 1.0 Version
**************************************************
     The number of configurations
--------------------------------------------------
        577
**************************************************
     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
--------------------------------------------------
        58    37   596
**************************************************
     Basis set for La
--------------------------------------------------
         15      8
         15      7
          7      8
         15      6
          1      5
          7      7
         26      5
          7      1
          7      2
          7      3
          7      4
          7      5
          7      6
         15      5
         15      4
         15      3
         15      2
         15      1
         24      5
         25      5
         46      1
         52      2
         53      2
         53      4
         56      6
         81      7
         55      1
         55      2
         55      4
         55      6
         56      1
         56      2
         59      4
         61      4
         66      4
         63      4
         65      4
         68      6
         69      6
        323      5
         71      6
         74      7
         75      7
         77      7
         80      7
         98      6
         99      6
        100      6
        101      6
        122      6
        123      6
        128      1
        129      1
        130      1
        190      3
        191      3
        249      5
        250      5
**************************************************
     Basis set for Mn
--------------------------------------------------
          1      9
          1     10
          9     16
          1     12
        121      9
         15     16
        196     14
          1     16
          7      9
          7     10
          7     11
          9     14
          7     13
         15     15
          7     15
         15     14
         15     13
         11     12
         15     12
         15     11
         15     10
         15      9
         17     13
         18     13
         41      9
         42      9
        119     10
        120      9
        132      9
        133      9
        137     15
        195     14
        346     10
        347     10
        366     13
        367     13
        368     13
**************************************************
     Basis set for O 
--------------------------------------------------
          7     40
        326     19
        386     18
        366     36
         26     32
         15     39
         15     38
          7     36
          1     36
          9     37
        191     26
         26     20
         21     37
          5     29
        291     23
         25     39
         15     35
        231     29
          2     26
         25     33
        516     23
          5     20
        256     22
          7     17
          7     18
        551     30
          7     34
        146     23
          7     22
          7     23
          7     24
        221     35
        281     23
        145     39
        331     22
          7     33
        356     36
        361     39
         15     31
         15     30
        226     29
         15     29
         15     28
        150     21
         15     26
         15     25
        476     32
        251     24
         11     21
        521     23
        111     33
         15     20
        301     34
         25     21
        306     19
        321     39
         16     29
         17     20
         17     29
         18     20
         31     23
         19     29
         19     32
        141     23
         20     32
         21     19
        236     31
         21     21
         21     22
         21     23
         21     27
         21     29
         22     20
         22     25
         51     20
         22     37
         23     19
        531     29
         23     21
        431     28
         23     25
         23     31
         23     32
         23     35
        156     36
        206     40
        101     30
         24     20
         48     31
         24     22
         24     27
         24     31
         71     35
         24     33
         24     34
         24     37
        205     40
         25     19
         27     23
         28     23
         36     38
         32     38
         33     26
         33     33
        171     22
         36     26
         34     33
         35     40
         34     40
         35     26
         35     38
         37     23
         38     22
         41     29
         38     29
         39     20
         41     27
         46     22
         39     25
         39     26
         39     27
         39     29
         40     18
        336     35
         41     25
         40     23
        161     27
         46     19
        401     29
         50     20
        341     26
         41     20
         41     22
         42     18
         42     26
         43     31
         44     31
         45     22
         47     19
         49     19
         57     36
        261     40
         59     36
         60     21
         61     21
         67     35
         68     35
        461     19
         72     30
         73     30
         75     27
         76     27
        246     24
        246     22
         84     30
         85     31
         91     17
         87     31
         88     31
         88     34
         89     17
        385     18
         90     21
         92     22
         93     22
         94     25
         95     25
         96     40
         97     30
        100     30
        102     18
        103     18
        104     18
        105     29
        106     29
        107     20
        456     40
        109     20
        110     33
        116     27
        113     33
        114     27
        355     39
        117     27
        118     27
        124     24
        125     24
        126     24
        127     19
        131     26
        128     26
        136     30
        496     39
        130     19
        133     22
        134     30
        138     30
        139     30
        140     23
        142     39
        266     35
        144     39
        147     23
        148     21
        149     21
        152     21
        153     21
        154     30
        155     30
        157     36
        158     36
        159     26
        160     26
        161     26
        162     27
        163     27
        164     27
        165     28
        166     27
        166     28
        167     22
        168     22
        170     22
        172     19
        173     19
        174     19
        175     37
        176     37
        177     20
        178     20
        179     20
        180     19
        181     19
        181     27
        182     23
        183     23
        184     32
        185     23
        186     23
        187     31
        188     26
        189     26
        286     21
        192     26
        193     17
        194     37
        195     33
        195     37
        196     31
        196     33
        196     37
        197     33
        198     33
        199     33
        200     21
        201     21
        202     21
        203     40
        204     40
        207     38
        208     38
        209     38
        210     18
        212     18
        213     18
        214     27
        215     27
        215     32
        216     20
        217     20
        218     20
        219     32
        220     35
        222     35
        223     36
        224     36
        225     36
        576     20
        228     29
        229     29
        230     29
        232     29
        233     29
        234     29
        235     18
        241     32
        240     31
        239     31
        242     32
        243     32
        244     32
        245     22
        247     24
        250     24
        252     24
        253     25
        254     25
        255     25
        257     22
        258     22
        259     40
        260     40
        262     35
        263     35
        264     35
        271     35
        267     35
        268     37
        269     37
        270     35
        272     35
        273     35
        274     38
        275     38
        277     38
        278     23
        285     36
        282     23
        283     36
        284     36
        287     21
        288     37
        289     37
        290     23
        292     23
        293     39
        294     39
        295     33
        296     33
        296     37
        297     33
        297     37
        298     33
        299     40
        300     40
        302     34
        303     34
        304     33
        305     33
        307     35
        308     35
        466     32
        310     35
        311     23
        311     35
        312     18
        561     35
        560     35
        315     18
        316     20
        317     20
        318     20
        319     20
        320     34
        321     34
        322     34
        322     39
        324     23
        325     23
        327     17
        327     18
        327     19
        328     17
        328     19
        329     22
        330     22
        332     32
        333     32
        334     19
        334     31
        335     19
        337     35
        338     35
        339     35
        340     35
        342     26
        346     21
        344     26
        345     26
        347     21
        347     22
        348     21
        349     27
        350     27
        351     27
        352     27
        353     23
        354     23
        357     36
        358     36
        359     39
        360     39
        362     37
        363     37
        364     37
        365     36
        367     36
        406     32
        369     36
        370     36
        371     33
        372     33
        373     33
        374     33
        375     31
        566     25
        380     22
        378     31
        379     31
        382     22
        383     22
        384     23
        387     18
        388     18
        389     37
        390     37
        391     23
        392     35
        393     35
        394     39
        395     39
        396     28
        397     28
        398     28
        399     28
        400     29
        402     29
        403     29
        404     32
        405     32
        407     17
        408     17
        409     25
        410     25
        416     28
        411     35
        412     25
        412     35
        413     25
        413     35
        414     35
        415     35
        417     28
        418     28
        419     28
        420     28
        421     28
        422     28
        423     28
        424     37
        425     22
        426     26
        427     26
        428     26
        429     28
        430     28
        432     28
        433     26
        434     20
        435     20
        436     20
        437     17
        438     24
        439     32
        440     32
        441     32
        442     32
        443     34
        444     28
        445     28
        446     21
        447     21
        448     21
        449     21
        450     25
        451     25
        452     32
        453     21
        454     40
        455     35
        455     40
        456     35
        457     24
        458     24
        459     24
        460     18
        461     18
        462     26
        463     26
        463     28
        464     32
        465     22
        465     32
        466     22
        467     22
        468     22
        469     22
        470     29
        471     29
        472     20
        473     20
        474     20
        475     20
        477     31
        478     31
        479     31
        480     31
        481     31
        482     31
        483     26
        484     26
        485     26
        486     34
        487     22
        487     34
        488     22
        488     34
        489     34
        490     23
        491     23
        492     23
        493     39
        494     39
        501     29
        497     39
        498     39
        499     24
        500     24
        502     29
        503     30
        504     36
        505     30
        506     30
        507     30
        508     20
        509     20
        510     20
        511     20
        512     20
        513     23
        514     33
        515     33
        517     23
        518     23
        519     23
        520     23
        522     23
        523     23
        524     23
        525     28
        526     28
        527     28
        528     28
        529     27
        530     29
        532     32
        533     32
        534     28
        535     28
        536     28
        537     20
        538     20
        539     20
        540     29
        541     33
        542     33
        543     33
        544     33
        545     33
        546     22
        547     22
        548     31
        549     31
        550     31
        552     21
        553     21
        554     35
        555     35
        556     35
        557     23
        558     27
        559     27
        562     35
        563     35
        564     35
        565     25
        567     25
        568     24
        569     24
        570     24
        571     26
        572     22
        573     22
        574     19
        575     19
        577     20
**************************************************
     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.)
--------------------------------------------------
   7.89497139165312       3.032389445918606E-002 -2.240761763475282E-002
  2.948016808163924E-002   7.89395414008291      -2.206868932758640E-002
 -2.366083305980299E-002 -2.443379645254191E-002   7.93151040988408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129918093816983       0.178161566348842       4.152223682063225E-002
   4.14532284647177       0.125745697302904       2.936548148073702E-002
  0.212153442396283        4.05796229312103       2.947724759698321E-002
   7.82234134129251        7.73401282571188        3.96096803887103     
   4.09140861700301        4.13980719429707       1.723721803243333E-002
   3.80709538091532        7.78607205036655        3.97097846722744     
   7.73974540210501        3.85480701683691        3.97073642274606     
   3.85927331233139        3.77136458901016        3.98135516766543     
   1.99490111106285        1.97494668433675        2.01159865244962     
   5.94228465785815        1.98997987993042        1.99989501857459     
   2.00956353570382        5.92188047495518        2.00018653128812     
   5.95712567255010        5.93713507536274        1.98930876546259     
   1.98311803858905        1.96262600231151        5.97718297824262     
   5.93057010535353        1.97785209992324        5.96584276510694     
   1.99784242286393        5.90966107797114        5.96611003959570     
   5.94530301382703        5.92480836882390        5.95483287265454     
   2.24766909288120        1.58572029352801       0.140276353602898     
   1.76005857638370        7.88377627029677        2.35624902751937     
  3.428406754371281E-002   2.22415439065997        1.65618828783931     
   5.55340626350565        2.24291302789841       0.128821065608670     
   6.19136229260158       2.865869259998329E-002   1.64408981108842     
   3.95524735396118        1.72590375495422        2.36657607806551     
   1.61941693706650        6.17478592708504       0.129724082636430     
   2.25897516049027        3.96003383554457        1.64441567778634     
  2.434861590197583E-002   5.65784213710342        2.36727644754168     
   6.20912334307979        5.54761207244793       0.117328065162678     
   5.69315278835225        3.95159226064362        2.35630100965498     
   3.99469926415782        6.18594623051883        1.63327535793577     
   1.74193113823469        2.36407926630990        3.88224951122725     
   1.73501684545577        7.87828230581789        5.64701805056964     
  1.406350209496363E-002   2.22541987884308        6.29561183976965     
   6.33114255376957        1.73734612159441        3.87167005369655     
   6.19433582001906       8.078847793457571E-003   6.28474820784131     
   3.95205688386432        1.69999197333119        5.65868985517078     
   2.39958816471969        5.66886330035264        3.87097917013646     
   2.26032464705308        3.94098477638418        6.28534848722402     
  2.066828454705577E-002   5.63136597870856        5.65798692350395     
   5.70497631014922        6.32647012609312        3.86066729896261     
   5.66655629621406        3.94761729621641        5.64720629730914     
   3.97490885879770        6.18785612750270        6.27422211071223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -331.023300240027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.198901123308820E-003  2.369866280696490E-003 -5.587880363567340E-003
 -2.149572181018189E-003 -3.526941287010040E-003 -2.497341698020056E-003
 -1.532923276471974E-003 -7.773239282510724E-003 -1.423187606276510E-003
 -1.670489405682585E-003  4.471694653820323E-003 -1.123197051920970E-003
  6.118625548140413E-003  7.875854961664435E-004  2.920892692159207E-003
 -1.268153589880903E-003  3.660362602337693E-003  2.187863974926357E-003
 -4.115326340717041E-003 -1.954339230196793E-003  2.581217258578845E-003
  7.323435979974104E-003  2.614516480960929E-003  4.382550755448790E-003
 -1.542845252916632E-003 -2.009467910795907E-003 -7.739038564623849E-003
  3.461851336391537E-003  4.397970695578131E-003  7.792953766414669E-003
  3.033306155910702E-003  6.318880519363108E-004  2.734965937745029E-003
 -1.682206086124320E-003 -4.527811672434259E-003 -6.614509236147816E-003
 -1.444472666878056E-003 -1.156652259945007E-003  1.048912243188514E-003
  2.260831545886473E-003  1.455808533151526E-003 -1.077923549845283E-003
  1.268317401358840E-003  9.338815533293093E-004 -6.081250141829308E-004
 -6.559891126229924E-004 -1.874985773568129E-003  1.062383462031810E-003
  4.715067287690006E-004 -3.111888879199915E-004  2.079670056364087E-003
  3.280939540362775E-003 -8.119987567908184E-003 -3.316484422686849E-003
  1.887080938932185E-003 -7.733745188982466E-004  1.067165976117610E-003
 -2.608576101139121E-004  3.542032801320087E-004 -9.335616495983676E-006
 -3.488643318438467E-003  5.378117968149563E-005  5.815605122870675E-003
 -3.928373764101396E-004 -4.526741438254092E-004 -9.861510047045410E-004
  4.502973302070325E-004 -6.757615408025004E-004  1.393668590517493E-003
 -3.111144624790977E-003  7.898050240650387E-003  4.602697394269878E-003
 -6.198082333357175E-003  2.024531285219823E-003 -5.182547382174310E-003
  2.000708011470140E-003  2.172117688548763E-003  1.523198338768785E-002
  3.668548335182490E-003 -8.564070014977096E-004 -5.480128205471975E-003
  7.477561666665511E-003 -2.075034824853905E-004  5.785489113386108E-003
  1.429676046177129E-003  7.856542471434418E-004  3.514446801797598E-003
  7.058790613823471E-004  2.983358373427520E-003 -2.444244951262975E-003
 -8.776333247658643E-004 -2.453357523446858E-004  4.475659049512441E-003
  2.480327485551969E-004 -2.182730312177839E-003 -5.683718120458341E-003
 -4.211779303058766E-003  5.757792695482184E-003  3.506708193336093E-003
  1.517808469671264E-003 -2.727056324594285E-004 -4.647072578948395E-003
 -7.198571162448271E-004  1.088912639985559E-003 -3.883129825930632E-003
 -1.297181539387796E-005 -2.805808315149642E-003  9.667025795524834E-004
 -3.079004508027512E-003  9.333644724316353E-004 -2.347073593122009E-003
 -1.139599036050698E-003 -1.551603900785038E-004 -9.992032463649176E-003
  4.089417661107358E-003 -5.647890103568112E-003 -3.923579920069531E-003
  4.179620282470253E-003  2.505607728823961E-004  1.599002259268423E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.31181873921437        1.45904896609791        1.18190082783706     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.187169906620965       6.373732206489559E-002  1.832035771381519E-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.)
--------------------------------------------------
   7.97906569748316       8.086365768241069E-002 -2.711956473696053E-002
  2.951718203571300E-002   7.92010420511366      -1.734338599559050E-003
 -2.383539846756895E-002 -2.461406464640725E-002   7.99002767955851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124877812122883       0.182883245587229       4.413621392486674E-002
   4.21058643920087       0.166655307162105       4.892822886646755E-003
  0.200545319204920        4.08333070041469       5.073411806118860E-002
   7.92623839378539        7.82366398391752        3.99687332876624     
   4.13525621476794        4.19427339673655      -1.630421599673431E-003
   3.85654015814506        7.83593955709038        4.03348802505003     
   7.83017561557316        3.93902491708535        3.97011535647207     
   3.88522497537744        3.80902516747893        4.02408808372647     
   2.05539979359857        2.03970546972730        2.01227889111904     
   6.00106342292901        2.02279676764900        2.03711132110551     
   2.01803053954546        5.90798742338447        2.05752091599390     
   6.03246045339825        5.97185857568515        1.97490525419784     
   2.03293151057398        1.99868306901480        6.09014026167460     
   5.98674185977855        2.02711561598073        6.05902082192155     
   2.01166199312239        5.96315027279238        6.04965784289736     
   5.98313612796863        6.00618965431850        6.03724642697024     
   2.27254343813090        1.56272215979663       0.202724871818363     
   1.68741499286791       6.094956630210449E-002   2.40361164940725     
   7.96123579275705        2.35915692653587        1.67419860994643     
   5.60557611697541        2.33700119578595       7.243321818603260E-002
   6.28406313024624       5.992400974404084E-002   1.72235871597086     
   3.94953811167005        1.71489383470737        2.43955052438088     
   1.61427932955733        6.30876908006090       0.125715403037094     
   2.27840981016204        4.00721929963319        1.57449381672587     
   7.93345781359341        5.76368209344938        2.40461471819953     
   6.27081268051903        5.52029236523946       0.112266331979215     
   5.67527590795270        4.00951540809143        2.28385610560081     
   4.02945416547211        6.19463618489546        1.62296531258750     
   1.77958072564529        2.28220158456297        3.99597209365416     
   1.77644040811200       0.101281031478678        5.73907777954534     
 -9.877101834074302E-003   2.28781577790630        6.30170712425099     
   6.32216360120140        1.75119810292758        3.86558478186726     
   6.32045287205016        7.93440376626637        6.28507227844661     
   3.94262980463266        1.74064730986323        5.69965583343883     
   2.47220606924095        5.75605513654674        3.91175679235169     
   2.25722690435975        3.93161014919146        6.26261965307545     
  1.990633747179054E-002   5.79009831217198        5.71211353922060     
   5.77391279472825        6.38514676685335        3.92536559096048     
   5.80649937532132        4.02991461253943        5.62586942417719     
   3.92614023780583        6.17766158113002        6.35942436640529     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.975731862018     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.217411949003551       0.203935306426731       0.153588465544027     
 -0.342203330085022      -0.228736004906975       0.357377470714777     
  3.064434585959601E-002 -0.201278646356711      -0.400660321473602     
 -0.153352788137637       0.210807678182497       0.139758277136102     
  1.941401397809973E-002  9.781330911358641E-002  0.122818093236479     
 -0.130266285926344       0.134754056925370      -0.170600070748129     
 -0.245786782834251      -0.489896085939783       0.671471091737448     
  0.323383256736652      -0.170465732005738       0.121663591828797     
 -0.790932953303971      -0.929489545135209        1.06803214027094     
 -0.287812058338965       0.281699676991466      -0.527867353165885     
  6.836232119053010E-002   1.42708544601100      -0.769724780610662     
 -0.795757885296965       0.251372000634541       0.938904072932597     
 -0.623734392546925      -0.103554061817848      -0.719311236280310     
  0.188943492539033       0.281564764131798      -0.745853120915417     
 -0.556875028000277       0.236507699142266      -0.155606249275086     
  0.437944218792341      -0.371143024297803      -0.721833739856507     
  3.440302952631009E-002  0.273924871479144      -0.686193837736981     
  0.204517847083004      -0.527614861318169      -0.102325826299789     
  0.430103569194324       0.168086750770095      -5.711883493386495E-002
 -5.532779105576232E-002 -0.638112849438422       0.641090046295836     
 -0.152686089251740      -1.983184673574492E-002 -0.737149279321212     
  0.515035462459048       0.367695623814631      -0.526718734180943     
 -2.976226573387922E-002 -0.750806113160873       0.340658171560648     
 -0.174780875594835      -0.396531843765181       0.511666067815170     
  0.518904009917915      -0.281405690810512      -0.273830305137274     
 -5.693796687608457E-002  0.586683479525157      -0.154382310122111     
  0.112037179264634      -0.252432486031804       0.537915232007678     
  0.466480133438739       0.330341852381098      -0.148070654901495     
 -0.254825568517662        1.01681940165834       -1.01117226656907     
 -0.176806295255496      -0.698877265421348       0.121762236164281     
  0.371835327975443      -0.198246564604750       0.434996123988832     
  0.217406528037702       0.316210508476905       0.485803903804980     
 -0.566860984728572       0.508521213032998       0.520641609345871     
  0.766524959792036       0.103541424962741       0.352908254914082     
 -0.294696257599149      -0.374521557008346       0.195368144241321     
  9.727907007377197E-002  0.346049812664482       0.477141360983998     
  0.446292688329439      -0.542237495009004      -9.385570396755602E-002
 -0.192589135721977      -0.127400487836133      -0.366852842276192     
 -0.414168640902344      -0.140032643944650       5.158359930528852E-002
  0.841047763190826       0.283263891302639       0.142703352429903     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.1687118093136       -26.2524028003993       -32.5690318356785     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.01182069284222       -2.12109464489682       -1.86254942889226     
**************************************************
     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.)
--------------------------------------------------
   7.98283572181107       8.293447437710755E-002 -3.050781112459528E-002
  2.952274181558059E-002   7.92174441593761      -1.548583492447957E-003
 -2.384292976425244E-002 -2.462184197909443E-002   7.99255229726338     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124018846661780       0.183736692912151       4.480983371910843E-002
   4.21269430834515       0.167490249666636       1.132902949509831E-003
  0.197837713276369        4.08465357837718       4.932841988012519E-002
   7.93248751421786        7.82916372156943        3.99414712309311     
   4.13783603432544        4.19895871501898      -7.331094575409270E-003
   3.85890696511309        7.84021127338056        4.03561069774536     
   7.83482314832813        3.94309796394919        3.96537986701880     
   3.88662931096243        3.81284729736492        4.02432307958745     
   2.05894002270860        2.04316170489613        2.01300995812808     
   6.00508055369690        2.02440937835251        2.03634121773588     
   2.01999492468646        5.90484412873617        2.05972837978135     
   6.03735552991322        5.97352785354434        1.97110425569331     
   2.03777378671647        2.00048776150972        6.09697716715430     
   5.98968805741805        2.03037943168992        6.06168907230291     
   2.01171878785822        5.96654284318158        6.05090474295819     
   5.98190934620885        6.00923751595393        6.04070121349417     
   2.27785039265185        1.56277189179431       0.203292756852156     
   1.68255618792734       6.825916169037939E-002   2.40266411887078     
   7.95768139916490        2.37137391570183        1.67552753803666     
   5.60757823653547        2.33776342567638       6.711458798786711E-002
   6.28961378324335       6.073758357972217E-002   1.72193349045333     
   3.94898741380104        1.70886916542805        2.44167639216730     
   1.61583041732469        6.31294224876831       0.120303588534957     
   2.28383566583251        4.01034629006294        1.56590311313655     
   7.92670318777221        5.76288695722666        2.40708633504216     
   6.27230402746843        5.51459588431316       0.110680310976135     
   5.67089162402492        4.00929825678730        2.27624072276607     
   4.03586440622695        6.19052744110795        1.61415326762351     
   1.78223143723264        2.27112201068686        4.00033455485670     
   1.78057501841708       0.105596228072266        5.74523436491710     
   7.96889032471284        2.37461715295114        6.27092279766573     
   6.31645658913323        1.75121816991511        3.86059976888247     
   6.32439388734168        7.93609396171050        6.28334431440219     
   3.94306060543556        1.73695982268338        5.69933355837252     
   2.47587031224775        5.75907655281911        3.91182971179912     
   2.25908871199281        3.92989603758434        6.26004020749400     
  2.132106187983696E-002   5.80193465679534        5.71239163357984     
   5.77528555672429        6.38965880381285        3.92544365617796     
   5.81450543887858        4.03198445637056        5.61404769060559     
   3.91816455509537        6.17674058750362        6.36077257907015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.837139466319     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.262567371724160       0.182865510145263       0.142505210367992     
 -0.365457748883030      -0.225608575395197       0.390730458981866     
  6.339046677696357E-002 -0.217048767388806      -0.395695458119427     
 -0.189649576630234       0.217852771039894       0.157976841363275     
 -3.528871870576766E-003  7.337812730386636E-002  0.190402909607525     
 -0.117965468492319       0.148072118172167      -0.185643962229932     
 -0.283452433384995      -0.521451300183426       0.710120374923616     
  0.364398593979986      -0.199717990052736       0.107609524616909     
 -0.803353894241563      -0.978741305610707        1.06869613330726     
 -0.349494615148557       0.294066396270488      -0.569111909810135     
  6.066121877183940E-002   1.49506787483157      -0.862808900859093     
 -0.901162107943971       0.244786634930267       0.991672054872019     
 -0.667729981168549      -0.134698428104130      -0.779603941641166     
  0.188942723596383       0.264459608348162      -0.801973830992819     
 -0.615464965596936       0.241272155998740      -0.153418920557987     
  0.497254846007663      -0.367493909974028      -0.805892542033007     
 -4.744323275760255E-003  0.292194661433009      -0.689664134595481     
  0.199454587015915      -0.583069053983628      -0.119567114282419     
  0.465883688499563       0.158340245280089      -6.387463947240349E-002
 -5.782499870647313E-002 -0.641409970884822       0.657938213834452     
 -0.137516312586197      -1.585634167768362E-002 -0.760664830840493     
  0.553372709512332       0.401263067558351      -0.551982926722799     
 -6.308669446080370E-002 -0.754596931954073       0.356453037458329     
 -0.208934574401331      -0.439644992663031       0.556919113621921     
  0.575078331535853      -0.272590634791920      -0.300092778758375     
 -4.254566696887085E-002  0.622123797192507      -0.206456014624999     
  0.112526573538813      -0.254155189201074       0.570673625068937     
  0.506234081913409       0.369849829579950      -0.141067336465519     
 -0.272501463615991        1.08217190535953       -1.02690076678097     
 -0.193092125979795      -0.708202527218453       0.122976403514653     
  0.398945138180109      -0.208178817884757       0.454844613675789     
  0.252244271749687       0.304160120954760       0.530931747387156     
 -0.593119398137597       0.539764579673335       0.546825109299527     
  0.816767758891728       0.137713237620873       0.379791173868703     
 -0.302780092505816      -0.381832818048857       0.253427620633614     
  9.213353575670610E-002  0.370287703759966       0.472270236162639     
  0.474018381040059      -0.578062176911687      -9.002998922919461E-002
 -0.206076647077945      -0.133592654845521      -0.376836805826252     
 -0.437821774282252      -0.134972191584696       8.793441843573757E-002
  0.914757810262693       0.286195476329876       0.141847347413421     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.7310172267555       -26.6510439746473       -32.5945983863998     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.09296337117956       -2.09941871715289       -1.93143729746417     
**************************************************
     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.)
--------------------------------------------------
   7.98662454110691       8.479864728049383E-002 -3.385995606055225E-002
  2.952447089229661E-002   7.92326872434559      -2.190836417194954E-004
 -2.384997629999906E-002 -2.462911871443684E-002   7.99491441492235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123192320338740       0.184009118964555       4.536701221778562E-002
   4.21485792816033       0.168370868657168      -2.396367321814038E-003
  0.195279041728763        4.08563232906222       4.889794571208584E-002
   7.93837601487991        7.83459605237149        3.99263822456767     
   4.14037369413969        4.20361101553662      -1.257569179804022E-002
   3.86138307138922        7.84498689140588        4.03861558485764     
   7.83977944462406        3.94681086853232        3.96060986547343     
   3.88822513406295        3.81687057794907        4.02488692888931     
   2.06257123619450        2.04603970556558        2.01481163363060     
   6.00946659289107        2.02502618497252        2.03532689566216     
   2.02179306890000        5.90212970847690        2.06294892955244     
   6.04271042985640        5.97592273232002        1.96831920349884     
   2.04243460143040        2.00192913540049        6.10324215331359     
   5.99227996264906        2.03338972144426        6.06433659627222     
   2.01181467486786        5.97037878911750        6.05243076805704     
   5.98091562073909        6.01204372241704        6.04499470448158     
   2.28338285538432        1.56449020853792       0.201980031158383     
   1.67738318051543       7.661686912512146E-002   2.40181746550705     
   7.95470391139585        2.38231530949013        1.67689464279668     
   5.61036455759489        2.33759743238791       6.486170485045460E-002
   6.32538382145136        7.98460935643834        1.71939897719178     
   3.94938617476954        1.70302695574647        2.44548386479534     
   1.61706907905904        6.31594792036415       0.116371779072325     
   2.28870383396286        4.01188451253472        1.55831117384104     
   7.92226434655740        5.76187993259633        2.41030977297947     
   6.27369383360396        5.50986339153395       0.108969354069132     
   5.66764760633522        4.00759098753840        2.26944940169533     
   4.04381363839848        6.18677034349698        1.60452295497909     
   1.78542684712603        2.26258449872808        4.00434841736246     
   1.78445962628258       0.110240904744792        5.75090388486834     
   7.96933318358541        2.37974033196086        6.26907409893095     
   6.30904684708925        1.75227314878188        3.85802407885520     
   6.32890868106758        7.93736522444678        6.28570091329171     
   3.94462754864751        1.73341916208621        5.69908449379674     
   2.47985305661205        5.76262860593580        3.91277091123407     
   2.26169185090693        3.92801341082737        6.25902652327462     
  2.476276709827144E-002   5.81293447407234        5.71281190951808     
   5.77461366513091        6.39392395346903        3.92717469622187     
   5.82074070096944        4.03403685108939        5.60222941884877     
   3.91186511521123        6.17527889094501        6.36353631427993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.712771490384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.297394398049469       0.186536096359235       0.135463211551226     
 -0.373218620708026      -0.226692312179225       0.415534652906076     
  0.105721570987941      -0.227569597226425      -0.399249452718528     
 -0.219585804525253       0.225955771120163       0.177406285461010     
 -2.573000980718796E-002  4.112422190264516E-002  0.240453771828472     
 -0.109081351112039       0.143828621626428      -0.191374079726574     
 -0.314312672996597      -0.553837007463684       0.746605925719451     
  0.402985952356114      -0.231619708106060       8.988313244479339E-002
 -0.807559094346633       -1.01712127782184        1.03231248042233     
 -0.411208997273431       0.319569008435858      -0.586995210814441     
  5.874203369051096E-002   1.53961341245820      -0.954626971233176     
  -1.00809830794444       0.219015608112673        1.02410821856883     
 -0.698896922414221      -0.153584055841637      -0.818988681765462     
  0.194950565984095       0.252209634994628      -0.840093239112628     
 -0.655235673293795       0.236841057165791      -0.141868698144118     
  0.553718352376502      -0.364750313618475      -0.880735241093809     
 -4.258688061648794E-002  0.308236461682047      -0.664792476414180     
  0.200210161392624      -0.635697663948961      -0.138504687544695     
  0.499235142318201       0.143964396576372      -6.301976851586263E-002
 -6.193323016261059E-002 -0.643191930731891       0.655947229011330     
 -0.126463976194054      -5.640573998613405E-003 -0.767281570408549     
  0.583141697709686       0.437100309208081      -0.594947543560523     
 -9.157608626725727E-002 -0.759215210267712       0.369345404988361     
 -0.239972061980306      -0.470619000375296       0.609317710307289     
  0.618904359026808      -0.255518508815528      -0.326890463712933     
 -1.752513938556680E-002  0.657177340833589      -0.248728861298724     
  0.119650839119369      -0.245074874184658       0.603948526614989     
  0.525722411736755       0.410525571442236      -0.119982498238242     
 -0.290570039906028        1.14360309806573       -1.03573762988447     
 -0.209121047123681      -0.722087257176494       0.118492426559852     
  0.416901244535258      -0.218558920661962       0.467694592199420     
  0.302728209197178       0.280289634945349       0.552552014907883     
 -0.622042316693140       0.565117182650343       0.561051853607638     
  0.856174446540731       0.173218586735452       0.412367407516905     
 -0.312635060765310      -0.386583980244520       0.307505866791477     
  8.258633068261327E-002  0.392190218194460       0.463769499897907     
  0.483800459884541      -0.615212823893871      -8.827884588528959E-002
 -0.201420485813762      -0.138190613250330      -0.388762614666318     
 -0.452016548995556      -0.126836701337285       0.137432731962896     
  0.972691543566148       0.295418204883775       0.136865637182505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.0253299903070       -27.3028607480022       -33.1952253046665     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.42869705019554       -2.17127653379665       -1.64299470183064     
**************************************************
     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.)
--------------------------------------------------
   7.99017596520249       8.695068880047400E-002 -3.644009938656104E-002
  2.952451319263376E-002   7.92425060625783       9.978790948724676E-004
 -2.385726327652648E-002 -2.463664374539898E-002   7.99735713238938     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122628498890468       0.183456140022433       4.602364485997325E-002
   4.21644366172415       0.169297194941973      -5.390151510741258E-003
  0.192672956361897        4.08651962660077       4.841861242079606E-002
   7.94316318478634        7.83909777022442        3.99217215285594     
   4.14219983135457        4.20803651463823      -1.719826264985689E-002
   3.86390459851159        7.84995622361259        4.04159586918969     
   7.84440213825060        3.95043195920798        3.95646639729119     
   3.88970175101406        3.82134977437829        4.02556689326003     
   2.06633088641317        2.04854402684233        2.01728376216721     
   6.01418059164282        2.02477942359970        2.03513943165215     
   2.02426755077311        5.89989587290431        2.06577865633694     
   6.04844449580909        5.97828962203547        1.96685531035583     
   2.04676327172183        2.00272192122570        6.10911397672464     
   5.99507160697464        2.03653997461669        6.06706659277235     
   2.01196679528430        5.97485749791226        6.05446540262886     
   5.98002788521961        6.01477894500762        6.04969121222102     
   2.28854152526480        1.56549413441903       0.200213097296451     
   1.67122543743474       8.496925883204259E-002   2.40086201656973     
   7.95292968718356        2.39389280032235        1.67843383248928     
   5.61248949004480        2.33581167959382       6.363067744062055E-002
   6.33277938090707        7.98548861267007        1.71859445923210     
   3.94954289486765        1.69636324660488        2.44826119867657     
   1.61867855373037        6.31790912308567       0.111784661417236     
   2.29330393302997        4.01231723677818        1.55150244044261     
   7.91977259609021        5.76106302139534        2.41296093351877     
   6.27408000554119        5.50585703770121       0.107963753995039     
   5.66325210775630        4.00384174190455        2.26516686664756     
   4.05273648304527        6.18367524041427        1.59253717443589     
   1.78886212317066        2.25628879903823        4.00731081979271     
   1.78639379660183       0.114589655652893        5.75785034386342     
   7.96983588779913        2.38319410075154        6.26959089233555     
   6.30126932812632        1.75509197311847        3.85812933375064     
   6.33195054298308        7.93952043017563        6.29144703337860     
   3.94801905156289        1.73034706633193        5.69977362159225     
   2.48407251436776        5.76523259606289        3.91457326706841     
   2.26560418387217        3.92644680708199        6.25909468166313     
  2.874905549472615E-002   5.82363769147402        5.71313455002915     
   5.77415622145861        6.39828543204359        3.92921105014479     
   5.82606260810510        4.03760835457860        5.59155073784584     
   3.90656471456322        6.17383749026679        6.36916617444670     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.608062435051     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.331881195431927       0.200185680636029       0.126665685282019     
 -0.371706968450268      -0.225039973392471       0.437027187937187     
  0.148311102849040      -0.240592344057721      -0.397132377323177     
 -0.246258432177645       0.238973510435706       0.192256880011688     
 -3.903876094202558E-002  3.288562920929538E-003  0.285976407650091     
 -0.102319837957993       0.137814682618545      -0.191575404135977     
 -0.343967156959605      -0.584863338199479       0.777962512805322     
  0.441293415688801      -0.266179469846110       7.691563236887802E-002
 -0.815367141005675       -1.05122826221270       0.970907984807938     
 -0.472844265771514       0.349930744553741      -0.603932242732588     
  5.454323066184733E-002   1.56196866608959       -1.03581340906963     
  -1.11219949249461       0.185986935569006        1.02776726213880     
 -0.716008370528176      -0.155029282295748      -0.844029988891700     
  0.194931949987418       0.243616052860787      -0.862063666248831     
 -0.680164467704930       0.221498500415932      -0.130025333879689     
  0.599529278153066      -0.353926700150641      -0.936786426424405     
 -8.345829622162901E-002  0.328476712758795      -0.626007129139549     
  0.207820242867734      -0.684616046328059      -0.151863501597442     
  0.525414721654711       0.126458563115527      -5.440388321278059E-002
 -5.991149435330947E-002 -0.633700692998403       0.648366411700570     
 -0.117037591281040       1.775723170884298E-002 -0.754304861899548     
  0.606283148916597       0.466810947625046      -0.633732292867161     
 -0.117592154176305      -0.763797659281856       0.379721509940307     
 -0.267310615639937      -0.489463721978469       0.662360414588102     
  0.644912593362024      -0.241067161235237      -0.347753456983069     
  2.302098955382567E-002  0.682293651035665      -0.286315094279176     
  0.136654216920059      -0.218893082477368       0.628143600022881     
  0.531021552653208       0.446676033660794      -7.171663094070971E-002
 -0.305130040610038        1.19138894868145       -1.02913058907912     
 -0.214072354635014      -0.730861804787603       0.101985315404492     
  0.428260512916475      -0.218865076478931       0.470906441407888     
  0.360659655620820       0.243480854767849       0.558082305013411     
 -0.645409285230858       0.570354264096063       0.554475903417166     
  0.871016130320577       0.203260459449697       0.436207717725413     
 -0.319622282193621      -0.377756066988035       0.359458276186222     
  6.124583884364353E-002  0.402499678969314       0.449995912444418     
  0.484279962376396      -0.651304094942907      -8.691088878736405E-002
 -0.192862575768333      -0.139927162482181      -0.394708706538202     
 -0.454617185262224      -0.128685377156958       0.190510870772924     
   1.01525677752986       0.308252056598877       0.113113502855192     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.2244816122762       -27.7795219528835       -33.7535119470070     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.77061213532188       -2.43922133728799       -1.35043556907668     
**************************************************
     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.)
--------------------------------------------------
   7.99421923095832       8.864086960426376E-002 -3.825067677588470E-002
  2.952571136738105E-002   7.92522348919813       1.814592558467158E-003
 -2.386368120634135E-002 -2.464327133920551E-002   7.99950853073486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122250503188528       0.183175345424279       4.613001888285464E-002
   4.21876671770475       0.170150647372973      -8.247473347855446E-003
  0.189991856639332        4.08765698814245       4.788579275748625E-002
   7.94868403381156        7.84304777994095        3.99195265227725     
   4.12039026473204        4.18746724184561        7.97826509475883     
   3.86616456592858        7.85435457024843        4.04406960940217     
   7.85000917239130        3.95390245126816        3.95302363834520     
   3.89141730450729        3.82579782105667        4.02638185452135     
   2.06961925737792        2.05039319812629        2.02079033203186     
   6.01938797331049        2.02437889063264        2.03505631778817     
   2.02734136259598        5.89832744752538        2.06839222073859     
   6.05490195671882        5.98106451469242        1.96583263875145     
   2.05042987724815        2.00240207669760        6.11452426603787     
   5.99908719085067        2.03896927179446        6.06953351300210     
   2.01210546635739        5.97912398502111        6.05626485725275     
   5.98007979870892        6.01771927057180        6.05406896421113     
   2.29340615675746        1.56579307174046       0.197676066516603     
   1.66514619456753       9.155482797146007E-002   2.39941922933807     
   7.95282754605187        2.40577719822445        1.68095494631289     
   5.61466914228019        2.33176214490557       6.363273960899109E-002
   6.33944166073113        7.98608582495280        1.71699877596780     
   3.95069574873365        1.68921161170881        2.45060360974022     
   1.62198598299440        6.31828708062126       0.105774306917158     
   2.29850974669090        4.01022755932040        1.54522168229700     
   7.91770146245701        5.75873721796597        2.41320680623183     
   6.27540559016855        5.50232938152328       0.106952534362253     
   5.66059465505267        3.99918022465644        2.26113623388353     
   4.06227874808844        6.18080380948230        1.58048630356034     
   1.79112685832930        2.25131849468809        4.00940319322962     
   1.78745801007752       0.117310373716336        5.76654292994013     
   7.97122282598914        2.38166739867514        6.27120161535126     
   6.29516270515633        1.75815589732394        3.85767488326216     
   6.33310693375758        7.94257633355009        6.29674713959685     
   3.95412634973503        1.72811043344777        5.70172876446990     
   2.48636305145569        5.76586537222895        3.91600975044210     
   2.26984869704651        3.92405802200781        6.26067277259438     
  3.321285558459454E-002   5.83432412334012        5.71370234993457     
   5.77387884796304        6.40336673460113        3.93177873436041     
   5.83033922873679        4.04239659079047        5.58215591920727     
   3.90516942716435        6.17384774410607        6.37651063809178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.527262819123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.369824644919466       0.206812708619203       0.116494595305400     
 -0.370345385291088      -0.220282915537927       0.456464744437989     
  0.197036536495729      -0.249578184255494      -0.386717445102067     
 -0.280702764624624       0.257349014944784       0.208817353147255     
 -4.798737698785669E-002 -3.937577767334767E-002  0.324750297763954     
 -8.270672666707944E-002  0.135183884064704      -0.182874598931137     
 -0.376619633118383      -0.615688589676700       0.792943478988776     
  0.482228166199044      -0.307687013605960       6.278584906819812E-002
 -0.812208133134575       -1.08031385894202       0.874876999308924     
 -0.530376302767603       0.378453670125076      -0.623721281923419     
  4.915773767183967E-002   1.55475753308568       -1.13362499858333     
  -1.22219589777797       0.145360078641645        1.01180596371973     
 -0.706909452609727      -0.149159443927103      -0.857603985876762     
  0.179469904824165       0.241010851085907      -0.875257692581226     
 -0.668345852374411       0.202943032030360      -0.106599206291551     
  0.635521503121287      -0.338401299240791      -0.982147551890674     
 -0.128510814665310       0.349273916827375      -0.570670205819351     
  0.214839477750050      -0.722330557090932      -0.156416590268468     
  0.541794061906793       0.101313605177673      -4.682883625060747E-002
 -5.040381401117545E-002 -0.609490424532263       0.633067171679772     
 -9.820070908457319E-002  4.603272614755904E-002 -0.734200504529289     
  0.615123380856374       0.493261146486162      -0.659635095046499     
 -0.151686012612497      -0.760735041290083       0.399816715938788     
 -0.294316438638204      -0.479577874589098       0.717629523126557     
  0.675555563408215      -0.222563906704899      -0.354362758233051     
  6.639834573860523E-002  0.703143474254623      -0.321673514431250     
  0.147020822728232      -0.186675752646779       0.652456855556180     
  0.529400832445500       0.475079299128659      -1.033756832551414E-002
 -0.310177477698094        1.21977285897217       -1.00358817660393     
 -0.208455101783478      -0.726277020612775       6.792693203668107E-002
  0.426426663207747      -0.201910573631039       0.471014982140307     
  0.421628854228370       0.204399194163393       0.570964027883577     
 -0.648729798182850       0.556797375288881       0.543149477917295     
  0.855993241079398       0.224576561314098       0.442714015399842     
 -0.319866133383297      -0.359706929392903       0.421412579293918     
  3.334651660897844E-002  0.410501927792176       0.426613650615708     
  0.468374727582026      -0.684861166966973      -9.024160563423458E-002
 -0.179583105000606      -0.142074354508112      -0.400765539437847     
 -0.441117383363596      -0.143767482406888       0.238342976014981     
   1.01596948620063       0.310210382374980       6.735135237250753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.6218226165399       -28.2792285266729       -34.5165205694317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10696325050399       -2.76080561507749       -1.11720897617034     
**************************************************
     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.)
--------------------------------------------------
   7.99466152034646       8.881593607730418E-002 -3.846715230098328E-002
  2.952594204676292E-002   7.92534466531948       1.888910895712515E-003
 -2.386429566745161E-002 -2.464390587382570E-002   7.99971450846525     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122193847524671       0.183126360270831       4.613685671933175E-002
   4.21901134553996       0.170203896285926      -8.542414650408347E-003
  0.189703531579655        4.08778437823922       4.787073774341011E-002
   7.94925383737418        7.84349277234327        3.99186335672228     
   4.12062843364099        4.18784139099960        7.97804687810135     
   3.86639341193691        7.85481102532360        4.04430966455878     
   7.85063756989734        3.95423611099370        3.95263550932586     
   3.89159671743424        3.82625107641379        4.02640463901342     
   2.06991902225892        2.05048312902132        2.02117959303943     
   6.01985115624426        2.02441282440833        2.03498136801223     
   2.02763532014745        5.89822457395797        2.06855680156570     
   6.05551042887030        5.98143657347383        1.96568436804332     
   2.05079021474338        2.00237743988952        6.11505061484948     
   5.99955231507187        2.03918021398042        6.06966995325668     
   2.01208699265635        5.97963521387087        6.05643477584961     
   5.98010930816616        6.01805634521569        6.05439407895400     
   2.29388202483057        1.56584367856286       0.197353540035640     
   1.66457058391653       9.199918363736956E-002   2.39926040598105     
   7.95289466467818        2.40706030631515        1.68136936844392     
   5.61486055253236        2.33120943634799       6.354379393056515E-002
   6.34006443454542        7.98618098244451        1.71666795013103     
   3.95085792399166        1.68856084117485        2.45067696934015     
   1.62228718496885        6.31819290636120       0.105115595654851     
   2.29889762026290        4.00995600821845        1.54474238817297     
   7.91760814475471        5.75846286165384        2.41301855540017     
   6.27549964338269        5.50194476842857       0.106737641788229     
   5.66039625851188        3.99869730892837        2.26070737459347     
   4.06335113073825        6.18069241920127        1.57916774151440     
   1.79137934990352        2.25094334144454        4.00945302963389     
   1.78756844747110       0.117462459269121        5.76746018248706     
   7.97155738336731        2.38139849488140        6.27135602164972     
   6.29470309945163        1.75841668021594        3.85762376382012     
   6.33310481601877        7.94303685765512        6.29737925238885     
   3.95495763194284        1.72792334045075        5.70205883185420     
   2.48643071020147        5.76588625351233        3.91620089960693     
   2.27025152662617        3.92384694519815        6.26091981837315     
  3.372352803148426E-002   5.83534223813395        5.71377391231207     
   5.77382128346817        6.40393915782054        3.93205977751800     
   5.83072739984871        4.04288781402049        5.58122180288636     
   3.90524556880150        6.17395361054937        6.37717334483262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.521913832061     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374114221582188       0.212218640451254       0.121126981010104     
 -0.368626100068097      -0.217291432436103       0.463291671284594     
  0.209393245525055      -0.249181577136368      -0.397102089574780     
 -0.286130035304956       0.260243348079302       0.213407989089490     
 -4.127824990122397E-002 -5.608685586781018E-002  0.321037418849020     
 -9.510020658049495E-002  0.121123009381280      -0.184602115961114     
 -0.374945412470308      -0.620523043935570       0.808368581396105     
  0.477487302081232      -0.317970435195409       6.115531707580768E-002
 -0.816126264811658       -1.08371517787653       0.857570189288531     
 -0.537725259015808       0.383479487939163      -0.624066304642159     
  4.490689083279935E-002   1.55771442755009       -1.14139985750016     
  -1.23673575292095       0.137955447350613        1.01338147024414     
 -0.715938459614952      -0.143926886313305      -0.866583952771956     
  0.175402542786623       0.240672657789930      -0.878500007924942     
 -0.660712664981013       0.187581920088662      -0.104174973234272     
  0.649283231669281      -0.343539038151035      -0.993696621596377     
 -0.141575111833694       0.352471483687902      -0.555439820624307     
  0.230540372838915      -0.729438883376958      -0.153657469392968     
  0.551859300654719       7.860375733339954E-002 -5.462495659625453E-002
 -4.708454058928980E-002 -0.592987559472132       0.630337120014506     
 -0.102510762252937       4.887627442907984E-002 -0.726904724437926     
  0.612804462281957       0.512534785960658      -0.665803001515784     
 -0.158415019261578      -0.757408425957716       0.412746076602254     
 -0.302348124153997      -0.474610832842914       0.733171602884830     
  0.682918809353781      -0.208792460125318      -0.355691701624677     
  7.462324753595083E-002  0.719010988101538      -0.319319391267834     
  0.158339127001752      -0.168956741899865       0.660296330254792     
  0.519180767247903       0.483681836899685       1.900776131270648E-002
 -0.312082272081891        1.22995752735809       -1.00434090350169     
 -0.206597027961690      -0.727116878992802       4.935473733817787E-002
  0.427876599237920      -0.192104100680963       0.466572580468488     
  0.441877971852018       0.199400006450344       0.570444007534369     
 -0.643072102040617       0.550124641775999       0.531544558293670     
  0.842213034700752       0.233233045392864       0.438848128996226     
 -0.320110187352782      -0.354086934612508       0.426999486493699     
  2.445864832335889E-002  0.416859198723829       0.422857048432863     
  0.457361237483985      -0.704098462775500      -8.703158466429775E-002
 -0.169083528403339      -0.148889338137213      -0.408963999172413     
 -0.440670439141686      -0.149716136395995       0.260162759706236     
   1.01787030645122       0.312890421595362       5.142182584417915E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.5103776205183       -27.7759191354417       -34.1849081042303     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.22971334297228       -2.89149856553187       -1.00178547390515     
**************************************************
     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.)
--------------------------------------------------
   7.99508802528794       8.898272324875353E-002 -3.871780854307982E-002
  2.952630230969929E-002   7.92547510142951       1.931234091799829E-003
 -2.386485884197232E-002 -2.464448744640035E-002   7.99990329406549     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122138993044351       0.183083862425296       4.616093537401146E-002
   4.21923024896231       0.170288633305280      -8.845076588190516E-003
  0.189423994264311        4.08789801114872       4.784095142914238E-002
   7.94980244849808        7.84393034259359        3.99172596173490     
   4.12086531526342        4.18820738273932        7.97779305620155     
   3.86660456421777        7.85526598482158        4.04448584040399     
   7.85122733950655        3.95456354722510        3.95219385438258     
   3.89179068556793        3.82669029611680        4.02640650776299     
   2.07017686519356        2.05046320823859        2.02159591533752     
   6.02028221443304        2.02446234429825        2.03482699234749     
   2.02794494413100        5.89819534110048        2.06865139744606     
   6.05607438898344        5.98180939458748        1.96554598545592     
   2.05112815680701        2.00235054522620        6.11553752027645     
   6.00001107741671        2.03935353283330        6.06969209592830     
   2.01205593598141        5.98015057706408        6.05653334269321     
   5.98015947198450        6.01838449664378        6.05460910183171     
   2.29439865870547        1.56597863118080       0.196911292018231     
   1.66403831251327       9.232306800085860E-002   2.39910050558962     
   7.95301147210906        2.40836716281312        1.68175969536988     
   5.61501547924449        2.33058784424397       6.358563325204736E-002
   6.34065834200047        7.98621426558618        1.71613391253759     
   3.95109624198671        1.68801729177233        2.45069313208169     
   1.62257488318980        6.31802530935431       0.104497409967348     
   2.29924011745391        4.00964686126830        1.54438034931294     
   7.91758229930859        5.75811957878810        2.41270108925766     
   6.27563531370836        5.50163681032802       0.106421092906877     
   5.66014871745657        3.99817323976422        2.26035157455163     
   4.06449715015838        6.18065950265742        1.57785138181173     
   1.79161385307877        2.25081299117179        4.00929586199870     
   1.78764865189941       0.117507571713704        5.76835762629522     
   7.97195619847550        2.38102808823043        6.27154516646423     
   6.29433244341947        1.75871499663093        3.85758223854764     
   6.33299418464186        7.94363061175552        6.29806958061270     
   3.95584415558058        1.72779005142185        5.70243404060219     
   2.48643040894431        5.76588601872482        3.91643801293573     
   2.27059100502702        3.92365328110703        6.26118251960852     
  3.430485241455045E-002   5.83625282757116        5.71382465416126     
   5.77374713978797        6.40450404671100        3.93224874954786     
   5.83104603404384        4.04337623076337        5.58024655016805     
   3.90548693970512        6.17417314435521        6.37777350722170     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.519841865229     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.377115052856063       0.212347114515237       0.117863749084212     
 -0.365799275741000      -0.216998546054702       0.463352819227123     
  0.215905856029498      -0.250011377492633      -0.394706842875291     
 -0.289260648652585       0.260353011077835       0.214534922913599     
 -4.297971527304698E-002 -6.002053587312231E-002  0.326770642807452     
 -9.183011400811016E-002  0.120373588704229      -0.183124922596955     
 -0.377584313246236      -0.622862321618339       0.807845746179326     
  0.480451512040711      -0.322155088082331       5.929288584192509E-002
 -0.816059350060845       -1.07891804767284       0.844678408331030     
 -0.541298286733862       0.384599819160989      -0.622685321213992     
  4.290800295726433E-002   1.55385652137560       -1.14723663425228     
  -1.24347885731189       0.130780746187472        1.00822806516950     
 -0.709808612494966      -0.144759927792898      -0.865071049107341     
  0.174774286761256       0.242226965821737      -0.877043217078230     
 -0.657183332750855       0.185975771965450      -0.101855162020248     
  0.650963847954965      -0.338974511220346      -0.993946576982506     
 -0.145545253866642       0.352365003966768      -0.549144758443408     
  0.229817184512099      -0.731987102735612      -0.154157999980522     
  0.548397323176249       7.565307341671321E-002 -5.461063434308315E-002
 -4.609793782699282E-002 -0.588589008885832       0.627351165939628     
 -9.979325533694457E-002  5.525650758392005E-002 -0.722950022244891     
  0.614834744733044       0.511137981062090      -0.665933607820918     
 -0.160968979430163      -0.754682680117262       0.413241013932531     
 -0.301820769485861      -0.468586775322639       0.734395388273418     
  0.683194154845669      -0.205643822136247      -0.354748044902440     
  7.715878787064281E-002  0.719145965247034      -0.321524177135017     
  0.158194391547791      -0.168344049896458       0.660567553599251     
  0.515390016739712       0.483703046610270       2.334240886868328E-002
 -0.310669229841897        1.22664880797196      -0.995727963810670     
 -0.204643821625516      -0.722260431787909       4.644733518955898E-002
  0.424824197629413      -0.189885767151402       0.465599770486349     
  0.444579329330900       0.195335064517050       0.569078669094562     
 -0.641106351290623       0.545616019511028       0.528906884343556     
  0.836931378160110       0.233211452902389       0.437211685867680     
 -0.318134469414385      -0.351568238561374       0.428829879790002     
  2.423919184550855E-002  0.416248716742657       0.420241814250071     
  0.454195466057633      -0.703638350714806      -8.757855617233772E-002
 -0.167715419079527      -0.148018727094976      -0.407827055762220     
 -0.438224619524627      -0.152283951460387       0.263404941752420     
   1.01084675172696       0.310687853512636       4.792528949896559E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.5448672365053       -27.8612900851284       -34.3125045512690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.23108351488027       -2.90293883932284       -1.03526841074719     
**************************************************
     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.)
--------------------------------------------------
   7.99549704743880       8.917734306896509E-002 -3.898154326818295E-002
  2.952665658875386E-002   7.92559689787798       1.964737525204156E-003
 -2.386541472102480E-002 -2.464506148517885E-002   8.00008963410249     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122095010100943       0.183051225223507       4.620309660314785E-002
   4.21944205030369       0.170385335286333      -9.154763320918319E-003
  0.189131592648993        4.08801993159689       4.779275671867977E-002
   7.95033278796982        7.84438891254182        3.99156352228728     
   4.12111564840440        4.18856592473722        7.97750611196624     
   3.86679125171991        7.85574638524735        4.04466277722658     
   7.85178181510800        3.95491515335901        3.95175122552044     
   3.89197481399614        3.82713692009477        4.02640596096917     
   2.07040056221784        2.05039327953638        2.02207298100885     
   6.02063536151566        2.02452739751792        2.03466060079839     
   2.02828548550341        5.89825355347572        2.06866921886895     
   6.05655779710749        5.98219271038252        1.96542128769745     
   2.05142822258308        2.00230833692456        6.11598274651839     
   6.00048186564929        2.03958014603863        6.06966605637735     
   2.01197923974259        5.98066688510834        6.05658537645358     
   5.98022975214708        6.01870119816491        6.05479008527195     
   2.29490346141817        1.56618932834830       0.196411548976852     
   1.66358728303257       9.252376358648320E-002   2.39889437127759     
   7.95320413387897        2.40972326530470        1.68214013155860     
   5.61519531733809        2.32991279736478       6.373917796594090E-002
   6.34120975803504        7.98623938969534        1.71545790380817     
   3.95138620048789        1.68756016980538        2.45062000377231     
   1.62284745350698        6.31773372570863       0.103989684391224     
   2.29952731388064        4.00922196654999        1.54411985137216     
   7.91766089776769        5.75775717741305        2.41226045880443     
   6.27581535376085        5.50146279443820       0.106105418030710     
   5.65992615035648        3.99759083999624        2.26014405561338     
   4.06569804378559        6.18070524465581        1.57646894058483     
   1.79176608495204        2.25087811275779        4.00895983031008     
   1.78769349342023       0.117480641782902        5.76922263892349     
   7.97238204927016        2.38063586882046        6.27177852711147     
   6.29404617647548        1.75898890955035        3.85763380972552     
   6.33277587571668        7.94436168837701        6.29888723731695     
   3.95690133759733        1.72766680960491        5.70286034195836     
   2.48638476028562        5.76581138881345        3.91670864167273     
   2.27092476195902        3.92354396339048        6.26148563325799     
  3.496362096804985E-002   5.83705723615100        5.71377200935753     
   5.77373644619767        6.40501204258488        3.93234938072870     
   5.83123830562809        4.04384378517702        5.57928876762887     
   3.90587578459638        6.17448734414578        6.37838299350225     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.521181402430     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.378952890089276       0.212042881709579       0.115929249353103     
 -0.363124184017813      -0.215408292681195       0.463197329250320     
  0.222405894522350      -0.250814807407027      -0.391280982409379     
 -0.291741920374270       0.260404494492019       0.215308929137159     
 -4.601015378079447E-002 -6.352101386226686E-002  0.330929200600619     
 -8.866748548898133E-002  0.118805425203455      -0.181252650992337     
 -0.378034344931116      -0.624133550483837       0.805099463770757     
  0.482685638943712      -0.323926243766257       5.729917209658419E-002
 -0.812968151894847       -1.07790163505782       0.830177933038587     
 -0.541781155973798       0.385197978241254      -0.621506023671160     
  4.040085640472155E-002   1.54563999055324       -1.15062857808173     
  -1.24655417713954       0.127934394326193        1.00233951862063     
 -0.706863878242832      -0.142300616571978      -0.864892609071460     
  0.172935982437349       0.242035270945910      -0.874606644776534     
 -0.648409941582993       0.182094142014688      -9.812905833917690E-002
  0.653032709212797      -0.335556750335827      -0.995510055362267     
 -0.150252718248113       0.352171588038651      -0.538215112551759     
  0.229765436416736      -0.729798610552842      -0.154045404062302     
  0.549091810480648       7.133491941803313E-002 -5.485142348609502E-002
 -4.495263599696149E-002 -0.583040134656039       0.623269570526137     
 -9.710224521724616E-002  5.776607543287263E-002 -0.717070188071640     
  0.610477735395338       0.510528387642982      -0.665240371736130     
 -0.164027539300663      -0.750984376818865       0.412514024252091     
 -0.301091014376497      -0.464178490950986       0.736559227249375     
  0.678649755872652      -0.202214522777327      -0.352352542692660     
  8.011629249674811E-002  0.718095353117643      -0.321661244447747     
  0.158197518416663      -0.161211846732596       0.659500435954374     
  0.513639830537179       0.483569367923133       3.035300373083545E-002
 -0.308194269794970        1.22310798847299      -0.988341702631653     
 -0.202683668676788      -0.717332939894075       4.205654958768793E-002
  0.421453950886085      -0.187138814785595       0.464089105558172     
  0.447533150210068       0.191874530204777       0.566813166401492     
 -0.637841930281499       0.538438327035345       0.524582681101711     
  0.828368874617642       0.234320056627492       0.434628318435821     
 -0.315491071572701      -0.347622948335967       0.431630342472081     
  2.235117665532761E-002  0.415053149049885       0.416399804837843     
  0.447362679978989      -0.703414264891198      -8.736934310129771E-002
 -0.166493080251645      -0.146789322780791      -0.409002931668837     
 -0.433963116370108      -0.154156240014669       0.267018254681185     
   1.00286995090166       0.307945024049187       4.262890645998208E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.7356724320560       -28.0505854790517       -34.5132647097882     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.22972626747813       -2.93563670233141       -1.02603871657351     
**************************************************
     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.)
--------------------------------------------------
   7.99587400629039       8.934713611226443E-002 -3.925213488351990E-002
  2.952697202967561E-002   7.92571670890791       2.008820898426664E-003
 -2.386592898054346E-002 -2.464559254477753E-002   8.00026202257011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122036984110595       0.183034589251824       4.624993094004839E-002
   4.21960423459486       0.170472370195855      -9.457844391942458E-003
  0.188855628833564        4.08813086255792       4.774278117195239E-002
   7.95082877975820        7.84480736341828        3.99138784011018     
   4.12135408442642        4.18890672970652        7.97720179370438     
   3.86695482197357        7.85620927207794        4.04483132329564     
   7.85230533180539        3.95524360471748        3.95130415978152     
   3.89217455866066        3.82755789534102        4.02638241443750     
   2.07059561419942        2.05026508456656        2.02258777660541     
   6.02090930907197        2.02459977399660        2.03449265892055     
   2.02861672798129        5.89835778990600        2.06861348547803     
   6.05698774495949        5.98255988194240        1.96533801521496     
   2.05169920130036        2.00224255328223        6.11636531279242     
   6.00094570179698        2.03979810865597        6.06960952761060     
   2.01183822887251        5.98118634046681        6.05664385550763     
   5.98030723512041        6.01898700053687        6.05490665224894     
   2.29538278026589        1.56645026369170       0.195811364895666     
   1.66314533906909       9.263390969798722E-002   2.39871349282916     
   7.95342343274943        2.41109432432415        1.68256981549711     
   5.61535137478532        2.32914746207739       6.400023612034694E-002
   6.34169704189198        7.98630753773801        1.71461660881382     
   3.95173509546008        1.68717303194836        2.45044873163731     
   1.62310580881138        6.31738510541770       0.103538162073462     
   2.29970683363736        4.00870308103430        1.54400940430758     
   7.91782571135886        5.75733069094717        2.41177969005232     
   6.27598410185020        5.50134185356425       0.105706876874256     
   5.65972265573708        3.99693128233768        2.26006143515934     
   4.06697265821824        6.18081410189473        1.57507492551500     
   1.79185241241956        2.25109448462908        4.00847433080061     
   1.78766498576219       0.117350028932172        5.77010937452379     
   7.97282437452949        2.38020940024290        6.27203588371145     
   6.29379368278885        1.75928144227735        3.85775405472750     
   6.33246934071269        7.94514349950408        6.29978266629700     
   3.95809706027335        1.72758484346212        5.70332312055476     
   2.48627388255504        5.76564865895724        3.91702870292336     
   2.27131774531308        3.92346412355168        6.26192084873934     
  3.566474571184897E-002   5.83780846884912        5.71367507105647     
   5.77374031816233        6.40553613345676        3.93236156242787     
   5.83135264732747        4.04433528357061        5.57838653317045     
   3.90641106530110        6.17482594262005        6.37898330602683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.525518579016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.380796507193145       0.212441135359423       0.114423705847920     
 -0.358399863823587      -0.213689180247045       0.462721468537183     
  0.228272973345095      -0.251464517191223      -0.387799311112236     
 -0.294744580460171       0.260497607205512       0.216496023134464     
 -4.816617496761679E-002 -6.787099712834778E-002  0.334652228545838     
 -8.545260340190008E-002  0.117494318639804      -0.179070046894967     
 -0.379073293283925      -0.625755201979715       0.803022288601374     
  0.483560168969756      -0.326308778626178       5.605927639182113E-002
 -0.810576434896643       -1.07362117534053       0.812933149788081     
 -0.541384412213813       0.384620517140410      -0.620006938504049     
  4.277422598764882E-002   1.53671418073987       -1.15206758250288     
  -1.24972022344944       0.122554997894173       0.994166444916712     
 -0.700826259184073      -0.140213421846836      -0.862440960767824     
  0.170863568105330       0.241451990335796      -0.871738665170421     
 -0.638325944925244       0.178216035841727      -9.501924929605343E-002
  0.653914545314202      -0.329869839276526      -0.994630183377612     
 -0.155142806345533       0.352245113266110      -0.526510033813753     
  0.230440351637724      -0.731560262111176      -0.153974520960940     
  0.545900213623548       6.574785851391034E-002 -5.543735804129966E-002
 -4.313987586998268E-002 -0.575729648097799       0.618531571209848     
 -9.385833650955960E-002  6.318840225669776E-002 -0.709648314606639     
  0.609777403857720       0.508562581198944      -0.662935391107178     
 -0.166300100910228      -0.748219647380528       0.414034396724888     
 -0.298838167357282      -0.454868323863205       0.737308036264945     
  0.676506691695790      -0.197973600965251      -0.350981951959330     
  8.342719963069373E-002  0.716992729067879      -0.321906969182540     
  0.158220807999517      -0.157401834769930       0.658423158278040     
  0.506677872915301       0.481917599087885       3.923367354662201E-002
 -0.305348292467315        1.21844304899210      -0.978367874968797     
 -0.199981138288495      -0.711725069771876       3.602924722981483E-002
  0.417248315734656      -0.184285444229441       0.461967533122616     
  0.451104920923897       0.187284831191125       0.562877825582719     
 -0.633697233682928       0.530959349767359       0.519150254512788     
  0.817564026541769       0.234679983604191       0.431143417041863     
 -0.313556885527465      -0.342789658381097       0.430122487039138     
  1.940263858149649E-002  0.414101121775065       0.411111430215492     
  0.440703395576960      -0.703689531879864      -8.704098111578741E-002
 -0.164850168776092      -0.146350507728685      -0.407487329928542     
 -0.429662787373082      -0.157879586636924       0.271307529992868     
  0.991804718513660       0.305348553911209       3.675658169764300E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.8099624670215       -28.0799242281588       -34.5897743857946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.25387587129051       -2.97532615927045       -1.02425564829171     
**************************************************
     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.)
--------------------------------------------------
   7.99623981128032       8.951243526881199E-002 -3.952876591403367E-002
  2.952726509851179E-002   7.92580673814965       2.023088886238943E-003
 -2.386640612192496E-002 -2.464608527364274E-002   8.00042196841095     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121983826865677       0.183027769517753       4.632499030924796E-002
   4.21975184570877       0.170557041841866      -9.741601863985656E-003
  0.188588229717687        4.08823377750272       4.766562216530401E-002
   7.95131474622292        7.84521215541638        3.99116853771927     
   4.12157123094675        4.18920842613861        7.97687583143616     
   3.86710862355288        7.85661731380420        4.04495522494257     
   7.85279821660368        3.95555494578539        3.95083240050736     
   3.89236346480933        3.82795753394716        4.02632702697895     
   2.07071866580205        2.05003769275895        2.02312488251303     
   6.02114867886403        2.02467482098755        2.03426427319496     
   2.02897055246070        5.89851541831084        2.06848624003204     
   6.05734087238438        5.98290348852724        1.96528277398593     
   2.05191584421970        2.00216429317142        6.11668931377218     
   6.00138731234359        2.04001369654171        6.06948302368826     
   2.01165502031456        5.98169604918943        6.05667006513839     
   5.98041543390164        6.01919603559692        6.05492229307191     
   2.29582626748101        1.56670610450737       0.195152266124209     
   1.66275214242436       9.272589980008369E-002   2.39851755655973     
   7.95365623866582        2.41250643542153        1.68287706977722     
   5.61547761724663        2.32828590571735       6.432067163953237E-002
   6.34218020312578        7.98633603186982        1.71360886562754     
   3.95212354205361        1.68689626758900        2.45015325823608     
   1.62332465507875        6.31696734122155       0.103165500533674     
   2.29984394047055        4.00809136375552        1.54393277700080     
   7.91813134625689        5.75687389197271        2.41116867779510     
   6.27612926636678        5.50131692045536       0.105189625123541     
   5.65955122579486        3.99629826485411        2.26014055042304     
   4.06831959284667        6.18104977341201        1.57361513256627     
   1.79187175621785        2.25150162966330        4.00788215077578     
   1.78760906452588       0.117144625505506        5.77101372182428     
   7.97323237571383        2.37973571473194        6.27231034321027     
   6.29357161242055        1.75961137618234        3.85792866890439     
   6.33204582731601        7.94604178998955        6.30065964373839     
   3.95938127685140        1.72757271497414        5.70384224017100     
   2.48606162996933        5.76541064829212        3.91733810892725     
   2.27170872394501        3.92347279657527        6.26242740362856     
  3.641750608595190E-002   5.83846603520316        5.71350571877619     
   5.77375970467502        6.40602709968015        3.93229840337729     
   5.83140951972482        4.04475459583230        5.57750643751366     
   3.90712687801588        6.17517297469916        6.37951472355833     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.532930332003     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.382307668501667       0.212323830666919       0.111820306863542     
 -0.354332059536792      -0.211826068951362       0.461587472013606     
  0.234715599616182      -0.251742806323352      -0.383985399052894     
 -0.297688003143997       0.259459623845634       0.217389700510747     
 -4.999598699282718E-002 -7.184366187099456E-002  0.337382501097374     
 -8.278100110390764E-002  0.116787265728663      -0.176383071437968     
 -0.379268211379087      -0.626469033050017       0.800686308659869     
  0.484611510271417      -0.328603860888491       5.478733481845393E-002
 -0.806963638896832       -1.06851976722409       0.795059001618091     
 -0.540952716796128       0.384986522436061      -0.616025441921259     
  4.008467746875520E-002   1.52487095936323       -1.15241943820594     
  -1.24909348336015       0.118005357636507       0.985332592962006     
 -0.693561191374777      -0.138459004754148      -0.858793524095288     
  0.169533051547892       0.241335014888274      -0.868090983035198     
 -0.626845599383109       0.175130826597901      -9.217607047742805E-002
  0.654596439255659      -0.322180983019129      -0.992647203615216     
 -0.160147426610179       0.352137904760724      -0.513368044100437     
  0.231268663455101      -0.728618912299174      -0.153564678127296     
  0.546070349120005       5.953315242023014E-002 -5.441727942372662E-002
 -4.103192464408336E-002 -0.567839308921850       0.613169034662931     
 -9.116586881858865E-002  6.561190287816163E-002 -0.700994376206876     
  0.603891092088516       0.505593465365605      -0.659629491832484     
 -0.168362109576501      -0.744920869971595       0.412718502106308     
 -0.296345974528892      -0.448585154523510       0.738779590313336     
  0.668322738410945      -0.193909791193271      -0.348070225491606     
  8.758872537332867E-002  0.714263159386130      -0.318655000988219     
  0.158242149120064      -0.149905502988993       0.655590441652301     
  0.502125217176261       0.479499618275420       4.783928453141383E-002
 -0.301741735848220        1.21194356321815      -0.969466719132117     
 -0.197603550760280      -0.705443030827701       2.986890854189412E-002
  0.413424720901680      -0.181548228862904       0.459634490984603     
  0.454659563391069       0.182076794480944       0.558726343064372     
 -0.628438149911803       0.520791780393528       0.514286104798290     
  0.806450381457986       0.234518511267328       0.426599849239500     
 -0.309320576821333      -0.337549520154293       0.430951098973906     
  1.673561500215565E-002  0.411549101561533       0.405894460894457     
  0.431574128409057      -0.702815243420517      -8.723036006346503E-002
 -0.162971789905982      -0.145124202575355      -0.408162957766497     
 -0.424794585071077      -0.160003807761848       0.274629694561235     
  0.979460020085477       0.302709084504092       3.095718956748382E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.0817001881807       -28.3212713288589       -34.8400480756063     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.26658978626712       -3.02083101702537       -1.00062107318808     
**************************************************
     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.)
--------------------------------------------------
   7.99659936994443       8.967170294878436E-002 -3.978788060662478E-002
  2.952753309740312E-002   7.92588619256212       2.032533257333966E-003
 -2.386687631894875E-002 -2.464657083128665E-002   8.00057958638529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121911349897512       0.183045183060087       4.640328134671497E-002
   4.21990457202136       0.170619701185638      -9.992515108969761E-003
  0.188321799519877        4.08833385245179       4.759834145002777E-002
   7.95179224622440        7.84558711341199        3.99098087047001     
   4.12179865045456        4.18948132668763        7.97657594763058     
   3.86726325528531        7.85700094855288        4.04506651406925     
   7.85325332573630        3.95584243969235        3.95038747784366     
   3.89254534846654        3.82835089685829        4.02628100805266     
   2.07079306348383        2.04970566604897        2.02370758402494     
   6.02138215469606        2.02476321671321        2.03397148640830     
   2.02933530062587        5.89872889472168        2.06830488122308     
   6.05766617849463        5.98322569413695        1.96526629376564     
   2.05210736501904        2.00205848615447        6.11699737919217     
   6.00180847393245        2.04020247779492        6.06933250104849     
   2.01144890087344        5.98221992979019        6.05667950209371     
   5.98054834876721        6.01938596182364        6.05494492075100     
   2.29626746965489        1.56694604373089       0.194388422798539     
   1.66240108171880       9.273438186121871E-002   2.39832671265438     
   7.95390619314076        2.41396443989402        1.68317701510561     
   5.61559814581851        2.32735601442715       6.471345236199330E-002
   6.34263244688479        7.98634172169881        1.71251327148426     
   3.95261136069782        1.68672871845554        2.44975783609385     
   1.62348098295543        6.31642591873718       0.102796625534609     
   2.29993349170749        4.00740492804537        1.54391277609060     
   7.91851990385165        5.75642868087072        2.41051201502846     
   6.27623714362000        5.50134932061788       0.104624042873800     
   5.65937155011647        3.99566228057333        2.26035042149788     
   4.06975665393733        6.18139845164620        1.57217589005318     
   1.79185886630752        2.25215594985082        4.00719422836251     
   1.78757694819657       0.116762917293452        5.77194614593187     
   7.97371932582733        2.37926202376635        6.27266355973559     
   6.29339926532567        1.76000787691657        3.85825995638399     
   6.33153121422562        7.94699144268058        6.30158256571442     
   3.96080829485828        1.72755192566204        5.70441079282434     
   2.48572282870394        5.76513202234737        3.91774097392709     
   2.27207675743263        3.92358725958574        6.26300773180812     
  3.725898795090559E-002   5.83907520611065        5.71321541689960     
   5.77373179196761        6.40651376462497        3.93218176856604     
   5.83138097525485        4.04517846066947        5.57666775988732     
   3.90788387278093        6.17557746322755        6.38005501614132     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.543066862898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383879244999663       0.212070027872621       0.109596950603226     
 -0.350491935045084      -0.208891943540862       0.459398169107351     
  0.241810945884392      -0.252002211525201      -0.380620782322896     
 -0.301274778214693       0.258515487631746       0.217789787500089     
 -5.307332535414339E-002 -7.551026270831523E-002  0.340120952446516     
 -7.903785240650130E-002  0.116134595456840      -0.173389822773522     
 -0.378908741246437      -0.626640489202810       0.797833344560384     
  0.485666733794967      -0.331427240511690       5.304209179964667E-002
 -0.802412634030628       -1.05988757666671       0.775394032581413     
 -0.541226875908986       0.384071491839380      -0.609715207852791     
  4.038063085492875E-002   1.51381959581741       -1.15289732164148     
  -1.24756766974507       0.113037328307889       0.974485294193309     
 -0.686685848931314      -0.135014880866652      -0.855371378924078     
  0.168402275457438       0.241320654786019      -0.864328662999902     
 -0.613020939068359       0.169466298557989      -8.834521533159555E-002
  0.655092193123624      -0.315443256560267      -0.991209600739203     
 -0.165715412105532       0.352830299706022      -0.499022874538191     
  0.231522862948697      -0.729272996144559      -0.152525581696750     
  0.542095733565964       5.257315096118876E-002 -5.343836816933216E-002
 -3.878670881872791E-002 -0.558856333785490       0.607546391802690     
 -8.753982231465779E-002  7.241783698316723E-002 -0.692324553953587     
  0.601474576107184       0.500784657851563      -0.655011188383198     
 -0.169497598180528      -0.741232159069082       0.413976375030096     
 -0.293407135424697      -0.437696718904107       0.740110509520063     
  0.663201971546118      -0.190062488496032      -0.346171198792400     
  9.185767805370168E-002  0.711477327156128      -0.316969296820844     
  0.158637345674963      -0.146430030047396       0.652548245384230     
  0.493001359726537       0.475389424983373       5.768307136325222E-002
 -0.297953391112236        1.20341459781451      -0.957686637957013     
 -0.195313616037673      -0.697055206434244       2.258808836855346E-002
  0.407960918803332      -0.179266904749335       0.456528058943192     
  0.457978239518329       0.176408627856866       0.550578927506588     
 -0.622244864400006       0.511111021403375       0.508304874485336     
  0.792514459937642       0.234786998365951       0.421501126267485     
 -0.305553147120381      -0.332311085053378       0.426414098582224     
  1.442852372473072E-002  0.407896065673103       0.400642310530801     
  0.422415804001425      -0.701909348735347      -8.612182569475652E-002
 -0.160359358115659      -0.143986640348006      -0.405975510071408     
 -0.419294373124886      -0.163572899067529       0.278927892627090     
  0.966109299642138       0.299253698865905       2.442941696116998E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.1407392502211       -28.3372797100827       -34.8950260084071     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.28147540361894       -3.06940381439092      -0.993941204635598     
**************************************************
     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.)
--------------------------------------------------
   7.99694925705455       8.980549847274710E-002 -4.001274163533568E-002
  2.952787203301972E-002   7.92596598299324       2.018527926303026E-003
 -2.386725498724602E-002 -2.464696187009931E-002   8.00070652238700     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121862618636186       0.183069370242617       4.647915502736981E-002
   4.22003737473925       0.170649875274340      -1.022481358705007E-002
  0.188067790487831        4.08842372193177       4.752212811885213E-002
   7.95225801910989        7.84592011897309        3.99078917634302     
   4.12200558759154        4.18970219418998        7.97625915822896     
   3.86739456343930        7.85739581099870        4.04515097583375     
   7.85369862282656        3.95608672314801        3.94997294120446     
   3.89271353433113        3.82874933024857        4.02621949115700     
   2.07084709151114        2.04931192164343        2.02430247261286     
   6.02158519496066        2.02487583403661        2.03367189404895     
   2.02971041762560        5.89900066574520        2.06804731440683     
   6.05792501555235        5.98354995564640        1.96528863941156     
   2.05224890058453        2.00196660913277        6.11723340907945     
   6.00224733142294        2.04035497695878        6.06916495891944     
   2.01120625756890        5.98272197046619        6.05663583512282     
   5.98068721783296        6.01952952820436        6.05491309852235     
   2.29671467037684        1.56720456048934       0.193480068848854     
   1.66203959530212       9.260186747306980E-002   2.39818501809211     
   7.95420793617688        2.41547880851409        1.68349289519049     
   5.61573240793063        2.32633060095578       6.515276817990398E-002
   6.34305279204911        7.98625224433519        1.71134437161973     
   3.95325637841594        1.68659058719527        2.44925026891008     
   1.62359372245069        6.31573684058103       0.102484131131767     
   2.29995306478061        4.00666872470169        1.54402514036323     
   7.91898510713230        5.75596283719731        2.40976981534356     
   6.27636099958709        5.50148144529395       0.104030060969919     
   5.65917614105397        3.99504839219182        2.26065189865990     
   4.07126255175412        6.18181011622246        1.57077935634071     
   1.79179427109023        2.25302681343872        4.00638985950536     
   1.78753590897778       0.116270550260718        5.77280190307477     
   7.97423857433668        2.37872341663198        6.27308789631893     
   6.29334371619009        1.76043102403901        3.85861137456655     
   6.33089483818628        7.94808985737448        6.30260731936601     
   3.96228116689547        1.72758685502108        5.70499031403345     
   2.48534471120086        5.76483347106008        3.91826654555356     
   2.27244226133379        3.92383295058325        6.26363495441833     
  3.811877671279822E-002   5.83958610899797        5.71291568294335     
   5.77367570495323        6.40699161603994        3.93201162662321     
   5.83124297351052        4.04553854442300        5.57593794536447     
   3.90883699059257        6.17600431809218        6.38060437619201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.556163063353     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.384172538895745       0.211221392827132       0.107861739808471     
 -0.345815702981375      -0.205840717603763       0.457935437124220     
  0.248067484675376      -0.250533858274711      -0.376723936299431     
 -0.303999933124623       0.257683038615848       0.217907866460645     
 -5.500848390913214E-002 -7.814243472461722E-002  0.342220998408756     
 -7.589436798581617E-002  0.114318830249303      -0.170259558822073     
 -0.379108581422660      -0.625573781630046       0.793610813894606     
  0.485897576660868      -0.333162521059063       5.202328885180066E-002
 -0.797871865303463       -1.05193510127948       0.754609222729816     
 -0.540031435770345       0.382260681962849      -0.603268284757205     
  3.811780319269926E-002   1.49889595334342       -1.14946721489985     
  -1.24427678268336       0.108441182215126       0.963939109012826     
 -0.678672554376528      -0.132048543640888      -0.851608504227224     
  0.167087719453112       0.242556760179559      -0.861000219633384     
 -0.597500337014391       0.165693762443702      -8.459651300845221E-002
  0.656136202392669      -0.306852232337523      -0.988692240107172     
 -0.171637984671976       0.352261743915561      -0.482449141155258     
  0.233545403694129      -0.723581656853528      -0.152538125748209     
  0.540437165318685       4.482567520525283E-002 -5.268172631785708E-002
 -3.647201588918354E-002 -0.549353090793673       0.601957214688585     
 -8.394436161952931E-002  7.596523202279136E-002 -0.682681228816352     
  0.592609360299690       0.496292364500016      -0.649610462731458     
 -0.170834124192093      -0.735957180312707       0.412010274631136     
 -0.288707311213784      -0.429833846287009       0.739439956424418     
  0.652341777346163      -0.186238239803032      -0.342472866829316     
  9.568882078298192E-002  0.707197448722955      -0.312731877881426     
  0.159387359661704      -0.137703199614064       0.648743123822595     
  0.486289504137293       0.471967569747771       6.626081127253104E-002
 -0.293122720268351        1.19344760629898      -0.947063914243022     
 -0.192901957258297      -0.687788290894965       1.617291100183734E-002
  0.403008748675794      -0.177053114703601       0.453264273345204     
  0.460741157478029       0.170456802112174       0.544021214508608     
 -0.615450262469711       0.498024614553501       0.501574017903530     
  0.778382680083067       0.234367979120023       0.416030323950965     
 -0.300782229362969      -0.326395228344064       0.423020091801383     
  1.189556685901031E-002  0.402966659390276       0.395403266868631     
  0.410833159992205      -0.699503885017941      -8.684441877571634E-002
 -0.157527158548979      -0.142486362520922      -0.406098594459780     
 -0.413074250409229      -0.165649497181019       0.281963029940874     
  0.950580490940641       0.295982151879790       1.743272203479769E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.4566380857468       -28.6021976341295       -35.2015537443917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.29140771116781       -3.12324345750048      -0.951177916136942     
**************************************************
     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.)
--------------------------------------------------
   7.99725711234937       8.994036440796788E-002 -4.023424721144147E-002
  2.952828154986751E-002   7.92604954461255       1.985499934461898E-003
 -2.386756308453604E-002 -2.464728003245675E-002   8.00080980179654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121820290249384       0.183108439388655       4.654356301172579E-002
   4.22013865813662       0.170685267713786      -1.043993406105619E-002
  0.187801278354504        4.08853450020551       4.742702608394159E-002
   7.95268093606888        7.84628255895657        3.99059448330631     
   4.12217691437719        4.18993423068216        7.97592090786998     
   3.86750133392488        7.85779534352911        4.04521917144405     
   7.85411762141443        3.95632276723358        3.94954292373825     
   3.89286513048926        3.82913543506157        4.02613905719429     
   2.07084243035247        2.04887755575792        2.02491348531065     
   6.02171455596752        2.02501667438944        2.03331914512431     
   2.03010338231907        5.89934007806091        2.06773885261090     
   6.05811567400333        5.98386639230128        1.96532379992393     
   2.05231795166180        2.00187987495962        6.11742725430372     
   6.00267502604657        2.04052362810159        6.06894756639976     
   2.01095384467737        5.98323061202164        6.05658064571766     
   5.98081253435761        6.01966711644376        6.05477902726864     
   2.29716639714197        1.56750378680383       0.192506183669808     
   1.66167736170803       9.234962466073558E-002   2.39804841107727     
   7.95457590188208        2.41705881400873        1.68384296794712     
   5.61581666563669        2.32523545533907       6.568077058694888E-002
   6.34346406520894        7.98624642526824        1.71005168316606     
   3.95393618341178        1.68660310551900        2.44866041370093     
   1.62370422425421        6.31493238592262       0.102292224571276     
   2.29996073625915        4.00587733890907        1.54414195233724     
   7.91951356998625        5.75548417940019        2.40899302310069     
   6.27644206462218        5.50175273949589       0.103347274062763     
   5.65903549835877        3.99440028417402        2.26105769698812     
   4.07284859209323        6.18235237223520        1.56941081074563     
   1.79167694513637        2.25409673370887        4.00542336259991     
   1.78743209422241       0.115640452946905        5.77365728360336     
   7.97478678880374        2.37816594619885        6.27356887720358     
   6.29332123452953        1.76085466739955        3.85904071973169     
   6.33009226756993        7.94918999976646        6.30372193095634     
   3.96388343205011        1.72763589412567        5.70550846856026     
   2.48487709226659        5.76451488518616        3.91886102877322     
   2.27283883607237        3.92416139382361        6.26433101419047     
  3.905920318433174E-002   5.83999162711082        5.71258272000104     
   5.77357131699852        6.40743328669232        3.93178151195446     
   5.83101061039788        4.04584189591173        5.57520143752733     
   3.90986296500604        6.17645443864768        6.38114843154873     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.572007673400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383342875836968       0.210582766355069       0.106859503862643     
 -0.339693765574702      -0.203153418423183       0.455067874732440     
  0.254843152391013      -0.249718365766239      -0.371803473120382     
 -0.307084983938650       0.255292947934977       0.217129501604550     
 -5.694505434636857E-002 -8.202113017244286E-002  0.344037704189963     
 -7.180997150337712E-002  0.113966173330992      -0.167574456106472     
 -0.379652057099229      -0.624553272168097       0.788399285862943     
  0.486277655044138      -0.334656380028124       5.063574960846416E-002
 -0.792565629659204       -1.04234069138492       0.733080302647165     
 -0.537782165169126       0.379986845135929      -0.595414260645688     
  3.856026640551469E-002   1.48608207520141       -1.14663306122520     
  -1.23825587981842       0.104291728102761       0.951490107262973     
 -0.668927748704313      -0.128069010143143      -0.846799247732111     
  0.164463039128074       0.242048869222264      -0.856290481171466     
 -0.580996650848327       0.160258494161766      -8.095776195243090E-002
  0.656123879161482      -0.299014117301898      -0.983668956429947     
 -0.177827622381856       0.351976086307682      -0.466324755023713     
  0.234610373300267      -0.722243868270181      -0.151613440736040     
  0.534244463734661       3.689552253062409E-002 -5.183436651653734E-002
 -3.373347837405807E-002 -0.538599631271290       0.595462348777109     
 -8.009970843213389E-002  8.306231675061801E-002 -0.672782671685014     
  0.588740510690319       0.489454387009196      -0.643727622042627     
 -0.172058020214094      -0.731254529439892       0.411326252725146     
 -0.284759630119088      -0.417681175873661       0.740601892331802     
  0.644387582976849      -0.181937631454435      -0.340719159108566     
  9.947515972288293E-002  0.702235651467561      -0.309206390449496     
  0.158984536103434      -0.133688944435207       0.644418367418972     
  0.475352405606388       0.466284658214599       7.614101381115648E-002
 -0.288071616040359        1.18275072287047      -0.933487542830498     
 -0.189548569361626      -0.677464251727207       8.684212873618046E-003
  0.396847950343568      -0.175011194281883       0.449067252475414     
  0.463730536799277       0.165049721184238       0.534433421107473     
 -0.607158427027516       0.487074160150584       0.493702016231015     
  0.761373421939243       0.234367343880569       0.410624203679007     
 -0.297228196619338      -0.320794981259691       0.414901982535168     
  8.953919464945188E-003  0.397526868726976       0.389876476969358     
  0.399531786918840      -0.696545281879315      -8.661239582496190E-002
 -0.154617700762537      -0.140424378754612      -0.403002135930399     
 -0.406580918625293      -0.168310274446527       0.286061759878968     
  0.933792201175363       0.292750030555359       1.018952874074045E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.5701064787284       -28.6301619467009       -35.2908182719791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.29797029349882       -3.17610552357144      -0.948601187126255     
**************************************************
     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.)
--------------------------------------------------
   7.99753397335681       9.004933591386398E-002 -4.044795620021635E-002
  2.952860164654184E-002   7.92613687553113       1.987289265344930E-003
 -2.386787848923578E-002 -2.464760574094944E-002   8.00091553077361     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.121773529091846       0.183134105681687       4.660772018585808E-002
   4.22022385378162       0.170707596733012      -1.063956786547975E-002
  0.187532088284182        4.08863672891384       4.733590332325668E-002
   7.95306520273099        7.84664124524424        3.99046616246330     
   4.12232515778466        4.19014927791210        7.97559970166056     
   3.86761955967755        7.85819685320075        4.04532323338177     
   7.85448875129262        3.95652450078561        3.94914817437000     
   3.89299096290042        3.82952165629366        4.02608465882390     
   2.07079081220814        2.04842433221950        2.02557697510540     
   6.02181806351575        2.02515885130487        2.03297002424347     
   2.03048195006472        5.89974702243833        2.06741931050258     
   6.05823441653174        5.98416574576950        1.96544758372395     
   2.05234778812593        2.00175841899600        6.11758067996087     
   6.00307558950663        2.04069594146120        6.06872321567612     
   2.01063614357059        5.98373543433058        6.05654387395042     
   5.98092430715944        6.01979218393299        6.05461705204356     
   2.29756052712166        1.56781143687297       0.191461726387164     
   1.66136015594134       9.204699496152155E-002   2.39791966648059     
   7.95505506788441        2.41861764174589        1.68414894058652     
   5.61591827973463        2.32398663464699       6.630992786132424E-002
   6.34388609790879        7.98625768934978        1.70872972083301     
   3.95472828921436        1.68664759636873        2.44799718007437     
   1.62376389360062        6.31399836604105       0.102240016814257     
   2.29985497620325        4.00498996807580        1.54447629545609     
   7.92012908473336        5.75491538974078        2.40820285070711     
   6.27653989226576        5.50213352565336       0.102730714671854     
   5.65891511345786        3.99370026774408        2.26152297894601     
   4.07449229221437        6.18303965617076        1.56804371793523     
   1.79150249365285        2.25539012558199        4.00434137380573     
   1.78726298177250       0.114942938985858        5.77448191162893     
   7.97539390336876        2.37750873427835        6.27413367640312     
   6.29334644810415        1.76125979777326        3.85959245514713     
   6.32922199069706        7.95030567517439        6.30491358287877     
   3.96558117403970        1.72765242910684        5.70608420213580     
   2.48436646194217        5.76410243547829        3.91953321493408     
   2.27325452921967        3.92454433374877        6.26501543581305     
  4.007630886622956E-002   5.84032276393310        5.71229363312881     
   5.77341604495016        6.40788161109514        3.93151308521010     
   5.83066922922272        4.04613953100961        5.57463580501689     
   3.91106509511660        6.17696706757131        6.38172997273383     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.590532117581     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.383931489976739       0.210132372309949       0.105482034998870     
 -0.334469088783768      -0.200486972327881       0.452808380952317     
  0.261610235760037      -0.247644633428765      -0.365966135361368     
 -0.310116824444366       0.252566982599672       0.216047153347390     
 -5.897645542750364E-002 -8.560428618364359E-002  0.346920320904149     
 -6.923254066229145E-002  0.112268117398036      -0.165092981508784     
 -0.378420259404059      -0.622380057603734       0.782418911121366     
  0.485420478531301      -0.335647488859710       4.929502027970681E-002
 -0.786552631079449       -1.03336117762125       0.707561423342739     
 -0.535280091378916       0.377079796650017      -0.586546292790495     
  3.621438940544242E-002   1.46786194335832       -1.14066669727777     
  -1.23129681771977       0.100786537952379       0.938519107056058     
 -0.659279804452449      -0.123055370265543      -0.841702382217414     
  0.163872206339280       0.242138529710741      -0.851918272743014     
 -0.561763838678720       0.155464961852611      -7.732164615234913E-002
  0.656058208786288      -0.291637957815618      -0.979560446297614     
 -0.183520850903131       0.350826506483624      -0.447085104063668     
  0.236973778096097      -0.714757968445568      -0.150785970042021     
  0.530711293262904       2.747930079285747E-002 -5.090392957636115E-002
 -3.130277669666932E-002 -0.526342095410108       0.587721104603932     
 -7.708811368818286E-002  8.540413996488858E-002 -0.660976833584696     
  0.577170860837544       0.483599427991781      -0.636688421679526     
 -0.172767755077194      -0.724308992747329       0.407862039080378     
 -0.278209854992280      -0.407025111342765       0.738537171426164     
  0.630205781090567      -0.176617811066653      -0.336547000576630     
  0.103036819358209       0.696373510635378      -0.304056221283978     
  0.159600652035423      -0.122872081013801       0.639470893984205     
  0.466230391691021       0.460263396242031       8.632228763572493E-002
 -0.282139314584932        1.16983815840628      -0.920379820354455     
 -0.186217223755184      -0.666719057432365       1.141599595316006E-003
  0.390365166079739      -0.172535931021223       0.444788581023326     
  0.466608964328576       0.159302898856647       0.524601289934720     
 -0.599031322802180       0.473687208486049       0.485975328351402     
  0.742752004789126       0.234456245185929       0.404100881854484     
 -0.291415723499833      -0.313028173699009       0.408994690628978     
  6.069402351176571E-003  0.391756560197719       0.384961031825383     
  0.384667300455014      -0.693577533269546      -8.696113113637648E-002
 -0.151051994312333      -0.138934439692334      -0.402474563911846     
 -0.399716812920172      -0.170230243213772       0.289298494914812     
  0.915223394400930       0.288717607017924       2.943417086845888E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.9386916063065       -28.9250599170621       -35.6199438337102     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.29580124135467       -3.22640810325576      -0.920026894136309     
**************************************************
     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
--------------------------------------------------
  2.946030550487752E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99202727526292       8.478973973774181E-002 -6.103558290143647E-002
  2.951893858780431E-002   7.91684085392376      -6.417406812165249E-003
 -2.383450341693770E-002 -2.461314035582586E-002   7.98972764348510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129555454559132       0.191316454444458       5.474498531970706E-002
   4.20430147670069       0.157087056037710      -1.024463881944894E-002
  0.184013953614707        4.08521885369593       3.119448355642720E-002
   7.94606482298958        7.83985680571732        3.95850361765356     
   4.11580275521747        4.18555039686797        7.94494826795067     
   3.86231086768955        7.86943946683087        4.02780484842541     
   7.84720163437247        3.93999681786812        3.92196783151740     
   3.89839868114691        3.82321114370585        4.00560427810757     
   2.01938283647655        1.97687352349698        2.05967623561064     
   5.98100188440350        2.03363668616735        1.98568171943353     
   2.04447739850097        5.96431802744872        1.97640432687611     
   6.00691288111436        5.99639182075897        1.98969411443601     
   2.01267186882270        1.98810273705119        6.06520380944028     
   6.01570445554196        2.05581928589332        5.99083725095964     
   1.98265266536682        5.99072203801509        6.02815096063388     
   6.01196855703737        6.00116282663074        5.97238980641772     
   2.26312881932047        1.62709186869939       9.694870403628111E-002
   1.75068374496403        7.90976022151006        2.35581101966010     
  2.804981600599536E-002   2.33367411248031        1.73177476846348     
   5.62567071200561        2.20427403869552       0.159461870532607     
   6.30430190347406       9.061019838150731E-002   1.55842566753223     
   4.06146879812262        1.73212876461062        2.32093439050524     
   1.61175416634438        6.11570585625211       0.156394558040542     
   2.28840871015978        3.90237315566515        1.66289715523388     
   7.97908343816092        5.69945910019536        2.30450512583341     
   6.28595955520358        5.62292421825212       1.943227353321770E-002
   5.70399555215149        3.95152973594676        2.37979203334674     
   4.18402148548956        6.25585790704960        1.55991306741091     
   1.75560589901917        2.48024204915788        3.85350598078101     
   1.77157025934723        7.91232000906913        5.73437371698120     
  3.704349448504102E-002   2.18913075296039        6.43003265105579     
   6.40743098941353        1.78518734033953        3.92058391277202     
   6.17160569510215       9.695297360392893E-002   6.39982065354020     
   4.09369121936082        1.76458159212955        5.74955862891650     
   2.40786823314745        5.70426207319536        3.95335964664888     
   2.26227139013756        3.99409573003425        6.34028786227493     
  6.013939737210605E-002   5.71207352615441        5.66268461569110     
   5.75456354048036        6.42126856339102        3.85832576075180     
   5.75139125324615        4.01314176621417        5.60072660597097     
   4.06442985686073        6.23424624309538        6.36062722950831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.127974860501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.204013199667429       0.158768312671115      -2.842327820790026E-003
  0.276877870766954       0.373613316539243       0.106651921384834     
  0.328710580748103      -0.147578203258302       0.287224091249705     
 -0.313895628816449      -0.294211669025478      -0.112942854569739     
 -0.103519057140898      -0.266339928344257       0.362961893096802     
  0.146004894383563      -0.254755870203168      -2.941046845701729E-002
 -0.277988407659854       7.491759857049300E-002 -4.774279140364028E-002
 -8.896788419630507E-002  0.120643786237153      -0.161098979602195     
  1.182926549236180E-002  0.575401294765816       -1.34895098698852     
  0.594500223546649      -6.862288962330612E-002  0.464608708939350     
  6.116040932919736E-002 -0.776261365701866        1.03996995364614     
  0.843864181220843      -5.889340509003419E-002 -0.561037196210773     
  0.136096254812495       0.320715553409145       1.273126702964857E-002
  0.318210234834975      -0.250181610186961       0.133127334432738     
  0.615678344699138      -0.731996301300988      -0.101421929755531     
  0.246699699480642       0.209495731794983       1.909822723574405E-002
 -4.518754790713938E-002 -0.294724695379175       0.732073140808700     
  0.105507799636710       0.363431603882257       0.187389534852726     
 -0.315426953144546      -0.512307182136805      -6.322232839091398E-002
 -0.106650725295225       0.947299540956628      -0.570211760769840     
  0.166372946258252       9.192575113932624E-002  0.581208655479928     
 -0.553110654312173      -0.328158666884696       0.587768992608679     
  8.326630169122548E-002  0.500827990257757      -0.663612353645926     
  0.428093072667354       0.795154926939323      -0.172370117942764     
 -0.494159027342193       0.290875427730090       0.128227817349062     
  0.110345024199023      -0.324110928688808       0.528104578227359     
  8.059284663000635E-002  0.271793674316405      -0.227569676238325     
  -1.06572812301716      -0.237679370941867       0.358830342918745     
  0.457296222062710      -0.812368925844926       0.896455726540373     
  7.801350938569343E-002  0.356083782733524      -0.300890287414314     
 -0.520507454851074       2.951575866717303E-002 -0.351435433031673     
  0.144449930672621      -0.260928722872363      -0.403267772464151     
  0.559679593991618      -0.274213528204612      -0.488572072810893     
 -0.982984117161892       2.743288839163701E-002 -0.443175171817840     
  0.331107305768013       0.304886776233811      -0.589062920216211     
  7.618068236363952E-002  2.130371283455255E-002 -9.638760644560293E-002
 -0.733062160038291       0.106729255173911       6.184586583431912E-002
  3.461248587418092E-002  0.158575940404005       0.250136144385973     
  0.148446966456616      -2.069014675686776E-002  0.336141955989990     
 -0.581434912631946      -0.180645420977347      -0.362171138259999     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.9146079464006       -24.9670710032512       -26.3326608897475     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.72035782316122       -4.45686756426723        2.34890194175533     
**************************************************
     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
--------------------------------------------------
  2.649167246667437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98763170809860       8.336685757768496E-002 -6.396181951632977E-002
  2.951156190072112E-002   7.91299908990796      -8.752313745164303E-003
 -2.381687660532875E-002 -2.459493770312110E-002   7.98381883886327     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.131346253449280       0.193564863083430       5.684024179755483E-002
   4.19966672182874       0.155289450317974      -7.765086718729607E-003
  0.185551302929811        4.08352212662460       2.699228345476109E-002
   7.93919144717053        7.83513274914449        3.95079938692413     
   4.11248658523644        4.18143121426516        7.93715149993547     
   3.86074221284055        7.86893009965532        4.02226932106004     
   7.84118004747288        3.93420418877475        3.91751779135338     
   3.89801307786039        3.81913701943081        3.99878574626994     
   2.00845158219894        1.96376821706509        2.05101161809316     
   5.97232697178074        2.03386591053547        1.97883122226886     
   2.04459781021220        5.96886397832557        1.96425398619978     
   5.99890022688069        5.99637961005558        1.99025811539775     
   2.00327424143142        1.98848351985476        6.05129517896182     
   6.01919360610363        2.05548599280609        5.97324035369907     
   1.98325690321123        5.98172578578136        6.01900772735407     
   6.02078366457427        5.99889536745425        5.95133966805888     
   2.25125950917620        1.63003406601679       9.764507526551840E-002
   1.77595533471123        7.90000262764901        2.34852388371808     
  2.767368628099478E-002   2.30803809521538        1.72632963645449     
   5.62505443446597        2.21209088407151       0.169381345619480     
   6.30153217719456       0.102695086870225        1.54939263452220     
   4.06638979684446        1.73229533740759        2.30676546373721     
   1.61531509862839        6.08450632595994       0.154321624769248     
   2.30354236960300        3.90851388801249        1.68922304772471     
   7.96755543166583        5.69878990695821        2.28302072223096     
   6.29348775828419        5.64066048076791       1.484033315254717E-002
   5.71894754563789        3.94942937244345        2.39923293652247     
   4.17992237928016        6.26602214733943        1.57750125145743     
   1.75802163969817        2.50869946077672        3.84466100965724     
   1.76324242594191        7.89326021210373        5.70806500887628     
  3.579697381964404E-002   2.17141607762015        6.44593954978492     
   6.43917418399232        1.78464047788324        3.91476905684920     
   6.16000370635713       9.799525537057779E-002   6.40228168837646     
   4.08340474965771        1.77690930176865        5.74167366072303     
   2.40066183192608        5.70207050309926        3.93474947840225     
   2.25692108717501        4.00656783477991        6.35444166964978     
  2.700475271916929E-002   5.67837994262747        5.65365403632711     
   5.75469344154929        6.42623969122709        3.84988789966993     
   5.73715763317448        4.00049739546836        5.61938824124415     
   4.08147338141353        6.24377940792890        6.33943122849715     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.064421936426     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.305152258219792       8.965918189505107E-002  8.764714223006086E-003
  0.351348147878541       0.415462695752414       8.968374074433384E-002
  0.222200860451126      -0.158930736366530       0.387962580666478     
 -0.252792717340542      -0.354188088432808      -0.217365734197621     
 -5.000377448797736E-002 -0.229408632522538       0.372393107803409     
  0.101742362359199      -0.316916380157749      -4.545477904444481E-002
 -0.255865715318240       0.147890579420113      -0.182567908123157     
 -0.186584378693940       0.184616323982331      -0.206915121557221     
  0.148503932546024       0.864484692611479       -1.19919898918698     
  0.785728635313432      -0.112619377995153       0.576886128268699     
  0.108286737105004       -1.00696732697413        1.28524552627765     
   1.01356623164364      -4.783334014420207E-002 -0.685917370119288     
  0.207084027608907       0.298769726694286       5.019845516822118E-002
  0.172973710074669      -0.340335679727470       0.287017029663106     
  0.520882099861942      -0.728496127812693      -0.156056111527857     
  4.925611032881216E-002  0.169471953516417       0.208380222294510     
  3.222923931729198E-002 -0.330830393481986       0.686077398065725     
 -2.875322982045419E-002  0.422101163612724       0.201826955700107     
 -0.282986823009935      -0.420691422430457      -0.100251347330458     
 -0.187075287004581       0.973474284245571      -0.718405209911867     
  0.126178044879346       4.354011968106646E-002  0.632452546064939     
 -0.576465957658721      -0.340049523203647       0.679209233173526     
  0.110286788359173       0.719202120908324      -0.809030922308431     
  0.384783021158658       0.720201694622254      -0.379146722617859     
 -0.410995660337436       0.305649756090337       0.211993807857390     
  1.878770254281995E-003 -0.406713045451082       0.532234737702579     
  2.145030545105953E-003  0.244805588638322      -0.315596397134348     
  -1.09338690282116      -0.277795800449219       0.233478778837364     
  0.469598370236959       -1.04692333462368       0.931640352877904     
  8.527682676616510E-002  0.432421289155094      -0.213790077068090     
 -0.515822580389097       8.643906470779202E-002 -0.467501230482571     
 -2.193574703656915E-002 -0.256840908237105      -0.383367612326019     
  0.637170624705249      -0.188199828483953      -0.569770138192042     
 -0.891977982389939      -2.446496968350980E-002 -0.458102685285087     
  0.324659117908220       0.315437634388274      -0.437357596607101     
  6.521747393076001E-002 -6.505523790125591E-002 -0.201503374743965     
 -0.515039065902349       0.257609872761559       0.118120107046366     
  4.010347244991322E-002  0.165292560915153       0.362017442853992     
  0.183448885036281       5.340772943123427E-002  0.245803065103688     
 -0.570700239644548      -0.253274968979005      -0.356907872438117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.4902031113576       -20.5999990595211       -21.2278105787993     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.14943641848426       -4.12108361225180        3.25052857776839     
**************************************************
     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
--------------------------------------------------
  2.649167246667437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98218409462863       8.115218681117085E-002 -6.715363632443933E-002
  2.950094742368218E-002   7.90835792195888      -1.100005158114266E-002
 -2.379817317965990E-002 -2.457562326500099E-002   7.97754913504399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.132578320173502       0.195954442481206       5.889096204248308E-002
   4.19527710103467       0.153564632227997      -5.369943590586561E-003
  0.187734951414891        4.08060938878867       2.275932670504350E-002
   7.93069078204166        7.82835635143955        3.94281999814446     
   4.10835114200596        4.17576912446008        7.92933411431681     
   3.85891556850199        7.86685096397214        4.01657657701072     
   7.83432457454074        3.92714128214982        3.91307246823713     
   3.89645474588138        3.81433597502860        3.99103623617977     
   1.99921419207452        1.95423995511054        2.03701366173701     
   5.96671650922256        2.03194108021077        1.97410776545161     
   2.04437482372933        5.96861383888804        1.95679955615674     
   5.99413073798100        5.99455103892221        1.98839959943759     
   1.99535459661196        1.98990094541973        6.03776046527305     
   6.02279064398294        2.05314128654587        5.95632211131902     
   1.98611217758713        5.96745911370259        6.00913779666019     
   6.02900930296842        5.99602977000208        5.93088497946108     
   2.23954176009737        1.62807477657971       0.108337460635401     
   1.80280989166540        7.89568463926385        2.34445445243752     
  2.140912135857843E-002   2.27663267518040        1.71901046682397     
   5.61854136356631        2.23404663630806       0.171609790287330     
   6.29947224941721       0.115735987519303        1.55085861349840     
   4.06460395348819        1.72616924577648        2.30259637378163     
   1.62148048149234        6.06341232122241       0.141386834852100     
   2.32381792769541        3.92252575274937        1.70956205904673     
   7.94706017585647        5.70162700960157        2.26257934112990     
   6.30216474617968        5.64949121348802       1.577683824154581E-002
   5.73469646312756        3.94777324019069        2.41248053516575     
   4.16385697255957        6.27062024781315        1.59725957684710     
   1.76469726093740        2.52205520523540        3.84569074533544     
   1.75595494124651        7.87893785848859        5.68061847970726     
  2.807882247554317E-002   2.15500084923903        6.45560146463766     
   6.47024869883503        1.78065195099829        3.89910530109272     
   6.15706235325213       9.389724383055004E-002   6.39551564875350     
   4.05951812089239        1.78889257365754        5.72642678304811     
   2.39662886029424        5.70405633258168        3.90922134618662     
   2.25106439745712        4.01808128840079        6.36501382128776     
   7.96587922353548        5.72742192026648        5.57910557447080     
   5.75569669632350        6.43175307460773        3.84679304825330     
   5.72582181269046        3.98778176647609        5.64155737469804     
   4.09065269299034        6.24983749913076        6.31397599914597     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.128197829115     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375573650261375      -1.631873910268454E-002  2.823345343964895E-002
  0.423332719351304       0.405503375090781       9.273413525266530E-002
  0.101865696268251      -0.150123973707040       0.465955977023678     
 -0.153583396686872      -0.401899997540192      -0.322690715146881     
  2.821908541315404E-002 -0.157948245260340       0.383589575678870     
  3.351318569058245E-002 -0.367053838011629      -7.393231960869462E-002
 -0.207086790558727       0.170350687364712      -0.313788521161583     
 -0.240211111795308       0.232585309497406      -0.250232578335602     
  0.269321353370925        1.04890977108039      -0.839953213391174     
  0.863565733352943      -0.109177765554767       0.579882078900382     
  0.144523947525557       -1.06751763193753        1.29842135406095     
  0.975063290370627      -2.217785980415975E-002 -0.728444870373224     
  0.224730219144653       0.238463294581838       5.396652525797880E-002
 -5.256700311786024E-002 -0.420341371483123       0.407310444136041     
  0.390417663918895      -0.560050863700807      -0.210229738206150     
 -0.253144526889583       0.104041305314001       0.382396346969863     
  0.105645537866225      -0.311245370818494       0.494160482759357     
 -0.187526675597325       0.377575160108029       0.176710971183783     
 -0.170197219232761      -0.257411034752461      -0.140238842387899     
 -0.240767321521455       0.838985809790402      -0.736011742977945     
  4.734344802727443E-002 -1.365981618877533E-002  0.561698749405016     
 -0.497383782493628      -0.271708488126069       0.665901372136194     
  0.111128840224651       0.865307969307426      -0.783275490340268     
  0.260088035486816       0.562925657868681      -0.516997336674168     
 -0.209647160556169       0.275987017616322       0.287897536755297     
 -0.128160682299957      -0.405152041387889       0.458755495819662     
 -8.903992773658560E-002  0.184263817966747      -0.336109426268317     
 -0.909518445256808      -0.270301942023007       8.012944290948923E-002
  0.394829652224988       -1.13040632201737       0.817786140159440     
  8.807565354160414E-002  0.419112834658781      -8.301830960305874E-002
 -0.408848297254913       0.163826842690489      -0.537525677381216     
 -0.211303151449341      -0.182897570038121      -0.268634707859850     
  0.622963266215681      -5.367432825790107E-002 -0.576714140505333     
 -0.634881658933802      -7.164881543719777E-002 -0.398401819567280     
  0.254780101765288       0.261300592012485      -0.176519604210451     
  2.287625828035891E-002 -0.213059282220995      -0.307987220155712     
 -0.131606537048715       0.361392515262138       0.151733820068310     
  4.720670419669761E-002  0.125550802363214       0.404882036765136     
  0.187015306332130       0.103210822475457       0.106572522213735     
 -0.472819317500147      -0.288014159235986      -0.307630496713769     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.3489137055176       -16.5286935382100       -18.2804679992383     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.52511168399954       -3.63581558445895        3.99206349732437     
**************************************************
     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
--------------------------------------------------
  2.649167246667437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97621557123157       7.823891085699933E-002 -6.996590078903601E-002
  2.949163976105453E-002   7.90340932906985      -1.407303282810411E-002
 -2.377749786390854E-002 -2.455427251815896E-002   7.97061842040134     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133094007176468       0.197848508862570       6.113080538850601E-002
   4.19102379056224       0.152285899859106      -3.033602482681311E-003
  0.189509182421240        4.07752278969741       1.833736233721349E-002
   7.92140645080766        7.81932164982712        3.93383884714855     
   4.10420343882046        4.16990501433192        7.92097768428941     
   3.85720253249958        7.86361371811091        4.00961591784462     
   7.82675487113065        3.91931250978756        3.90860019526313     
   3.89454471636791        3.80913073768962        3.98238583625038     
   1.99198003534500        1.94872500627424        2.01896818605524     
   5.96351864849369        2.02864508202371        1.97155776318177     
   2.04441284950503        5.96361238504746        1.95400649305130     
   5.99338668370164        5.99153725388846        1.98380440376137     
   1.98851631245611        1.99181159817333        6.02464086064595     
   6.02564120668876        2.04798383618751        5.94114990930388     
   1.99121087524019        5.94949498949969        5.99722500495723     
   6.03623697019172        5.99317632060242        5.91107411663520     
   2.22970357050014        1.62144062702973       0.125709105435594     
   1.82780075963378        7.89747571994639        2.34237352889303     
  1.081119485663009E-002   2.24288358881011        1.70829893741709     
   5.60722134495586        2.26675756540372       0.166561046406450     
   6.29515774551018       0.127536781902132        1.56204696676775     
   4.05848325966033        1.71421283559673        2.30818187539872     
   1.62881868461539        6.05407765201170       0.119275421413602     
   2.34684081856957        3.94318267670179        1.72261205000307     
   7.91985820280104        5.70863317761469        2.24438399062369     
   6.30890559714312        5.65041883912698       2.272982129589947E-002
   5.75025447181663        3.94633729885277        2.41923454692204     
   4.13971617155952        6.27075558269833        1.61730281266447     
   1.77422671514011        2.52098130502905        3.85458822441107     
   1.74845575318318        7.86774308923156        5.65258780275917     
  1.761614631285004E-002   2.14190297976792        6.45742259557244     
   6.49606624286404        1.77468885830873        3.87730222825811     
   6.16234428009525       8.930483688260861E-002   6.37808690736647     
   4.02493678290675        1.80137569038211        5.70391084877486     
   2.39648544637111        5.71067629394730        3.87695296846264     
   2.24497912868479        4.02781498374125        6.37159980607963     
   7.91229858174458        5.69547162602452        5.56938651547627     
   5.75898480599021        6.43785747192992        3.84809485549151     
   5.71875246642196        3.97606851257169        5.66364247381174     
   4.09599204973006        6.25260936624710        6.28401416514600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.232429624841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.404737382510205      -0.137581602927394       4.601701971086991E-002
  0.460033475189710       0.339614586410949       0.118602321720633     
 -2.141688914889870E-002 -0.123956279897603       0.504800506241489     
 -3.393585885004623E-002 -0.418407307233543      -0.406857628818363     
  0.115536215782494      -5.095546808334370E-002  0.390389946050837     
 -5.451207418265718E-002 -0.398648084115198      -0.107655237421130     
 -0.145514689780954       0.138392740307649      -0.417002963674731     
 -0.257687585560098       0.252511328781670      -0.280042657262146     
  0.367173278048433        1.11897447960227      -0.317497894973238     
  0.837071715679386      -6.676936588878586E-002  0.483005323495709     
  0.164815151264469      -0.945976963637759        1.08190504624575     
  0.724756623750652       2.606008001300908E-002 -0.678894408571688     
  0.199437969292141       0.149797227174311       2.473236232364436E-002
 -0.292014810892760      -0.434210297333479       0.483817097954936     
  0.269122867615024      -0.257174919483881      -0.237264210886897     
 -0.659058749418814       2.806859668900970E-002  0.525860284837535     
  0.172719719056987      -0.252394893481462       0.174221154089471     
 -0.356609819788233       0.233460521963544       0.121133088220607     
 -1.227417129074887E-002 -5.040566654320553E-002 -0.174920436650882     
 -0.253690742851550       0.573972013874613      -0.628397266286921     
 -3.708194874884318E-002 -7.752212959585993E-002  0.387216462193331     
 -0.347608401602470      -0.128403867008429       0.555528355456220     
  8.751122417212318E-002  0.934409498786199      -0.601615359419106     
  8.139725118055136E-002  0.334025528451610      -0.584043154727045     
  0.101584087869880       0.207558210418902       0.356225017514792     
 -0.250299860181580      -0.337457031348178       0.302081818657820     
 -0.183643857157306       0.114183879823273      -0.303194774235438     
 -0.568097460979665      -0.227402098765783      -9.079511049701292E-002
  0.249352653030519       -1.06581568639233       0.595313432154846     
  9.448954303644955E-002  0.347905844007205       7.114785437132516E-002
 -0.239377790459692       0.244962698304803      -0.554689649058892     
 -0.392478502009688      -6.041755184889432E-002 -9.006502372025994E-002
  0.541888181345954       6.575701651429337E-002 -0.507742246343626     
 -0.275420133404592      -0.120430858218166      -0.277337409813888     
  0.143500920250151       0.148409882323449       0.181901576425615     
 -3.129550683780705E-002 -0.400436891607178      -0.406384059069337     
  0.386580633958731       0.411645599020602       0.152850778307898     
  4.977710909293835E-002  4.613922126743427E-002  0.383601853252495     
  0.161654047267082       0.120786149374594      -5.569860399242890E-002
 -0.354127143763946      -0.285349127516655      -0.216198857939620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6187100293157       -11.7174954709921       -16.3438208092727     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.98995159696188       -2.91849698794927        4.41355578300495     
**************************************************
     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
--------------------------------------------------
  2.649167246667437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97022848684233       7.536118769019529E-002 -7.335337133540877E-002
  2.948019822357104E-002   7.89723184741283      -1.796886322301557E-002
 -2.375558238718125E-002 -2.453164109617898E-002   7.96327198288037     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133426181729717       0.199007458681616       6.328427493089180E-002
   4.18667977904944       0.151771169845640      -1.358731357770355E-003
  0.191117542627869        4.07366283837889       1.413016908536015E-002
   7.91222110628714        7.80806245729876        3.92265844074976     
   4.10022988573107        4.16380789017728        7.91155280439270     
   3.85501976700047        7.85866881139431        4.00099919217512     
   7.81898805408521        3.91130411371341        3.90242278692253     
   3.89262699501105        3.80374307432919        3.97235529665447     
   1.98689591134888        1.94757430325610        1.99808451999968     
   5.96326289885073        2.02505201711595        1.96929460231174     
   2.04411901580211        5.95475979971120        1.95423847474391     
   5.99538021746895        5.98752482968128        1.97551147937255     
   1.98224039944317        1.99331801180108        6.01206389549116     
   6.02704038403771        2.04016733258485        5.92766668088434     
   1.99772923732251        5.92928023896840        5.98302496595910     
   6.04100771716329        5.98865822451754        5.89275782071478     
   2.22232831506645        1.60884568910191       0.148222230872194     
   1.84607839869460        7.90147087813040        2.34001592831333     
   7.96828173417259        2.28635699106274        1.62105552645754     
   5.59048467965333        2.30801152770035       0.157795164943276     
   6.28817104932946       0.139689466015613        1.57942904250950     
   4.05105742143872        1.70024691489766        2.32040719014685     
   1.63700364434751        6.05609470405439       9.191426734837574E-002
   2.37037228533165        3.96777911970341        1.72584442968020     
   7.89229575595977        5.71923155546040        2.22920256498843     
   6.31003284949309        5.64441700433807       3.325847732292438E-002
   5.76434651036516        3.94624149841538        2.41820607826649     
   4.11137034003306        6.26744178370460        1.63554887850141     
   1.78424968473410        2.50689827594265        3.87063685312514     
   1.74100282243211        7.85698206746414        5.62490955694671     
  4.817085601780482E-003   2.13284830858695        6.45068183137643     
   6.51426763645002        1.76658561678148        3.85041406819115     
   6.17472406506969       8.652147050962136E-002   6.35247832577186     
   3.98424150999201        1.81297419114839        5.67480589429179     
   2.39900088963352        5.72147820177573        3.84221290738739     
   2.23834115204291        4.03583782015187        6.37384316236602     
   7.85960897035691        5.66719577318859        5.55998627095652     
   5.76362289530746        6.44315890214174        3.85345903083676     
   5.71530145642453        3.96441373985166        5.68436191733314     
   4.09856420285768        6.25082072565681        6.25157691343770     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.255993985193     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.407246341921486      -0.264056502196688       5.348672658777186E-002
  0.467594058085219       0.227616482073470       0.159817690171449     
 -0.146411251113684      -7.382037691500869E-002  0.494124084098808     
  8.718131592308190E-002 -0.408450855760515      -0.455420514279111     
  0.198855819992793       9.962922006161797E-002  0.384085512879350     
 -0.138532006604787      -0.415550591625731      -0.140154226636601     
 -8.978858309462071E-002  6.463542119444259E-002 -0.467969459093950     
 -0.242853164843746       0.244254774455483      -0.289120534223348     
  0.429816117174616        1.07534890701479       0.356980282025458     
  0.706441464112809       1.936065203697113E-002  0.345021953213736     
  0.172205528211344      -0.671406155853317       0.711072677145839     
  0.335937116604030       9.131726633648307E-002 -0.531088222041112     
  0.129318458738682       5.260345754891622E-002 -3.720959548778700E-002
 -0.504167663954445      -0.380030036849061       0.502873233988546     
  0.169992811987981       0.122817738085859      -0.240316530987969     
  -1.15345539309961      -2.253867049417988E-002  0.620686341072209     
  0.233929461711231      -0.165517966521614      -0.282724156567762     
 -0.506355204353690       4.566731079791549E-002  5.181236814065363E-002
  0.152687092286478       0.175325521976724      -0.206969436232377     
 -0.205091332471632       0.196595928483076      -0.465550900816704     
 -0.108563427917838      -0.176828258449158       0.136139300371716     
 -0.167543348173846       6.360972258664468E-002  0.377155298626135     
  3.259969046185366E-002  0.921422771301900      -0.339482160619319     
 -0.132355869242882       4.672969601643148E-002 -0.572557407872470     
  0.477581205355119       0.107889844311044       0.402107594930964     
 -0.326185831869190      -0.230783633662380       0.102941695698987     
 -0.263851100312570       4.035204854238550E-002 -0.218689967095300     
 -0.155788934853462      -0.153178136092054      -0.266883298278120     
  6.408056136895522E-002 -0.865618070654053       0.278183145777992     
  0.106555516423369       0.255929596565640       0.235250619758885     
 -2.012540788235397E-002  0.322153420601848      -0.507683052412569     
 -0.540105841960398       0.107457631440933       0.122807678325124     
  0.409732225491306       0.143904862328837      -0.374020678473353     
  0.132874061299531      -0.164025560595666      -0.104644285050414     
  2.032455197233264E-002 -2.567731390433155E-002  0.591017699890051     
 -9.169914364924005E-002 -0.619498049280578      -0.480955307293644     
   1.01215007285010       0.393791400651857       0.121863191463434     
  4.533863097240073E-002 -6.363851195674633E-002  0.278160687770916     
  0.109562658739255       0.116687318791533      -0.236833057842831     
 -0.252535153988704      -0.244023611435490      -9.546514216414267E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.4477822871812       -5.45559321009704       -13.5235932456562     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.91857976377979       -2.02880393630170        4.66344414195065     
**************************************************
     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
--------------------------------------------------
  2.649167246667437E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96432840926222       7.250336707458022E-002 -7.702816932214748E-002
  2.946740903821654E-002   7.89080441182851      -2.172461546753841E-002
 -2.373408383680317E-002 -2.450944022089026E-002   7.95606530610529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134022287442664       0.199925570784449       6.530366847116437E-002
   4.18270102851357       0.151693318253646       3.266969658660149E-005
  0.192709209631336        4.06960047221018       1.111214158521159E-002
   7.90369258153801        7.79610573875527        3.91049528066450     
   4.09618920359888        4.15772903936525        7.90211325228372     
   3.85218193618689        7.85308844816372        3.99262554611897     
   7.81176276388653        3.90378908104988        3.89574889986503     
   3.89080224224350        3.79864728594007        3.96214879423398     
   1.98385337898388        1.95066880044540        1.97805511182713     
   5.96626835140864        2.02173961958545        1.96815626212123     
   2.04385294476511        5.94368707985651        1.95752083859362     
   5.99896293577672        5.98387938633039        1.96556380906268     
   1.97619925633993        1.99452795221128        5.99995364276171     
   6.02552853106485        2.03045624922089        5.91741663859256     
   2.00399969177520        5.90946872053114        5.96784986891308     
   6.04157462111457        5.98407232207921        5.87753001208323     
   2.21756032867223        1.59120193035919       0.168687234918155     
   1.82652586959190       1.531831020222138E-002   2.36147978013307     
   7.95134107436104        2.25605240652102        1.59950633822544     
   5.57053498888774        2.35328805583624       0.147839546987817     
   6.27873213398027       0.150257643412301        1.59956478766133     
   4.04399056061651        1.68904795421754        2.33742969082580     
   1.64512896264229        6.07092311900091       6.358341138769884E-002
   2.38967009392245        3.98942367621549        1.71925685010097     
   7.86940505357365        5.73021171426504        2.21849064814411     
   6.30541881530506        5.63356571908847       4.720092192956769E-002
   5.77404919708418        3.94528231962159        2.41273588603680     
   4.08439433060124        6.26100222394849        1.64978241684837     
   1.79439058502459        2.48154629179005        3.88814778075240     
   1.73494589716061        7.84594592525057        5.59897893084895     
 -5.941295350943440E-003   2.12717753282918        6.43639164418536     
   6.52498233635339        1.75870338821261        3.82136468917905     
   6.19237809849226       8.745555260627827E-002   6.31883338666294     
   3.94174258724943        1.82353305320477        5.64489093154359     
   2.40178755307386        5.73397410511465        3.81140614792035     
   2.22980585911063        4.03975943737508        6.37050105880365     
   7.81479640431875        5.64260751943556        5.55261416948754     
   5.77057773818598        6.44688290753358        3.86092041790509     
   5.71535702861751        3.95215324456699        5.70097906329269     
   4.10187417246042        6.24589353343803        6.21890762414209     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.137047230899     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.383686166864121      -0.382343568000782       3.678607837542484E-002
  0.437202647444366       9.865748273177234E-002  0.204179908832343     
 -0.259319408804574      -4.515399075597379E-003  0.431173305803071     
  0.199556318618671      -0.379445806029318      -0.454717900198943     
  0.255816141858553       0.284460006667607       0.352320432666234     
 -0.206604707409793      -0.418960667364355      -0.166708461392705     
 -5.230381817871334E-002 -2.081748541682711E-002 -0.455840119266927     
 -0.203214275659370       0.211068714604269      -0.274661732371189     
  0.463529829970603       0.936914714512004        1.04292989251217     
  0.483998285639476       0.141311016607067       0.181524052662699     
  0.145527141976016      -0.292607351245780       0.252676745711241     
 -9.273646851008610E-002  0.143969782870589      -0.318874911508378     
  2.252881672982208E-002 -5.282138768012872E-002 -0.100412700122994     
 -0.643938348082773      -0.256712440705568       0.467438364518120     
  8.338549053971203E-002  0.507119255006463      -0.229771821615555     
  -1.60658852565944      -6.195720332308877E-002  0.660639250916441     
  0.299331825881156      -7.649318784756694E-002 -0.770036383562097     
 -0.608321637115752      -0.134080843694181      -2.920561262780936E-002
  0.284812017442551       0.393041645403402      -0.219442107785592     
 -8.586711276006490E-002 -0.265279823428302      -0.286331734735965     
 -0.160214074975143      -0.301947896590414      -0.144832777112268     
  8.229853595193865E-003  0.252543416757872       0.161816076358322     
 -2.655971778732064E-002  0.813807243449042      -6.034461471740622E-002
 -0.345481353313838      -0.240277762665764      -0.498921899425183     
  0.852743809558222      -5.392460353106931E-003  0.416911973874741     
 -0.349937602229895      -0.109561492354918      -0.112122190587028     
 -0.299795055755200      -1.228592684877582E-003 -0.110237459070562     
  0.223214200675871      -5.922426782402618E-002 -0.420709086357747     
 -0.143122517918528      -0.564855748548012      -6.155971952563746E-002
  0.127563898882889       0.180803030584870       0.387609886004038     
  0.194586434056266       0.393286763749346      -0.413046794918516     
 -0.629747188801529       0.283592852787661       0.347406993632095     
  0.248609147674981       0.154691898519684      -0.186661469262178     
  0.541396247366761      -0.206943339268281       8.309597112600442E-002
 -7.905218415655532E-002 -0.242706051951102       0.990732896052421     
 -0.138424268032626      -0.815126103289454      -0.507213718253549     
   1.63817299388120       0.324332784050637       7.144261819003270E-002
  1.351181613004052E-002 -0.176935728180823       0.109209000794316     
  3.649803363631409E-002  0.115117235719761      -0.412149423074706     
 -0.213676816682368      -0.177947524126158       4.332633527896006E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.63593487156475        1.65158067985273       -9.24324527201118     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.42107752841398       -1.15051566350333        4.83804871695421     
**************************************************
     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
--------------------------------------------------
  2.542770033097956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95820400842918       6.899282577950008E-002 -7.985261276840687E-002
  2.945593817763146E-002   7.88416825503058      -2.618571832844555E-002
 -2.371378661908621E-002 -2.448847992397401E-002   7.94926133630667     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134689713179331       0.200380870148573       6.759112446046210E-002
   4.17895704920322       0.151785742995011       2.260604143850759E-003
  0.194237127609836        4.06557288716509       8.715069648966768E-003
   7.89505766465206        7.78264550782410        3.89868434098166     
   4.09258983442179        4.15165292980339        7.89335596294882     
   3.84877377550872        7.84664808239059        3.98361073842871     
   7.80435372221435        3.89552859206760        3.88925798804605     
   3.88838905231957        3.79317869542870        3.95151705070088     
   1.98341062767817        1.95681109539597        1.96196655630101     
   5.97127251160681        2.01873731722351        1.96878858575770     
   2.04346506452247        5.93111005736858        1.96140337343945     
   6.00126201689004        5.97978544984908        1.95464942098911     
   1.97008129855527        1.99463064391603        5.98752963792458     
   6.02037549600052        2.01942318547418        5.91028446221952     
   2.01041859211925        5.89195379502807        5.95080838830819     
   6.03593402085946        5.97826611803772        5.86681514829170     
   2.21580894343922        1.57204368588936       0.178677020356147     
   1.82703815214710       2.344979849968935E-002   2.36304320843071     
   7.93679016825364        2.23110998981052        1.57344724163317     
   5.54938458667951        2.39596410808579       0.138896186388275     
   6.26821369679290       0.157238062402637        1.61887566929128     
   4.03916625630545        1.68246380081768        2.35671036429563     
   1.65192796101708        6.09674495027975       3.847807536710698E-002
   2.40253575435780        4.00616188771583        1.70754907134756     
   7.85464394583824        5.74030166696144        2.21373411389545     
   6.29514769736097        5.62077046108365       6.037916426639172E-002
   5.77816980419047        3.94319887743640        2.40499806145020     
   4.06396420083221        6.25057036451060        1.65750205520950     
   1.80136146296437        2.44667255576517        3.90277050323582     
   1.73038605222500        7.83466390508178        5.57926509335862     
 -1.104262079295747E-002   2.12747424492070        6.41555952513842     
   6.52689949310637        1.75358066365446        3.79433884692063     
   6.21290701105230       8.864940223451205E-002   6.28247596063663     
   3.90410670577647        1.83148741418865        5.61772608829367     
   2.40478591621221        5.74399626093910        3.79129713707313     
   2.21973894277634        4.03514601066833        6.36067055564426     
   7.78780277129082        5.62052853132687        5.54554205831952     
   5.77899449885404        6.44716644327786        3.86588191804225     
   5.71747032526567        3.94160449152012        5.70988753879983     
   4.10503904097644        6.23939287841807        6.18750546452200     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.958374024296     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.322236398384716      -0.474741458296130      -1.145400535397870E-002
  0.362769576722231      -1.460357680703534E-002  0.239009078120945     
 -0.341176121118749       7.311834765524179E-002  0.317496895217668     
  0.299205671366833      -0.338075142546918      -0.410733966965027     
  0.248291541009873       0.473407005114843       0.285920646314397     
 -0.254833331246371      -0.417839980865978      -0.180903631016628     
 -2.872847882495652E-002 -7.368081353941361E-002 -0.380078282973647     
 -0.150523905055734       0.166140827832029      -0.230529382776342     
  0.460263187867046       0.720315183621527        1.53675503339283     
  0.222211207146810       0.269825290845721      -5.800321816365288E-003
  8.739935143257685E-002  0.123675861001760      -0.159367620412994     
 -0.420878410178277       0.176021905675950      -7.385710963927056E-002
 -9.010071591288465E-002 -0.156164102800508      -0.129418038097615     
 -0.691071531028911      -8.073699096861195E-002  0.400351252340561     
 -2.083069992033698E-002  0.800437268133887      -0.193964743366512     
  -1.75026389449925      -0.114655902461018       0.609894054763311     
  0.362420530826178       1.522791082892322E-002  -1.09880839558454     
 -0.634032700785908      -0.269317322774344      -9.503193355750207E-002
  0.369058406097411       0.585288962160562      -0.190309744106275     
  9.242635214291639E-002 -0.749605841405782      -0.133375254473276     
 -0.203049564120901      -0.423192050370061      -0.394565088753726     
  0.139824504065590       0.403520006604032      -5.426963708454252E-002
 -5.462553221093604E-002  0.608260688613989       0.160987297811382     
 -0.525612027404691      -0.495325786249054      -0.397106549073935     
   1.12300433908079      -0.120948750248932       0.385337982320526     
 -0.321034597931866      -6.778324026116321E-003 -0.306968961600324     
 -0.288843095385264      -5.762276036938457E-003 -1.200974365603886E-002
  0.487623183440211       4.044093421883287E-002 -0.525132473129697     
 -0.327327865398204      -0.235486833110487      -0.378355807914046     
  0.158234682270853       0.131046348801248       0.486617965397424     
  0.324767483271063       0.433290520525585      -0.303707789912800     
 -0.643099759919352       0.411181594739367       0.563325883178008     
  8.199406264078807E-002  0.113629295765352       9.129032866574960E-003
  0.902632085683007      -0.249563381493850       0.249154933797995     
 -0.141519912496807      -0.444537584040532        1.27254511843336     
 -0.149523570014944      -0.885753683090362      -0.474876192839943     
   1.98240111737199       0.268516837690106       5.593870871159806E-002
 -5.466781099112980E-002 -0.266465637438918      -6.449555447610525E-002
 -4.676209791532505E-002  0.115150047057664      -0.548775068897518     
 -0.226636828227216      -0.112111893116580       0.181495403788873     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.32714191802036        8.35264884166594       -4.46024201698132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.03394633582068      -0.240551630501067        5.11916354897106     
**************************************************
     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
--------------------------------------------------
  2.542770033097956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95205978606140       6.498842564800184E-002 -8.111157731371195E-002
  2.944481662305923E-002   7.87749574414965      -3.080995172491021E-002
 -2.369308578385227E-002 -2.446710282396525E-002   7.94232206710291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135142843660248       0.199764073907489       6.992000704050366E-002
   4.17583890630490       0.151678671897946       6.110182469435442E-003
  0.195617585793211        4.06173636613214       6.861558554389254E-003
   7.88698002870011        7.76820809087792        3.88786991120332     
   4.11304784711940        4.17073779342106      -5.697797385062696E-002
   3.84500473362763        7.83966654079889        3.97467938539947     
   7.79661409206501        3.88642096080429        3.88463501243537     
   3.88577205667923        3.78756859267690        3.94108828246734     
   1.98541886960731        1.96570375771166        1.95284825533817     
   5.97687445839753        2.01597332675923        1.97057787164707     
   2.04292070831928        5.91981678021481        1.96416748016530     
   6.00217547887306        5.97492144754799        1.94430745475210     
   1.96261122731574        1.99384840221544        5.97378793815554     
   6.01238430467923        2.00772417088490        5.90645143054224     
   2.01668318219836        5.87785749251796        5.93272362431050     
   6.02381959728249        5.97156054265203        5.85982328926850     
   2.21875522468036        1.55317526988211       0.173984506861439     
   1.81579546416678       2.807237043955061E-002   2.36363289421071     
   7.92842811498528        2.21386805339470        1.54558925244833     
   5.52916611507812        2.42968930725828       0.135498597557092     
   6.25500431646141       0.157976460921475        1.63456615820041     
   4.03838697829436        1.68042799578901        2.37315590458964     
   1.65646776328582        6.12988070265411       1.873982492583823E-002
   2.40600440972146        4.01384792000155        1.68998468501388     
   7.85302621055910        5.74641445227660        2.21704519227946     
   6.27925225976018        5.60801706737869       7.065208057204790E-002
   5.77795111675315        3.93944190093231        2.39808227734259     
   4.05049168269686        6.23898987490831        1.65990574570406     
   1.80307717791321        2.40896016174626        3.91101822893610     
   1.72730751216994        7.82192672940924        5.57031116153261     
 -9.545617258211259E-003   2.13341689346078        6.38874909229733     
   6.52077830457107        1.75271735430770        3.77569490073880     
   6.23473809014724       8.784569063089412E-002   6.24883935393358     
   3.87881331154200        1.83512208343036        5.59681602025101     
   2.40417928471918        5.74735432548357        3.79046313392272     
   2.20652696118925        4.02058488063107        6.34394475544529     
   7.78568292333970        5.60266057013168        5.53932533101122     
   5.78719552125219        6.44236174951910        3.86574617028895     
   5.71926210567380        3.93380502080038        5.70883600954747     
   4.10529869349481        6.23059825917095        6.15837269471169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.889630310165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.218494760830704      -0.519269380835784      -8.936472853278499E-002
  0.247405918762773      -8.405956277350905E-002  0.244913912316778     
 -0.380359206130733       0.145843690847909       0.167741759225253     
  0.374590241105570      -0.291879016506959      -0.313477524450257     
  0.173264712186539       0.620995795734422       0.185260914748542     
 -0.283296296242135      -0.421151214383970      -0.181087815079983     
 -9.019096820629069E-003 -6.547523679550545E-002 -0.247944095644384     
 -9.257764539603466E-002  0.127207901607385      -0.152006151492408     
  0.439399004251134       0.433922114364331        1.64597390797329     
 -1.573054656976144E-002  0.366347556998781      -0.164907936425102     
  1.322165619111575E-002  0.471559262469023      -0.367326738994575     
 -0.571005655402200       0.181143094563274       0.176934527782909     
 -0.129849868204399      -0.270096069730978      -0.108629727754408     
 -0.664773727552199       0.115927204214483       0.307949506378368     
 -0.162000840079700       0.938502116144696      -0.138895287100760     
  -1.40992120033089      -0.218947077459380       0.468889674717419     
  0.387321979597494       0.124602860889929       -1.10981959331261     
 -0.558495797962736      -0.344738990589868      -0.143545109315130     
  0.373927549961506       0.713931383175779      -0.110703254641429     
  0.300335623744261       -1.16742472105988      -5.978421963113306E-002
 -0.207362182638579      -0.494906996820668      -0.572236549697162     
  0.177684918245697       0.495546591585416      -0.221887711729327     
 -2.550466151899099E-002  0.322145919865666       0.303122955282819     
 -0.641911934558982      -0.650487794372419      -0.271278953335963     
   1.16930050360047      -0.212397853452068       0.277351542017912     
 -0.246235103836825       6.092695240179155E-002 -0.436428939403492     
 -0.250732402805349       3.998449090698428E-002  4.366359533028403E-002
  0.616007870719131       0.106642908328123      -0.556179421951027     
 -0.434497381537043       4.688980674528474E-002 -0.619752351520543     
  0.193589274116801       0.118285060750497       0.499706097853239     
  0.325511025829970       0.434423176582780      -0.186812928719960     
 -0.587556692849611       0.448616586385983       0.706854815675020     
 -8.374412323722356E-002  4.063055585981371E-002  0.179386213041864     
   1.13610521522851      -0.285614751635151       0.359210078150749     
 -0.157590465046708      -0.586795372890240        1.28484112107305     
 -0.101086388817184      -0.762699170411101      -0.388935326475623     
   1.82199922145674       0.274297217439904       0.106537650295460     
 -0.144703846533456      -0.321059322914807      -0.212588083459231     
 -0.117549909955726       0.123736025826616      -0.617114728525856     
 -0.250639524221464      -5.449178620878362E-002  0.305880162654124     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.67120665893928        13.0500752315639       -1.14521708970574     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.26743134850835       0.621548721258437        5.55839375372467     
**************************************************
     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
--------------------------------------------------
  2.542770033097956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94528746065988       6.185591605015005E-002 -8.148380805454902E-002
  2.943249224394795E-002   7.87128060895788      -3.445590990602859E-002
 -2.367234537020273E-002 -2.444568485258256E-002   7.93536953054929     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135769217048660       0.198455890744152       7.194632501085434E-002
   4.17236567564781       0.151843869668774       1.013313712274985E-002
  0.196590719912486        4.05897380485156       6.119205502065924E-003
   7.87868785786267        7.75481960990782        3.87853366185710     
   4.10991939780387        4.16690082885855      -5.728445317411898E-002
   3.84063965480895        7.83272207720327        3.96736590471887     
   7.78845999575075        3.87763699273135        3.88172875927096     
   3.88307200744329        3.78277320444339        3.93174345736614     
   1.99014470996832        1.97609916733304        1.95112204191443     
   5.98207566163847        2.01417817821000        1.97128367375881     
   2.04261295907675        5.91137134593550        1.96637966501541     
   6.00095429880126        5.97214996328113        1.93580496390067     
   1.95352882237857        1.99198607886485        5.95939189052660     
   6.00108395525080        1.99822304998629        5.90451984335067     
   2.02121537054365        5.86867384174124        5.91556371539698     
   6.00640592753827        5.96385294092042        5.85569358749564     
   2.22738569203782        1.53795907934025       0.155446927584992     
   1.79405469927157       2.881072669633826E-002   2.36186681302259     
   7.92654105350721        2.20843504220526        1.51677893865237     
   5.51105808663637        2.44851602004809       0.137579581720806     
   6.23692689875732       0.153421842398646        1.64169487850009     
   4.04128201500763        1.68436420077224        2.38552218623226     
   1.66031521780360        6.16881029457589       8.187674637521916E-003
   2.39972678115115        4.01029785619291        1.66816377309884     
   7.86664413975327        5.74986790217510        2.22706741862958     
   6.25624132836444        5.59674972469270       7.661285181824892E-002
   5.77277956263952        3.93542085943730        2.39269432264785     
   4.04521245269207        6.22876757441400        1.65644038628400     
   1.79723769129366        2.37142466343150        3.90982785643200     
   1.72711468523545        7.81047980182166        5.57188766294532     
  5.642623544467926E-004   2.14719506277937        6.35838040641879     
   6.50486738187950        1.75774593194434        3.76760827074647     
   6.25553116561915       8.613119146536900E-002   6.21942677775867     
   3.86808539265989        1.83483389442115        5.58321211353152     
   2.40004483711956        5.74427365022075        3.81051410643694     
   2.19060969737803        3.99810244394415        6.32254645760466     
   7.80658278543236        5.59281082222060        5.53547122163484     
   5.79515929024939        6.43423457303390        3.85830892601143     
   5.71878170716514        3.92905114043497        5.69726150670781     
   4.10276258599295        6.22066709674160        6.13497163110539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.000530724661     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.973573774125802E-002 -0.503631679726251      -0.177027502647221     
  0.124072557790093      -0.111625104227487       0.218961337622802     
 -0.368927042598870       0.218391184999212       1.161482278816032E-002
  0.418975893347862      -0.233457271837484      -0.173466378347036     
  5.738548913768832E-002  0.691299058142439       7.811105444306160E-002
 -0.286329987274543      -0.418896975603503      -0.178613319409352     
  8.243786076142163E-003  5.248304739105912E-003 -9.226611328597532E-002
 -3.488188403771255E-002  9.639383232388619E-002 -6.077949549047559E-002
  0.406882471168626       9.572618381161449E-002   1.38052721339506     
 -0.214440936345782       0.422988336795379      -0.256823364420794     
 -5.868855354716251E-002  0.696102652332594      -0.362937543520171     
 -0.522338191248776       0.133699012962291       0.385080801759123     
 -4.207137778797956E-002 -0.379041517173646      -5.843440309382272E-002
 -0.564548518695847       0.272821253397681       0.208827217059599     
 -0.326772463004295       0.922703284956497      -4.331456197636086E-002
 -0.725198100024509      -0.319810924721284       0.286933927920877     
  0.354774860237656       0.250023890088063      -0.840315789260370     
 -0.384509727851710      -0.350650042918100      -0.171699792452747     
  0.295837504929362       0.748344497968595       1.931707610973224E-002
  0.485401939277873       -1.43261310558957      -8.278007099032102E-002
 -0.147488460986391      -0.481514462809084      -0.649701847692401     
  0.113441210486262       0.510630750190185      -0.323041577077251     
  6.028184076724520E-002 -2.004338326720931E-002  0.340583409924245     
 -0.684189085862757      -0.648776392592267      -0.128985185726481     
  0.952781645767578      -0.277243725300449       0.102231915533642     
 -0.116208618878838       8.910964094406354E-002 -0.500888749595691     
 -0.186395058264651       0.121503153108945       5.036005567613825E-002
  0.577379169065941       0.122003307628842      -0.492906004647868     
 -0.443636651186672       0.243231016583928      -0.706589158325809     
  0.219834511720905       0.134982169874199       0.429583794554124     
  0.181417189362273       0.379098106367481      -8.385657609988291E-002
 -0.465391694021268       0.383365184796479       0.742774184428529     
 -0.231315950792712      -3.906704660351999E-002  0.297495141150822     
   1.16865802718185      -0.306255596365045       0.405025567624123     
 -0.123297995873790      -0.656053707275573        1.00552229812591     
  7.639096329110411E-003 -0.459078830235606      -0.273027727473950     
   1.26820076124118       0.307656615093402       0.186448698609178     
 -0.245496687350189      -0.341586613878559      -0.278992979986614     
 -0.157433285102839       0.153055851793667      -0.608494089553267     
 -0.287588195029551      -1.125886569924620E-002  0.391212393610593     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.66865921290417        15.9156082525528       0.466381346780868     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.08950818069249        1.39373422668151        6.07511508267416     
**************************************************
     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
--------------------------------------------------
  2.542770033097956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93876287867309       5.926413162692191E-002 -8.121129435988911E-002
  2.941946132286948E-002   7.86576709866890      -3.698432982096354E-002
 -2.365183001830580E-002 -2.442449929537437E-002   7.92849243849043     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136630309567012       0.196273287263936       7.336763940698721E-002
   4.16883853851230       0.152046271919342       1.450488291087951E-002
  0.197008579677602        4.05709921702878       6.297470625044069E-003
   7.87172470677554        7.74260349316764        3.87018754750884     
   4.10760651475518        4.16440119039566      -5.693696499578960E-002
   3.83564909489717        7.82707149218770        3.96160045658508     
   7.78078094691013        3.86945699794180        3.87933115933072     
   3.87987009226582        3.77838993649543        3.92343063350024     
   1.99729350233945        1.98700526032857        1.95577363053409     
   5.98677774812333        2.01433701916215        1.97116546602121     
   2.04167294399693        5.90737758031673        1.96753647396386     
   5.99823434189255        5.97104802892299        1.92995524034074     
   1.94377217897270        1.98827724261108        5.94500800492992     
   5.98655768715790        1.99199265154507        5.90373488178736     
   2.02442242769831        5.86421348569105        5.89961496588837     
   5.98732752042238        5.95635692245878        5.85431266187205     
   2.24065071025940        1.52700658846862       0.125821824567984     
   1.76510220097592       2.617593677707917E-002   2.35782016523356     
   7.92861834973001        2.21353014198394        1.48644941426858     
   5.49772537931185        2.44855291730879       0.144666508063138     
   6.21701858324565       0.144641960136527        1.63878680637367     
   4.04566045271503        1.69401916484933        2.39297736433848     
   1.66555833800821        6.20703834498040       6.190435429875296E-003
   2.38501044467239        3.99588952945130        1.64607939190313     
   7.89400609648611        5.74781754604722        2.24259664436715     
   6.22916596094579        5.58843119125747       8.027221714943132E-002
   5.76618616969165        3.93400938873658        2.38869790958456     
   4.04874095090796        6.21904593904132        1.64757587752834     
   1.78403227303573        2.33845853654903        3.89973665698002     
   1.73198987835179        7.80103577371013        5.58078182419049     
  1.757345658147291E-002   2.16720288001212        6.32736616100152     
   6.48427657950999        1.76785793800160        3.76836710667506     
   6.27315584801997       8.260865040746378E-002   6.19544715548348     
   3.87236672384362        1.82949471473423        5.57608728157992     
   2.39243842680252        5.73251537106979        3.84737375796195     
   2.17269963540635        3.97051562262522        6.29669163206682     
   7.84458406530247        5.58888226894629        5.53545298059507     
   5.80098960483216        6.42288410460796        3.84327198642024     
   5.71683582768362        3.92630066327814        5.67647600739220     
   4.09706646214285        6.21088592902687        6.11894212057541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.197393810558     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.614425452504585E-003 -0.427159429198677      -0.269345119681686     
  2.238465277666779E-002 -0.112611842466695       0.146285753790889     
 -0.313187242870297       0.285604264957328      -0.141976986653085     
  0.415790184641854      -0.169935806871127      -1.487023055323747E-004
 -5.767233309564685E-002  0.652014987059248      -1.569586930849783E-002
 -0.257648280971037      -0.427169906865715      -0.163476048582722     
  3.649766555714121E-002  0.120436474046328       8.333022815848859E-002
  2.151497125149039E-002  8.327723723489851E-002  4.159041415571433E-002
  0.341252897762556      -0.244380332549496       0.869219202656141     
 -0.346597638580398       0.415806388422090      -0.298903439269181     
 -9.599687638362241E-002  0.743467787129194      -0.226034885728201     
 -0.337660882032945       4.914423777082871E-002  0.524110265030578     
  0.165165261732917      -0.468214501258384      -5.485593348711354E-003
 -0.394393122237079       0.348293566104726       0.113547407339188     
 -0.479916257903308       0.785934362528713       9.503168655983631E-002
  1.399493898113562E-002 -0.372939112562168       0.113910990463181     
  0.268555847039441       0.373683821003197      -0.410768275968158     
 -0.136229192243728      -0.286738864906783      -0.178251428412123     
  0.171366112433758       0.687633400362623       0.193157075188533     
  0.580345277059833       -1.47516738399148      -0.194998651762105     
 -3.806301430375143E-002 -0.404799348239111      -0.610479386844170     
 -1.309625650427928E-003  0.452867142866603      -0.351747224763531     
  0.171150467612350      -0.366421181008565       0.291861857440992     
 -0.638959669200992      -0.482049864443294      -1.495941342331603E-003
  0.539721680823631      -0.296295248303915      -0.110542359936750     
  5.207425813332626E-002  7.248722436667344E-002 -0.501278009663288     
 -0.122355106966871       0.208523014503043       3.500469739505734E-003
  0.376745630476714       9.156705954034294E-002 -0.347937156368209     
 -0.363387832585541       0.343693426521302      -0.624384435548529     
  0.214103447553831       0.174352740743440       0.282893181308689     
 -8.783132247071418E-002  0.264123976956279       2.939313632081964E-003
 -0.315223879175221       0.232114933731112       0.673664035741167     
 -0.344244469661097      -9.899701127880932E-002  0.358886345775192     
   1.00618521963949      -0.302543251278423       0.381631201586551     
 -3.143623077373239E-002 -0.629116401931220       0.507255633023316     
  0.189660092189426      -4.808999680940012E-002 -0.131736068680843     
  0.582443714251249       0.334230725158288       0.239284214663261     
 -0.323654761550731      -0.320787595023496      -0.273752588442773     
 -0.174851656964713       0.211157880292873      -0.518215453222174     
 -0.343894711730923       1.482008356740867E-002  0.440439078739070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.09499737845739        16.9825279494199        1.32359744704332     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.72195078711831        1.97227416271363        6.43576232780734     
**************************************************
     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
--------------------------------------------------
  2.542770033097956E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93265574965480       5.568207980118593E-002 -8.092850083943021E-002
  2.940386857468252E-002   7.86025968414045      -3.864302129963909E-002
 -2.363081240677751E-002 -2.440279507046216E-002   7.92144698052286     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.137676954013417       0.192769208276587       7.452394376237791E-002
   4.16573465286947       0.151385094208916       1.924923590568194E-002
  0.196734760825630        4.05650169632860       6.686655917485761E-003
   7.86578992727467        7.72900750575268        3.86269159155828     
   4.10532172697557        4.16285025023193      -5.657098728942841E-002
   3.83073597053245        7.82114857632924        3.95654195794475     
   7.77356237985543        3.86063997860925        3.87697027917457     
   3.87612741497567        3.77364161857524        3.91606228162148     
   2.00608509883561        1.99691909891127        1.96419544167455     
   5.99003654874964        2.01640006123821        1.97059778559351     
   2.04044846664600        5.90653695855448        1.96699920449335     
   5.99491857515536        5.96929724542171        1.92621954079668     
   1.93437617957321        1.98206871135898        5.93055492197191     
   5.97026653135603        1.98731770491179        5.90407283172338     
   2.02521320247553        5.86415866622995        5.88531514995646     
   5.96853650055340        5.94707924063112        5.85516086559168     
   2.25737870744470        1.52251111645303       8.887163257097809E-002
   1.73409925441367       2.137194755157411E-002   2.35155119130763     
   7.93302329849964        2.22568696249123        1.45795390968204     
   5.49143938077016        2.42820132365752       0.155483947121282     
   6.19820303454019       0.131819770995122        1.62547552150237     
   4.04909654001285        1.70891283988918        2.39595609239425     
   1.67216588873469        6.23811910681555       8.839616870423348E-003
   2.36140264941444        3.97229911978729        1.62536397999402     
   7.92887681073579        5.74040531793677        2.25971300677643     
   6.19979316918667        5.57990514925926       8.041879703579892E-002
   5.75960753175086        3.93507709890622        2.38542511273553     
   4.05990124238599        6.20836594813734        1.63573150032534     
   1.76342003011793        2.31093539591801        3.88300489320272     
   1.74128072108832        7.79444834239478        5.59314799153183     
  3.708825431352087E-002   2.19125923702995        6.29821618120409     
   6.46040311610162        1.77884486620025        3.77731556750794     
   6.28430313238131       7.685735550094734E-002   6.17787125040581     
   3.88955848092591        1.81948873273204        5.57465128788409     
   2.38363265353738        5.71019481102309        3.89512104694564     
   2.15838300722762        3.94138465603434        6.27045993200278     
   7.89270156882819        5.59104115339101        5.53623588185404     
   5.80330451473367        6.40611791864126        3.82176972611622     
   5.71388341145423        3.92439175423299        5.64727473785089     
   4.08578091484500        6.20216343614591        6.10933075968434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.341049192510     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.101907455095550      -0.289871718621037      -0.354831135447266     
 -5.701821502407239E-002 -8.976727719686874E-002  2.248656270707410E-002
 -0.217739644915823       0.321641617005038      -0.274383328175674     
  0.371361516845785      -9.409308948814170E-002  0.181554672872729     
 -0.138367557840558       0.481978061545327      -7.728080200611843E-002
 -0.200268433236626      -0.430492047780359      -0.121668023783160     
  7.973457669218201E-002  0.245417298616719       0.251008881816581     
  7.405663924034028E-002  8.056099942812912E-002  0.158710153472245     
  0.230232450479131      -0.542783183123400       0.272642293949780     
 -0.397037039743092       0.328368991361836      -0.283821914476115     
 -9.281592800210929E-002  0.641014413513866      -6.428377442145611E-002
 -0.127573762333265      -5.092924326598827E-002  0.560322286638332     
  0.438984071693325      -0.507578329641804       5.804975761287869E-002
 -0.190703915915538       0.361065072754895       2.449023778846976E-002
 -0.565459536618109       0.570920235629544       0.301841998807451     
  0.594732190573319      -0.345423390750481      -2.190178897905337E-002
  0.146770551850347       0.450580446929490       4.133371246686708E-002
  0.140049325785275      -0.168899480713564      -0.166491346327434     
  2.368447053032783E-002  0.545421252720608       0.370813618418974     
  0.547683134596338       -1.27075196236901      -0.399044260891348     
  9.001990901359901E-002 -0.296023593017175      -0.461581960835348     
 -0.119538570576461       0.332898770499426      -0.316718880836748     
  0.275778229110682      -0.650489494677819       0.174996309829748     
 -0.501909152693985      -0.185124886410510       9.324892218409628E-002
  5.995083207109820E-002 -0.283524136733174      -0.308294255860540     
  0.238282124753032       2.722448055753716E-002 -0.461675507200612     
 -6.481991406419828E-002  0.282716039406230      -8.553070973931445E-002
  5.168646900069772E-002  2.657906913027135E-002 -0.158465782174690     
 -0.217537630873681       0.366462007598287      -0.389227781289724     
  0.171255104861330       0.232305058610757       7.845518143829881E-002
 -0.414399629810568       0.114319757450128       7.671265351965130E-002
 -0.168859664785559       3.599096803714465E-002  0.515662629811277     
 -0.410056355487523      -0.131255791285408       0.367835402659678     
  0.702726702298282      -0.287327951842259       0.290158393519593     
  9.953660303636222E-002 -0.507366146987073      -8.778047352866805E-002
  0.392583878072826       0.359561683617983       3.379244090890231E-003
 -4.032781417759405E-002  0.320595566195408       0.250878686690802     
 -0.363381596998894      -0.256846799337690      -0.179617660443210     
 -0.166547039866947       0.263608250615819      -0.352597584830406     
 -0.409749594602450       1.773543409827915E-002  0.461106570504594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.78032263975327        17.4298380093795        3.39572010641476     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.31939612749621        2.44817903429417        6.71475447460021     
**************************************************
     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
--------------------------------------------------
  2.479724853942228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90463532010203       1.988858262352193E-002 -6.428939436153756E-002
  2.929908727189624E-002   7.83070639452326      -4.044022017149783E-002
 -2.349489259197127E-002 -2.426243496228929E-002   7.87588436558505     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.158341034785204       0.169329977089467       5.277616594764204E-002
   4.13791889730065       0.127762323773369       4.362326142834936E-002
  0.199235237763023        4.07925993979386      -3.736341220222348E-003
   7.85293376036703        7.63901704154547        3.85877725257236     
   4.08545430917513        4.14569157059264      -5.271370178675005E-002
   3.79763510950353        7.77068602813118        3.94236433447853     
   7.74676549617123        3.80174383983897        3.89869718221463     
   3.86171815691958        3.73875036332029        3.89308414988306     
   2.04160746261021        1.98753703880355        1.95831544219836     
   5.98360923402191        2.04092856576985        1.95083371936568     
   2.04352603976001        5.92249396166400        1.96080123153624     
   5.98750388846129        5.92654650460557        1.93596217810510     
   1.96390143784550        1.91038041139454        5.87598792055880     
   5.91229020858877        1.98636341455953        5.90623611037939     
   1.99938886289496        5.89464062851374        5.88954158357930     
   5.93676076803859        5.87945608565933        5.86285136019491     
   2.28331477852099        1.64129269306520        7.84722718643840     
   1.72468739718016       5.848248571605089E-002   2.28115392269201     
  4.848984847288077E-002   2.30335551696784        1.59122419255864     
   5.56508942905581        2.09993507135603      -1.506073634352919E-002
   6.23526219296814       1.490480989758851E-002   1.55239417404526     
   3.93077241468392        1.79259742335278        2.33702236354350     
   1.81044906112534        6.13418218871762      -3.760882756454024E-002
   2.19822493653077        3.92909012402419        1.55662260077693     
  0.107996145711759        5.61110806269632        2.26851729839782     
   6.16830545180685        5.49762032683890      -3.872272709523390E-002
   5.73089074503033        3.97970234255215        2.26900450402761     
   3.91731479633506        6.11884161068813        1.65770203033648     
   1.63206945797376        2.22074308911524        3.93729708686416     
   1.77294854535339       6.216491297150596E-002   5.56297559243031     
   7.84224805897803        2.29876819951805        6.14277426290444     
   6.32788931266067        1.71635433618045        3.84872875579177     
   6.22557237565911        7.82041903370927        6.15883277330721     
   4.00892778522490        1.68673842933732        5.57765566860546     
   2.38599717891999        5.55111534178099        3.90569552441302     
   2.28889708859145        3.88753205504646        6.16294774473755     
  0.116260618228003        5.69848086982976        5.64339000237120     
   5.71281154157968        6.26845960560084        3.85503167924185     
   5.70168835228251        3.97386576285545        5.45583504241425     
   3.86458412747395        6.12643122642720        6.21384008022488     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.131791520231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.193268935598797       0.256629067630038      -0.264459183319868     
 -1.226790537957994E-002 -0.114139489055263      -0.318009203220554     
  0.464225606367499      -0.202849082937476       2.842906332593906E-002
 -0.238745752166627       0.559688095585094       6.107786058906144E-002
 -0.501418416949508      -0.457192734080745       0.131503348165171     
  0.424561009972478      -0.376915527431634      -0.225845359628588     
  0.263148224100384       0.190270054111390      -1.625365453002766E-002
  5.727210283970599E-002  0.262557044664129       0.247981084455501     
  -1.05152904033071       0.425800435627098      -0.294679808022507     
 -0.121771550714433      -0.658142425911375      -0.478743151722119     
 -0.355011254063464      -0.763762595663855      -0.200238818813714     
 -0.249813205137776      -0.328461544395054      -0.246455563755885     
  0.203520203392065        1.43123471356852       0.375140594875326     
  0.438738131496911      -0.337277476617243      -0.401577635439939     
  0.393132706909701      -0.527972590297892      -0.129333373134978     
  7.960495585839442E-002  0.523919372496709      -0.288048471110021     
 -0.292916630063871      -0.388590039579830       4.263852546524739E-002
  6.243560831909458E-002 -0.326769554881106      -3.468982131399201E-002
  0.145296231720548      -0.494238588236109       0.170620838480529     
 -0.145528163443850        1.00055434317980       0.412677637608071     
 -5.367013834908487E-002 -1.299735644500957E-003  0.431516251979437     
  0.323628840640733      -0.296506008458514      -0.106154199246995     
 -0.846302940409809       0.363305156462285       0.312263798735027     
  0.595653644064362       2.301266860927610E-004  0.352989160294343     
  3.055185742966372E-002  0.337446885678512       1.967475520686329E-002
 -7.585980867145264E-002  0.170675650239627       7.526158102120504E-005
 -5.896237449086453E-002 -0.111116853063256      -9.836191875315504E-002
  0.583731204695126       0.270930030645050      -1.876955936209678E-002
  0.472390724282666       0.296194735470479      -8.136010059027657E-002
 -0.317272095899684      -0.679913635222262       6.081767279258398E-002
  5.220974589029467E-002 -0.299742740304613       0.256937401567645     
 -1.744182694454778E-002  1.904004352707070E-002  9.321919343838002E-002
 -2.944903399725496E-002 -0.347336890291161       3.347220862362452E-002
 -1.340569803830246E-003  0.213018253640568      -0.140601762470431     
 -0.315807618246175       0.767100744426312       0.124342112581027     
 -0.223386390564203      -0.404334118413134      -5.146360583027555E-002
 -0.322989292711837      -0.285337497401773      -0.231060259987891     
  0.130231827428411       0.217457692605735       0.304593952375103     
 -0.104482913004229      -9.149920190713333E-002  0.397352534728251     
  0.803771656932585       0.198834169399510      -0.219732666376796     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8034375902977        27.4179765938890        9.11778518518826     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.22126377377430        6.17039540154171        6.24357729643933     
**************************************************
     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
--------------------------------------------------
  2.479724853942228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90346916192797       1.499151736832809E-002 -6.098788264813103E-002
  2.929256137112057E-002   7.82911098943491      -4.024468161858319E-002
 -2.348153506550756E-002 -2.424864106578144E-002   7.87140669736877     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.161288661255869       0.167975488772077       4.651459724482608E-002
   4.13408208028695       0.122738935279338       4.388666451180259E-002
  0.202179508329541        4.08351780158809      -6.875769795803776E-003
   7.85453356171553        7.63170396135096        3.86332109899335     
   4.08096801732180        4.14114799718546      -5.108371558272207E-002
   3.79752310583933        7.76441375839908        3.94211916478910     
   7.74714122125837        3.79714946739117        3.90460901162776     
   3.86116075123181        3.73600826397646        3.89420011964867     
   2.03239288262095        1.98645648452091        1.94633895430589     
   5.98207235371256        2.03642476047221        1.94415458700412     
   2.04450635556459        5.91522546144231        1.96130405036528     
   5.98697932057569        5.91742288068145        1.93594314579240     
   1.97758426180758        1.91531027552067        5.87900611549745     
   5.91545945623565        1.98423246303075        5.90287941655446     
   1.99963989680533        5.89443904627856        5.90072644265317     
   5.94079704318310        5.88008711658102        5.86157876414961     
   2.29666481274210        1.68277192759375      -1.539081706662721E-002
   1.74767597795204       5.984723216189141E-002   2.27263950611205     
  4.852667314392831E-002   2.29105765561320        1.62814616501466     
   5.57471437815937        2.09955254559223      -5.235596104358296E-002
   6.28532581571758        7.83063011779333        1.53535137898468     
   3.91443744377372        1.78240669415661        2.32212205201135     
   1.78638664565375        6.08207414162129        7.81833956003324     
   2.21294035058409        3.95583797781157        1.56635467106445     
  9.239896097448454E-002   5.61513181638303        2.24217223904638     
   6.17989901622339        5.49141749706979      -5.890366772084315E-002
   5.72447346881065        3.97846923275066        2.24377123185275     
   3.89049500090473        6.11581156778750        1.67392175080893     
   1.64177008113800        2.22202426817190        3.97354292033634     
   1.76116117470636       5.604222000934020E-002   5.53222729444055     
   7.81490572771452        2.28554164042519        6.15197217726322     
   6.31576774670191        1.69565404598204        3.85176606006077     
   6.20594362517598        7.79989548614867        6.17026513196200     
   3.99856125684303        1.67498850920352        5.56932031744581     
   2.38021284785250        5.57041098560998        3.86605848072786     
   2.32216588231068        3.88708260325449        6.16281891613605     
  8.962893604570556E-002   5.71828651791141        5.63644504730672     
   5.70244266282266        6.26263466557185        3.89918030234926     
   5.70240297996535        3.97624724171632        5.45802327552957     
   3.86279918675169        6.12304191021815        6.23222692517127     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.097805304693     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.310473506128302       0.206860281032409      -0.174974769103350     
  6.621843615354303E-002 -2.681990794253473E-002 -0.207779665653616     
  0.365457948192324      -0.308223739861461       0.170512234998950     
 -0.288397472640331       0.593386814803839      -0.106271902503296     
 -0.315734887756775      -0.432798593200050       0.195727873829466     
  0.426910222438961      -0.326782587632659      -0.337170084351524     
  0.199328857298592       0.113890894421785      -0.112566916499003     
  3.291101319182340E-002  0.260536611593779       0.133122439507525     
 -0.914026586426935       0.531921223950058       5.189829437533171E-002
 -0.170018183786221      -0.663408233302569      -0.430219825436121     
 -0.595143477565085      -0.605200301606462      -0.284700767665825     
 -0.290070819117874      -0.232822905285977      -0.131662809918325     
  7.336171779520238E-002   1.19069291035450       0.344280710823801     
  0.185657508150230      -0.467945245498099      -0.535307064687614     
  0.275567406990221      -0.462725448347391      -0.514677156309633     
 -6.131842030969901E-002  0.435382809238677      -0.242104421976002     
 -0.270630880060051      -0.484995560056166      -0.424101246541933     
 -0.130165532366329      -0.582859232205289      -6.418326391584001E-002
  0.315363715595032      -0.289904189391422      -5.020074170956203E-002
 -0.210060903377771       0.879938184370058       0.528149597877316     
 -0.192716261906357       9.160571538495466E-002  0.230083772311886     
  0.430212728807215      -0.199381397962065      -7.404603802674686E-002
 -0.925380005229513       0.532385932249092       0.694256834711490     
  0.402732164305098      -0.192351619576131       0.319999729602837     
  0.260001052960860       0.230757726374137       0.138236577105884     
 -0.172472791484961       0.181223335386601      -0.101388616680458     
 -6.061639546088986E-002 -0.157625502601375       3.913774468489908E-002
   1.03357939707694       0.361675344052744      -0.201575702341510     
  0.358361036147696       0.410575637465953      -0.242366898170433     
 -0.210847744625220      -0.457528858742369       0.370695036956271     
  0.310238695878532      -0.215969232097455       0.243207550016559     
 -3.270551250822926E-002  0.173984190280872       0.468850021506544     
  4.156898865538731E-002 -0.290624130325888       8.662202615151811E-002
  0.292296993642404       0.294557520119074      -2.848097116949048E-002
 -0.328819011888821       0.545397840971069       0.524919101026160     
 -0.472148183551208      -0.456784312975199      -0.180469407631914     
  0.128589360041007      -0.459921195289000      -0.179355194355343     
  0.135895976955901       0.113030437135935       0.122607963223403     
 -0.116862830608379      -4.219478559053402E-002  0.282639878367560     
  0.772390473043843       0.206958780162603      -0.308956319172455     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8689049551300        28.0594785077047        12.3045373965577     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.75832429267906        6.47743850876318        5.40873093162267     
**************************************************
     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
--------------------------------------------------
  2.479724853942228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90321648568949       1.055837329898346E-002 -5.756110292272825E-002
  2.928130666233419E-002   7.82793451591265      -3.793253867675156E-002
 -2.346887790777321E-002 -2.423557041797802E-002   7.86716380456584     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.163619678133164       0.166480114261495       4.032972693651261E-002
   4.13110165383617       0.118238677912033       4.362001093698794E-002
  0.206005531047120        4.08763353346602      -9.220897671381831E-003
   7.85680798734899        7.62701525897283        3.86956973181089     
   4.07668420321343        4.13641024261005      -4.804178327749238E-002
   3.79801464118845        7.75851370288700        3.94308701597019     
   7.74869963811405        3.79388489004418        3.91186094738876     
   3.86168262444436        3.73398197350222        3.89675368548269     
   2.02008401348064        1.98775130031864        1.93609726319691     
   5.98045811246980        2.02880483686352        1.93624085583180     
   2.04320535165328        5.90535405693530        1.96274715867685     
   5.98562482321493        5.90747767155641        1.93787968411614     
   1.99180339989781        1.92537114670098        5.88433742481390     
   5.92035235915640        1.98053709750335        5.89783092738159     
   2.00024999082204        5.89304959062840        5.91133286811735     
   5.94522194247650        5.88345575147277        5.86186887900247     
   2.28306722530099        1.69373823097425      -4.292778348701945E-003
   1.76770617474590       5.194312718815321E-002   2.26518114469376     
  5.233595767790326E-002   2.27461959784304        1.66475658282720     
   5.55878577354422        2.08734714766788        7.78744615118824     
   6.30290838876347        7.81879193984621        1.56636267968574     
   3.90537741481572        1.76939972258702        2.30695485853817     
   1.77190376188437        6.06316686223946        7.80796281026741     
   2.23341322713063        3.97979514365564        1.58200313589843     
  7.918821767837023E-002   5.62115387175275        2.21890590042375     
   6.16569640207461        5.46599402520094        7.78852557110103     
   5.71675871280889        3.97510779594954        2.22121844475428     
   3.88241918771828        6.11978708772377        1.68741382585593     
   1.65892415409177        2.22973668928041        4.00317318940201     
   1.74538010299494       3.760182080091283E-002   5.50649562553362     
   7.79625217671865        2.27109281134670        6.16641647006820     
   6.30105961122621        1.67782715713981        3.86103118539220     
   6.18673856946378        7.78174738703391        6.18640799363389     
   3.98924114848370        1.66585018341153        5.56056288234343     
   2.36955922046509        5.59862622596135        3.83652979162612     
   2.34682351532349        3.88411300718360        6.16311772117619     
  5.924231119879469E-002   5.72977122180197        5.62818143731190     
   5.69426012884853        6.25717740742346        3.94460056428782     
   5.70305277683787        3.97376900130447        5.46764908816771     
   3.87720064753990        6.12377343568208        6.24662343860880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.055916815021     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.447560405766612       0.150912331725516      -8.513882512178798E-002
  0.161803638353660       6.613767892809483E-002 -0.113102638449156     
  0.176415667009499      -0.370211366144889       0.259413788925950     
 -0.342619263771138       0.611110721822311      -0.262034132314368     
 -5.530124879779874E-002 -0.389486069184074       0.228586622853595     
  0.404663239791902      -0.257294104407459      -0.413908853037894     
  9.158592961487913E-002  3.215038135028856E-002 -0.176038781772789     
  4.014678531357405E-002  0.251309114551375       4.121674393990109E-002
 -0.661042826648493       0.468278788122598       0.384145856471487     
 -0.213402748890163      -0.653955171382794      -0.304258415799189     
 -0.643064086402727      -0.340459967981035      -0.360445655958507     
 -0.317147366589436      -0.124607005881422      -6.026271941369215E-002
 -8.400408220328959E-002  0.772425765266807       0.320077343712421     
 -6.532285729853722E-002 -0.566501218122463      -0.619187910859444     
  0.220070913079058      -0.373568129572210      -0.869293365882693     
 -0.211212704280327       0.260146463808597      -0.124962963130005     
 -0.231101929201567      -0.513149322876345      -0.672161243702408     
 -0.281787164257863      -0.674893047743383      -9.357951641834444E-002
  0.334104392166395      -8.762966726608380E-002 -0.217429474011499     
 -0.269136289644748       0.724357450843180       0.683744320799523     
 -0.266890115658207       0.186443080914602       6.074915897831832E-003
  0.478244814890826      -8.138686377596167E-002 -5.975703223756260E-002
 -0.868210544512567       0.599456670433527        1.10701892701083     
  0.201195267490244      -0.358228891695402       0.282381835660016     
  0.357351629375385       8.029409612287461E-002  0.246041400894854     
 -0.186772627192583       0.152709945212930      -0.109321978862065     
 -4.488987227592789E-002 -0.205018315619021       0.171788139957676     
   1.24059618327921       0.369885562822662      -0.336122240603203     
  0.227927125557513       0.497636266838776      -0.508739565096586     
 -5.781845509982866E-002 -0.117559519580946       0.646390675309614     
  0.568418933582903      -0.130391451135416       0.189917391102593     
 -6.057215359414343E-004  0.316477876079244       0.632351895950881     
  0.137705325194195      -4.756073409112422E-002  0.131880615865092     
  0.485866986408810       0.341523403196426       6.910539904144784E-002
 -0.290113254238424       0.241741512212842       0.707432670759630     
 -0.647928740542147      -0.339931343536154      -0.266410186696512     
  0.379255772644483      -0.605845170384522      -0.120088331161137     
  0.140713026780015       2.039220354769677E-002 -0.117588905200092     
 -0.131177057941425      -6.398675777991733E-002  0.137835286784549     
  0.685409135002709       0.157900890352142      -0.353664416365014     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.2245931406564        29.3753946623801        16.1392314136105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.626679260188610        6.97054472631301        5.15983264121056     
**************************************************
     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
--------------------------------------------------
  2.479724853942228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90429750214632       6.389904523518493E-003 -5.311040582488569E-002
  2.926856930796824E-002   7.82767530207384      -3.397130164054538E-002
 -2.345688798588024E-002 -2.422318880349360E-002   7.86314458045343     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165181427415995       0.165327681070557       3.408101176012510E-002
   4.12932714141739       0.113464147828305       4.392712664063353E-002
  0.210442028619818        4.09186029382586      -1.062758828502388E-002
   7.85977222480325        7.62489796992411        3.87813742227099     
   4.07260501090311        4.13181047238761      -4.321622337448323E-002
   3.79975698918319        7.75355801255999        3.94575424783312     
   7.75185893808398        3.79088720083192        3.92044299080041     
   3.86317864057325        3.73298469370259        3.90075613308676     
   2.00573055128150        1.99001406347562        1.92878355838112     
   5.97890044991532        2.01795910772569        1.92915551019399     
   2.03997724032635        5.89369553774168        1.96425491126432     
   5.98405847778877        5.89821665494886        1.94156005297352     
   2.00635553528858        1.93817905784917        5.89103379304434     
   5.92558830146444        1.97441992621847        5.89144620351869     
   2.00165451056088        5.89020281633827        5.92050776274413     
   5.94912201531580        5.88904470477289        5.86479862564454     
   2.26582163626521        1.69864116291150       3.919784766631831E-005
   1.78364350234182       3.424197494959318E-002   2.25827526728581     
  5.865399984467832E-002   2.25800771019925        1.70006288948727     
   5.56362217414969        2.10914666154559        7.76902891626103     
   6.31649904657297        7.81095586196066        1.60111188531837     
   3.90575942472806        1.75420797512322        2.29167637163551     
   1.74526996247935        6.05372335533902        7.81059329343250     
   2.25692661630728        3.99803807279154        1.60194891433391     
  6.941960036170378E-002   5.62853582281596        2.20173189842702     
   6.17247984813276        5.46998545737324        7.76724267760084     
   5.70669537699617        3.96929505510130        2.20498388339673     
   3.89470792848375        6.13062642671107        1.69637993835582     
   1.68429391618319        2.24474163590678        4.02191350385944     
   1.72772252043912       1.349614366606284E-002   5.48983213027934     
   7.79058368732917        2.25452357662372        6.18474539249194     
   6.28623278233053        1.66631021669157        3.87718962659713     
   6.17016988623490        7.76642988427386        6.20732770448645     
   3.98334523927516        1.66125194927663        5.55330096450603     
   2.35545053026865        5.63095214313137        3.82358494469994     
   2.36227413670192        3.88250914867904        6.16220390856285     
  3.148932924091790E-002   5.73189482930532        5.61883699864744     
   5.69065740356832        6.25170251285481        3.98995489889666     
   5.70223720250493        3.96477253373987        5.48257471741227     
   3.90576722247725        6.12835400953550        6.25742869903798     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.063240284042     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.508057312692167       0.120863809625031       2.170068832131267E-002
  0.208899994884950       0.200412902520321       1.849447754846820E-002
 -1.873487058555378E-002 -0.444590246425214       0.334551785295199     
 -0.343717154034730       0.616583908709618      -0.436470315159625     
  0.206986636880946      -0.363624238533767       0.282336426925766     
  0.326663263778939      -0.173634765383961      -0.509022379304897     
  3.339050362003181E-003 -5.266560571332082E-002 -0.240882904736163     
  3.968657177208650E-002  0.230114156357490      -7.091225147411942E-002
 -0.283198615653522       0.304144654216693       0.671974405522855     
 -0.238927127426801      -0.596973656830688      -0.166993306145233     
 -0.507502552801902       2.689442809737978E-002 -0.364251393481847     
 -0.300848805491222      -1.172048567280663E-002 -4.739531118373323E-002
 -0.254631240364437       0.350139649846478       0.264989540431720     
 -0.233013169027856      -0.587889495527182      -0.569036278388136     
  0.232617588134919      -0.284094514447579       -1.10232478594442     
 -0.308383370736369       5.785707696766215E-004  3.622643159504382E-002
 -0.164999160766958      -0.506002819227357      -0.838340891592670     
 -0.406977497008439      -0.654836553510583      -9.385534971797231E-002
  0.287305699289467       9.310877377592379E-002 -0.353141895048315     
 -0.299730071920103       0.524396557437676       0.686055614334811     
 -0.313148289397725       0.271457686048086      -0.165921849233707     
  0.369274357739405       1.201841636503814E-002 -4.771141128013761E-002
 -0.690132979298642       0.577524511078483        1.26581485200970     
  3.519371447275327E-002 -0.439665024647664       0.207146514829761     
  0.328053818382935      -9.301393843688199E-002  0.339460588455943     
 -0.132456429395483       0.101385029211501      -0.165442224826788     
 -1.086184586797183E-002 -0.248535406818332       0.288869993217908     
   1.16494838457056       0.299074159119723      -0.393295240991593     
  7.854018922365759E-002  0.516152956260484      -0.622251159632957     
  0.112380226271810       0.264184520334482       0.841481433847642     
  0.714059534198593      -6.061735691483464E-002  9.779468901552989E-002
  7.421620371505754E-002  0.378631360463234       0.714688105782560     
  0.236515525001697       0.233432678045893       0.145144706611844     
  0.587291864722183       0.344660383124713       0.151763824037556     
 -0.191372539936179      -8.545480538833701E-002  0.762053049762233     
 -0.744297667666209      -0.174338544784830      -0.272682428682283     
  0.354717051194545      -0.683057402290341      -3.814881270685682E-002
  0.135730972770574      -4.208975396806535E-002 -0.265762213041113     
 -0.113515825130240      -6.132192726849788E-003  1.023783940548792E-002
  0.571763014392817       5.567767133280465E-002 -0.380313384383007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.9938774862450        31.2327694152070        19.4668726255783     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.936076624953248        7.52476651584473        5.31280352282959     
**************************************************
     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
--------------------------------------------------
  2.479724853942228E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90562606209942       3.243882722622418E-003 -4.843080739409174E-002
  2.925508613597163E-002   7.82735129511495      -2.984033330264601E-002
 -2.344652203740471E-002 -2.421248421527118E-002   7.85966973964682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165797052502702       0.164291444743233       2.751021025712792E-002
   4.12774523036607       0.109245123022425       4.452759212796380E-002
  0.214720639505191        4.09509850820540      -1.150258951804034E-002
   7.86261444650849        7.62510694983124        3.88682547884884     
   4.06823945723313        4.12707368303291      -3.735545472833927E-002
   3.80224690880221        7.74874416432258        3.94772780353748     
   7.75559160540031        3.78872571580308        3.92902200301227     
   3.86479348748376        3.73251633026181        3.90498446622011     
   1.99057704679527        1.99355949257695        1.92473701640174     
   5.97644469094468        2.00457121207583        1.92331531959249     
   2.03463247140760        5.88240855627184        1.96501312530695     
   5.98155820217047        5.88978087365582        1.94528784317237     
   2.01968022426473        1.95242203031432        5.89920434844537     
   5.92928659040462        1.96655605946304        5.88382310175631     
   2.00299265921151        5.88551173040980        5.92658738406335     
   5.95155764480605        5.89436164842028        5.86909041006718     
   2.24601531127350        1.69601318595218      -5.775920468279478E-003
   1.79463534910435       1.014962802683201E-002   2.25052242883807     
  6.584495741917340E-002   2.24259406848763        1.73184164487937     
   5.56490004744125        2.13940119590376        7.76101790644519     
   6.32474414511254        7.80753687728585        1.63610716608839     
   3.91264415131525        1.73981101488967        2.27666844677124     
   1.70763315183418        6.05220198214154        7.82491093004133     
   2.28169284355661        4.00738021316222        1.62482089515460     
  6.248234438408533E-002   5.63464955358412        2.19272353491844     
   6.17792955916205        5.47718936708404        7.74646677374691     
   5.69524124128231        3.96196864762692        2.19357731329959     
   3.92682725556422        6.14748404374250        1.69736680307881     
   1.71427121709519        2.26662232756850        4.02789266899986     
   1.71054584425470      -1.234759980160061E-002   5.48855171421264     
   7.79929460846525        2.23754134629366        6.20349324663257     
   6.27181520475972        1.66342958166835        3.90368495761276     
   6.15799855227793        7.75810246177565        6.23147033629495     
   3.98158126435375        1.66233263684331        5.54961149052536     
   2.33810904389232        5.66123224545632        3.82854626804699     
   2.36687036929978        3.88497979614143        6.15884910615196     
  7.637259110169720E-003   5.72316850850597        5.60695903142409     
   5.69027052743764        6.24578084159064        4.02822951330144     
   5.69997500803634        3.95292462071416        5.50112542478954     
   3.94405930994178        6.13461153789574        6.26165873681578     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.152977376027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.537465270582397       0.101258862308239       0.116260534576713     
  0.231841982251311       0.307690361597365       0.116807181456074     
 -0.236177542516028      -0.490123117025489       0.364254015939765     
 -0.318760202682446       0.556500785874498      -0.551602261972329     
  0.462808957325960      -0.305991017074166       0.297673628604789     
  0.240283972449579      -0.122221778622605      -0.566959403802792     
 -5.603351177628373E-002 -8.284880547965821E-002 -0.271690132856107     
  3.771758399640035E-002  0.229392948928049      -0.160268229103011     
  0.143014820236447       7.168605297134831E-002  0.842106123334422     
 -0.244295973302655      -0.483021548022496      -9.380328353953085E-004
 -0.250017005188906       0.378516995250192      -0.250375895278684     
 -0.236735962376524       7.756039171587664E-002 -4.957720967289429E-002
 -0.430895845304046      -1.418897870625955E-002  0.140287124379158     
 -0.274523713600779      -0.512864171398640      -0.356708439021935     
  0.281047625531144      -0.214620833630349       -1.18173371541269     
 -0.345591220143225      -0.248523538160838       0.200427842413271     
 -7.686032769908741E-002 -0.442388979090095      -0.760153881988753     
 -0.477201653882574      -0.478956224091851      -7.303216481764697E-002
  0.120956019650429       0.233081699533477      -0.439250651640854     
 -0.270993837198767       0.298320311727503       0.527442800534021     
 -0.310906214452580       0.318909766415787      -0.297361947042133     
  0.222191553689128       6.537514213564298E-002 -4.044682387281330E-002
 -0.402715179203599       0.470040914924789        1.18384627600105     
 -9.125713629658123E-002 -0.460937221284963       0.116053266336330     
  0.204353945871212      -0.256954053736648       0.410041228085526     
 -2.637581644859786E-002  9.610252724966933E-003 -8.718474270836854E-002
  4.489325533141426E-002 -0.265273044233805       0.365992801269549     
  0.814205236102868       0.155976995189289      -0.359786952359796     
 -4.508246011560584E-002  0.435289576873673      -0.628113937862112     
  0.263809171670577       0.549742545630471       0.925092069971599     
  0.696882447799088      -7.721352914043055E-003 -2.345333317419378E-002
  0.157668539137491       0.376042753262807       0.673796042964200     
  0.327422371409001       0.487061667648603       0.105933597591314     
  0.564065178802661       0.312188326400378       0.199819670254589     
 -5.202693962015396E-002 -0.359118509038907       0.591334405293319     
 -0.762137735906600       6.957519359478113E-002 -0.198163047225594     
  0.154088809422133      -0.690784642614828       1.932001489456416E-002
  0.105673388162996      -4.008000941344581E-002 -0.456181776600951     
 -7.314860264247826E-002  4.754133322946646E-002 -9.490825397234136E-002
  0.425614727448686      -5.106570442517348E-002 -0.352595754249768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.9648276054009        32.4600882118056        21.6446683822138     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.44620653088084        8.21600522761908        6.36542791542921     
**************************************************
     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
--------------------------------------------------
  2.385378500418543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90952689199943      -1.143404233907642E-003 -3.834344866281666E-002
  2.922889091598267E-002   7.82726522949236      -2.113325303620670E-002
 -2.343358556081596E-002 -2.419912512368624E-002   7.85533321444990     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164798026977633       0.163308595306176       1.669795320456809E-002
   4.12724405483234       0.104084122972765       4.813937723613743E-002
  0.221623375033164        4.09804753801248      -1.182260821169080E-002
   7.86853102787213        7.62991293302117        3.90378599041541     
   4.06442696550745        4.11854249555041      -2.566796595331724E-002
   3.80983723691700        7.74197769955965        3.95139045064981     
   7.76279730699323        3.78577335491511        3.94570581020500     
   3.86814446722159        3.73314117452787        3.91476605177646     
   1.96902467332419        1.99922374903136        1.92788740802135     
   5.97206080685637        1.97747016856743        1.91696629998131     
   2.02413550992907        5.86884026222588        1.96797376177983     
   5.97837801869590        5.87786369064000        1.95316409274062     
   2.03697959418297        1.97615139510249        5.91599265432780     
   5.93444506450934        1.94910204937126        5.87035454887459     
   2.00956045724421        5.87641418271828        5.92856032746207     
   5.95184593846865        5.90320107377650        5.88357119198008     
   2.18762504173194        1.65620810797401        7.82559688451198     
   1.82544942039340        7.78763573965190        2.21581625705074     
  7.515243593692880E-002   2.22703113302776        1.77396870322039     
   5.55847962121536        2.20376613968112        7.76855550054667     
   6.32638525656050        7.80924755447839        1.68866207328102     
   3.92897086277301        1.71661418866233        2.25099661135056     
   1.65411739458462        6.08778447524077       1.710360015843528E-002
   2.32101499534559        4.00540068395762        1.66567866177385     
  5.367720621298179E-002   5.63246314161728        2.19433560799071     
   6.18755739716666        5.49142426143278        7.71466681242574     
   5.67883110304772        3.94695011205557        2.18993378398173     
   4.00925025987663        6.17691302370084        1.68926612090015     
   1.76726634115169        2.31669212213050        4.01259850309529     
   1.71915714682780        7.78379784084308        5.50158373205114     
   7.84478441277188        2.20665600582841        6.23533953180406     
   6.24905462830263        1.67211374004372        3.96834089811610     
   6.14930172593863        7.76725301234569        6.27850384640996     
   3.99513642716435        1.67196147793830        5.55237486987391     
   2.30871319278597        5.69781619076986        3.87153685239505     
   2.35158474725492        3.90336971078337        6.15684305809532     
   7.88809419986625        5.68315697721378        5.54877526984058     
   5.69440080502618        6.23513827876692        4.07782474388932     
   5.69712248233257        3.93119415479914        5.53321312177878     
   4.01638298745589        6.14400738985312        6.25663500091882     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.294913339501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.551959050845037       9.691194503136077E-002  0.213186590412294     
  0.237020302986871       0.425658768248940       0.157694751550097     
 -0.594729514212926      -0.493041980791227       0.340937431086858     
 -0.231808300103568       0.277177539513924      -0.542981857312631     
  0.794293142757854      -0.171655415983359       0.268766422855162     
  0.130340873718046      -0.136861396664636      -0.563922971474798     
 -0.119441530504705       2.412418556604367E-002 -0.283963097937314     
  7.705723603722323E-002  0.299259172972461      -0.259429261061575     
  0.764254620288439      -0.278894148419275       0.834053033822202     
 -0.220815366613244      -0.137932428971530       0.264793264439370     
  9.598173261798040E-002  0.609953268432651       0.132732727067629     
  3.076534838786933E-002  0.109710068124737      -3.725945832387098E-002
 -0.629467196251939      -0.425494429362203      -0.259574416048024     
 -0.160968318640805      -0.130474291696897       0.379449770816073     
  0.227587562410333      -5.759193625398919E-002 -0.891365893088259     
 -0.198863306027597      -0.591587086183635       0.307057315744232     
  0.143853291507918      -0.270150549722103      -0.233260789569588     
 -0.453513265364877       7.377462600665922E-002  3.970994813943453E-002
 -0.241145807564051       0.310636281744442      -0.480953635516239     
 -8.681387018632515E-002 -0.139023786722084       5.052421655184795E-003
 -0.208271448045003       0.287844421590358      -0.383479397578531     
 -9.479461698675832E-003  4.886208595267622E-002  3.045147990379012E-003
  0.218087981399443       0.161360278545119       0.350397831888948     
 -0.204281503683120      -0.319737973551459      -5.988185845739975E-002
 -0.223847000861452      -0.414318588664219       0.513777650805829     
  0.182396367585965      -0.164595290704988       0.426332512058047     
  0.124675647671071      -0.205353529192257       0.416611950627629     
  5.259493313027717E-002 -7.350927669459890E-002 -0.215208690896506     
 -0.161398949184214       8.526240755838879E-002 -0.314801831970628     
  0.377801948043768       0.758927071248893       0.763956145850804     
  0.331410601755296       6.731490088351032E-002 -0.276942058549218     
  0.335188883911020       0.195912015554893       0.284429340122651     
  0.427337060683750       0.746713273008387      -5.615923594942555E-002
  0.183436190933074       0.229646137103760       0.226398894605450     
  0.236779014085398      -0.596101993436819       0.145968390915290     
 -0.614390223076930       0.344676070136082       1.646124823839938E-002
  1.273850608317285E-002 -0.490280584602674       6.854248066143731E-002
  3.816590175427338E-002  0.128172826683634      -0.935349968854492     
  4.757415337821024E-003 -1.524904352127134E-002 -0.183948893740336     
 -0.181654110864804      -0.134267043090049      -0.179209360953241     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4095779466665        31.9290891013152        24.2420762526971     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.62496768875901        8.09030832780438        8.03904620010925     
**************************************************
     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
--------------------------------------------------
  2.385378500418543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91257601134009      -3.091004911768410E-003 -3.251423068130496E-002
  2.921246174165719E-002   7.82776506729823      -1.497788831595823E-002
 -2.343080213925330E-002 -2.419625077186415E-002   7.85440016456717     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.162631539541278       0.162970408350349       1.128566879770244E-002
   4.12830674728918       0.102300418598716       5.072568529136216E-002
  0.201426612201851        4.07440221800760        7.84357446147295     
   7.87241631498990        7.63471069450060        3.91471924445485     
   4.06438302415894        4.11423355138217      -1.775980233217076E-002
   3.81585830195992        7.73908838439348        3.95385167127159     
   7.76793411487247        3.78468050194143        3.95591083323246     
   3.87075123576504        3.73422150460185        3.92098638473306     
   1.96134056435167        2.00107242706296        1.93536396880801     
   5.96874254955210        1.96078814880878        1.91465160568615     
   2.01862489364591        5.86496175601920        1.97106790901659     
   5.97731527927753        5.87262638827212        1.95823622072892     
   2.04265099076177        1.98812920921775        5.92581235869380     
   5.93738195554795        1.93864770849460        5.86513133810012     
   2.01508920168315        5.87127748282884        5.92690094669743     
   5.95137672977114        5.90754142687881        5.89697802964093     
   2.16959773605873        1.64212051187051        7.80751414667015     
   1.81674694275465        7.75939826638646        2.21420119901293     
  7.524975735720331E-002   2.22415809014652        1.79130135000227     
   5.55355110688729        2.24190052804857        7.77896666451479     
   6.32323093065572        7.81211651091681        1.71520408498677     
   3.93815636573338        1.70428026171093        2.23775910841758     
   1.61345806631554        6.09903483921000       4.833169477749935E-002
   2.33814340865907        3.99824360396216        1.68830892308574     
  4.655891349244935E-002   5.62298931842491        2.20568970521437     
   6.19572784821168        5.49903483671655        7.70243526603591     
   5.67453240827729        3.93709332689710        2.19667571777548     
   4.06215440359263        6.19362881186933        1.68012656307461     
   1.79668965588302        2.34997622410974        3.99422186513991     
   1.71617790028284        7.77793315877511        5.54695180676172     
   7.88100534783114        2.19033564179538        6.25031214808059     
   6.24059367215477        1.68167829403868        4.01129977537949     
   6.15005875598702        7.78486391334597        6.30715514648716     
   4.00971132512843        1.68223259375770        5.55933674297974     
   2.29685930218475        5.70492782220898        3.90993676323609     
   2.33062572991665        3.92396822416913        6.15942031213158     
   7.87794946025727        5.64704286301007        5.54640176246334     
   5.69856957690511        6.22961534388468        4.09556011528695     
   5.69753494099566        3.91916708393608        5.54945595226005     
   4.05403195890603        6.14895163181717        6.24893693973339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.252866513831     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.543577500810521       0.133068815170749       0.266129832632589     
  0.228283839729293       0.494565470845754       0.136044196877808     
 -0.761540567153781      -0.492654270635332       0.325488206110972     
 -0.203247254238840       6.500756546038715E-002 -0.497378155761502     
  0.920238987127541      -0.118815004243980       0.251717448752469     
  0.125650756469551      -0.155952029471063      -0.520460688111806     
 -0.174817340787919       0.116238163174555      -0.313549787455766     
  0.166552379847195       0.351500118486963      -0.284978215208818     
  0.946221162889402      -0.402131890138441       0.689188660498930     
 -0.172074555620330       0.111236741539899       0.376886929682622     
  0.206428962629109       0.491706661859653       0.377063000472005     
  0.317333025612033       5.172039516734561E-002  1.767472946392549E-002
 -0.667988247375061      -0.537252959994128      -0.503382261952925     
 -7.625309082361142E-002  0.194131384141367       0.930565488763153     
  7.957159827930436E-002  0.121405093509371      -0.651828080435742     
 -5.003417384288351E-003 -0.712098392231914       0.155339029897124     
  0.306088128536561      -0.140621565980268       0.134745125111138     
 -0.379031278329357       0.423949969815373       0.174935896670035     
 -0.379087848134658       0.270571479748573      -0.468881605627075     
  4.697229284228700E-002 -0.386735190137147      -0.247279250801773     
 -0.102133398008464       0.230120859694958      -0.381085028458945     
 -9.900374766576261E-002 -1.562460978719682E-002  5.432613188270451E-002
  0.555119148466400      -4.584827867314185E-002 -0.392757663478821     
 -0.206716399198162      -0.133642829815055      -0.188954954570211     
 -0.542084031130062      -0.424522371290372       0.551401095070488     
  0.267135010052578      -0.240267443668531       0.743271375719300     
  0.114988262166282      -0.123294491686450       0.405762046697205     
 -0.367887045555382      -0.164471277753663      -0.127960714849181     
 -0.207169649239072      -0.197347705390801       3.145763791221490E-002
  0.374409822121135       0.614140614263131       0.518914302632148     
  5.371311347675450E-002  0.111301407990729      -0.413214460918729     
  0.458669666090865      -2.562678340505585E-003 -0.161604424378416     
  0.447430235486235       0.660533089807301      -0.183351332754470     
 -0.173589875824626       0.144214179704602       0.188865202708045     
  0.385151949258026      -0.559383550494350       2.875081350246520E-002
 -0.446992719578676       0.371487309048709       0.154256243854385     
  1.662816787712500E-002 -0.225041864022529       0.117757912636545     
  1.081757355622218E-002  0.272658478270267       -1.05388133541085     
  1.752381852807576E-002 -7.107033007796104E-003 -0.210043167662143     
 -0.578326989616242      -0.136445367395627      -3.834312141029139E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.0633911637624        32.0393882436011        26.4306306706521     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.75212085938212        7.39130387016916        8.59665710508343     
**************************************************
     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
--------------------------------------------------
  2.385378500418543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91683060559631      -4.757818691041950E-003 -2.679955612250389E-002
  2.919734340664088E-002   7.82902478491197      -8.310811056762190E-003
 -2.343088529247905E-002 -2.419633664158390E-002   7.85442803893211     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.159627836524802       0.162847982875283       6.393184176739251E-003
   4.12980610069443       0.101135339795092       5.372045793640726E-002
  0.203778041043058        4.07420857546495        7.84547633049422     
   7.87791926243400        7.64021596078822        3.92533777207829     
   4.06602590934485        4.11089909038861      -9.179478646207615E-003
   3.82301457261139        7.73753679491155        3.95625415246059     
   7.77403337320870        3.78445246124088        3.96584095984523     
   3.87423096752149        3.73586934430406        3.92766008152940     
   1.95790294675773        2.00088621341027        1.94645374492318     
   5.96575397630787        1.94453956847605        1.91302007048514     
   2.01330861767959        5.86409090513817        1.97599509224481     
   5.97830193055298        5.86793495564566        1.96306762981957     
   2.04630831463463        1.99766299685489        5.93354558436483     
   5.94150350073285        1.92918522789410        5.86345850888080     
   2.02065412797309        5.86762994813262        5.92357359638137     
   5.95112496866839        5.91014683765800        5.91231593208904     
   2.15661929542812        1.62506005647218        7.79449135565872     
   1.80476669769907        7.73876119147084        2.21604121090375     
  7.015092144223938E-002   2.22367234276228        1.80257751108701     
   5.55114400726665        2.27471266595317        7.78818334984532     
   6.31954013974010        7.81728127019779        1.73805532974842     
   3.94590661481316        1.69113401288541        2.22623560868172     
   1.58275969057763        6.10914084025955       7.292113642636887E-002
   2.35052586227246        3.98833313007621        1.70689824595759     
  3.377882948355083E-002   5.60675728018825        2.22648330446567     
   6.20834639136577        5.50391356019322        7.69924477423014     
   5.67316168303603        3.92633930867136        2.20837101992451     
   4.11063935095675        6.20621499109646        1.67115506877072     
   1.82159398933162        2.38007877679932        3.97459994232922     
   1.71992422372535        7.78123928461436        5.60038798040133     
  1.501152483291768E-003   2.18001349654135        6.28511645633157     
   6.23864616756794        1.69507731602297        4.05126149778204     
   6.12776336429865      -1.805903287625784E-002   6.34231712679619     
   4.02282993895918        1.69360231448810        5.56827918772076     
   2.29165656488041        5.70347356818367        3.94900317195856     
   2.30453425159098        3.95121688380245        6.16597650006735     
   7.86877112470293        5.60756320979800        5.54820825810945     
   5.70398568887541        6.22787686640226        4.10449212726392     
   5.69947659544739        3.90969755003501        5.56275522620497     
   4.08267165418365        6.15355524469454        6.24104763290698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.124750329713     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.481092424702125       0.191746310464757       0.296065792402929     
  0.186585363542183       0.573555692475351       4.721798765520657E-002
 -0.842314111898572      -0.515052146211402       0.294620992982103     
 -0.186679810604764      -0.106350179383248      -0.401083744230607     
  0.952241540072087      -8.694692934036057E-002  0.210923839980791     
  0.138343884234007      -0.155547960995576      -0.415267208950994     
 -0.224943120435816       0.159554537572402      -0.339927745008824     
  0.265033825025718       0.385417521072464      -0.280828547927292     
  0.961321886501731      -0.456630246682193       0.490654311481327     
 -0.107712316480848       0.376339581728442       0.456485514074985     
  0.270096636475898       0.245546531500300       0.545208184264243     
  0.623534120173766      -3.444952608866200E-002  0.107637236225103     
 -0.661337218692634      -0.566113789930908      -0.644485305911699     
 -3.367759039339917E-002  0.544789777624898        1.46343215692457     
 -0.109685075962278       0.352124352382292      -0.370231294456485     
  0.219965834135427      -0.762193122987735      -0.107717224710916     
  0.452557422359253      -8.397204546390028E-004  0.483614179386809     
 -0.300009119308493       0.687286593260100       0.318929737772176     
 -0.412607810453987       0.197460400360621      -0.442144073197133     
  0.161509150574385      -0.581847219772713      -0.390323814547915     
  3.894657094527889E-003  0.148736113907116      -0.355217951118134     
 -0.132961158345473      -7.762495263165262E-002  0.106289712441028     
  0.771745123354860      -0.217333636177564      -0.881246098192274     
 -0.188365093680994       9.085309229901235E-002 -0.302479208681362     
 -0.742634266077596      -0.354327884757364       0.534792582598676     
  0.282112065308235      -0.252103551188393       0.988421838620816     
  6.808452281814821E-002 -5.525315455399401E-002  0.367068966730950     
 -0.761964889369973      -0.228510901429176      -5.120708541455821E-002
 -0.240301611280771      -0.437718772262560       0.332420264243593     
  0.308153413313459       0.374894842269162       0.157570131094681     
 -0.210400585582316       0.178638232827543      -0.484215449958999     
  0.560719685113272      -0.230453404200275      -0.684351913451025     
  0.407939757384324       0.426948142769821      -0.301563290542428     
 -0.457262786091726       5.544177969077616E-002  0.122495261091387     
  0.475915011072927      -0.432738736635374      -0.176384825251546     
 -0.250288646235131       0.179554629792552       0.261663680164221     
  8.834187626834399E-002  9.893122698271931E-002  0.174194917517907     
 -2.371021950982182E-003  0.394725266031680       -1.02931173595877     
  1.094397480460702E-003 -7.795350766356731E-003 -0.208214824266238     
 -0.887472990635874      -0.108923986020937       0.105496109281651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1086148929085        32.3786855646667        28.6546486912740     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.38816132018435        6.28431509681726        8.30366714616430     
**************************************************
     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
--------------------------------------------------
  2.385378500418543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92177148708907      -6.273680467200481E-003 -2.100362052392685E-002
  2.918182528915841E-002   7.83070422789337      -9.829020065839529E-004
 -2.343252653047168E-002 -2.419803149632406E-002   7.85497820959555     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.155649741256203       0.163365718771847       2.059309197418807E-003
   4.13158014023781       0.101288613438697       5.693933331257454E-002
  0.204983258493575        4.07284766025418        7.84849109417454     
   7.88437155293295        7.64622425716838        3.93584757205564     
   4.06951970927785        4.10777001967146      -7.309023304112180E-004
   3.83060460982589        7.73644647131196        3.95915972427523     
   7.78064072947518        3.78483224343576        3.97612683334785     
   3.87872819083981        3.73777621135222        3.93416678604226     
   1.95901524854640        1.99704626924392        1.95993923165142     
   5.96238088371070        1.93098042062655        1.91351900913290     
   2.00831997833597        5.86432310696674        1.98347044090014     
   5.98144079451545        5.86315589060338        1.96874704028140     
   2.04810007825808        2.00495792097987        5.93905076508057     
   5.94584323397941        1.92198758516985        5.86765786861864     
   2.02605538198145        5.86606834813764        5.91982040032756     
   5.95219985860965        5.90969333731137        5.92845064339011     
   2.15179085317098        1.60786051406738        7.79148636411943     
   1.78736643690502        7.72941419122727        2.22294627100110     
  5.980211333639653E-002   2.22462078157505        1.80853767039120     
   5.55299821975430        2.29708174151838        7.79523865031951     
   6.28527572162142      -5.643194537618712E-003   1.75808875603393     
   3.95170366777648        1.67789737844216        2.21471593692630     
   1.56531093911201        6.11475278069346       8.533196497774168E-002
   2.35856518229787        3.97761885142202        1.72072342228445     
   7.93484613588892        5.57817746462056        2.23472556094515     
   6.22507837170606        5.50603136820335        7.70455008149717     
   5.67490107461112        3.91731409022135        2.22571531972121     
   4.14979632212678        6.21341999015457        1.66452894926474     
   1.84381905903135        2.40609239125554        3.95834158229418     
   1.72930788177492        7.78964467260406        5.65626022521483     
  3.030214847751617E-002   2.16852427251086        6.28040745125432     
   6.24526442866673        1.70731104358559        4.08083656707214     
   6.14057816203033       1.106892424100175E-002   6.35921840842746     
   4.03029684919288        1.70491399176862        5.57832667361083     
   2.29320783229935        5.69402637045373        3.98446536019049     
   2.27688597579823        3.98175698859575        6.17837389476540     
   7.86025653186544        5.56858266367618        5.55607781872073     
   5.71058850873806        6.23134944313356        4.10523349690493     
   5.70286786192773        3.90315707242328        5.57405608276833     
   4.09899967947350        6.15804562313612        6.23530922709077     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.997250655171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357386786523662       0.245418751216435       0.317600167758050     
  0.122630501617091       0.634967684176988      -8.437073521713083E-002
 -0.834393292477178      -0.550426663542151       0.260274190272905     
 -0.210868201709766      -0.210073995781731      -0.279359715648956     
  0.901248742898403      -6.568576417914244E-002  0.158320201966732     
  0.168102864264948      -0.141507017032366      -0.276121588338896     
 -0.267222849819414       0.127416594036510      -0.361043402912750     
  0.355493965319572       0.404227279863742      -0.252485087357799     
  0.829033037619026      -0.435867307186204       0.259866463099446     
 -1.744107258131476E-002  0.612495183168804       0.513688410143745     
  0.274576330374177       3.748584491437979E-003  0.581002168548307     
  0.861179704919964      -9.349091611999637E-002  0.208252305668068     
 -0.615455011662056      -0.557588009344698      -0.655711101933152     
 -1.067393909302564E-002  0.852931395357186        1.78412984398104     
 -0.299574158936998       0.609409641866955      -4.253842100224982E-002
  0.394715153875925      -0.738375634269390      -0.417539949192049     
  0.535330531056143       0.140578642580531       0.698922034796460     
 -0.211488742897386       0.780387128218019       0.433775998355415     
 -0.328971970355583       0.118663913209974      -0.413385215037251     
  0.229326743846273      -0.684631140779250      -0.437036846620530     
  0.101389933835952       1.880610288580005E-002 -0.332654287387210     
 -0.122270787113755      -0.123144185118418       0.170456573992287     
  0.855509374773445      -0.308946174399772      -0.998976233263303     
 -0.167389910034198       0.306112164051342      -0.381307897316292     
 -0.704747518399525      -0.204877117651086       0.438509896683941     
  0.224600023808698      -0.209397887555758        1.13768521090809     
 -1.315952559042764E-002 -2.653346911708265E-002  0.297703547894225     
  -1.10903089141680      -0.277301281466390       1.728312606463557E-002
 -0.276459133939248      -0.625442135529380       0.560081332719242     
  0.216362066638515       8.866882734092832E-002 -0.248633005995600     
 -0.381010431082117       0.249331605958625      -0.488779869409528     
  0.591084622071504      -0.415340095634875       -1.06726151656464     
  0.311479823451343       0.104377885688052      -0.393558867795783     
 -0.645075221992760      -1.789750748890543E-002  5.333093296168268E-002
  0.504554524989263      -0.254403642858057      -0.483037133763814     
 -3.957102389366706E-002 -0.154919940156103       0.332553337720284     
  0.177316797545732       0.426580072554661       0.220101099492419     
 -1.347079436777927E-002  0.469276040086102      -0.857705219610867     
 -4.144204758706128E-002 -3.315850226101012E-002 -0.186755799278207     
  -1.00255880131900      -7.489953987712099E-002  0.222014517710329     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8482373679853        33.3743672473636        29.5363370532824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.71080936409893        5.21238549606148        7.48888001876207     
**************************************************
     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
--------------------------------------------------
  2.385378500418543E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92787078651695      -8.017152484284078E-003 -1.517548494559032E-002
  2.916702053210026E-002   7.83293165290435       6.792076248787599E-003
 -2.343625198489661E-002 -2.420187865570662E-002   7.85622704477411     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127929461007529       0.140024355995158        7.85453925961853     
   4.13388777593095       0.102753132754295       6.008341080279046E-002
  0.204858990201793        4.07055215437803        7.85287778032176     
   7.89154836894325        7.65246675185131        3.94620448938854     
   4.07454341834699        4.10461231898252       8.068520387319542E-003
   3.83877045960497        7.73547513683246        3.96310982276087     
   7.78777216504403        3.78477231456779        3.98651078035375     
   3.88400111379608        3.73984948073271        3.94121014022134     
   1.96486475781077        1.99080152586385        1.97456169434854     
   5.95981760936024        1.92020351047461        1.91671306723978     
   2.00469098342175        5.86608677803393        1.99296350587519     
   5.98734962851753        5.85889644795011        1.97483786138826     
   2.04782662610421        2.00998746188130        5.94200314107355     
   5.95088656114664        1.91841637532718        5.87949575784552     
   2.03034191493037        5.86690496695804        5.91749149868274     
   5.95552572131597        5.90634102631072        5.94377454803228     
   2.15568954205427        1.59288344160919        7.80295563081944     
   1.76662988819533        7.73190571615143        2.23606783885202     
  4.318441396411081E-002   2.22708720261576        1.80885143123213     
   5.56263646100303        2.30819488066726        7.79723143085654     
   6.28124107323638       7.374394689226581E-004   1.76638538641039     
   3.95576785893742        1.66240664211649        2.20487452298410     
   1.56196596117777        6.11659262842398       8.443149717445229E-002
   2.36399098578043        3.96989102174158        1.72931368505884     
   7.91127243326251        5.55151681349892        2.27645115457836     
   6.24380884384355        5.50521043166241        7.72076845311075     
   5.67799571939564        3.90992603352493        2.24768268063767     
   4.17400845092076        6.21554474249467        1.65908706268234     
   1.86262228005968        2.42519529477107        3.94809252159364     
   1.74346809651487        7.80012750064136        5.70984217011114     
  5.257509083918980E-002   2.16085217276006        6.26938134709302     
   6.26083120742468        1.71468630870681        4.09777019900202     
   6.15793208458657       4.196577435616189E-002   6.37275986311864     
   4.02733713698798        1.71381891681121        5.58713400765447     
   2.30237737626607        5.68035735508658        4.01222477226456     
   2.24812901077638        4.00995068362098        6.19746922347181     
   7.85354793952248        5.53497446536319        5.56968616049602     
   5.72009854237078        6.24195331796204        4.09953024470565     
   5.70734873373225        3.89737213047423        5.58556326565495     
   4.10154593060769        6.16253538429816        6.23301217076913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.958149515260     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.200581366967620       0.285769819093359       0.338698197738425     
  5.106523868255412E-002  0.652763441872263      -0.235322223570500     
 -0.765587366679422      -0.594266985142273       0.226213629074080     
 -0.272455221466154      -0.233602980574014      -0.138886855487516     
  0.801521331392454      -3.717142618344285E-002  9.311104044712443E-002
  0.201365890190416      -0.118868340909998      -0.127321107983699     
 -0.305014638172906       1.096229571180075E-002 -0.354169675932312     
  0.435916992790825       0.402760578680612      -0.210566645052546     
  0.572835798961353      -0.354667368273869       3.143091164877698E-002
  8.020342871259237E-002  0.800766449952541       0.558479310569486     
  0.203493631509165      -0.161246580511650       0.503710089076375     
  0.895525680004122      -0.124211258857739       0.294643266751054     
 -0.541590950094723      -0.541487827707450      -0.514078593180653     
 -7.851295903027668E-003   1.06920655290891        1.72472572528611     
 -0.449061476976834       0.841271432233904       0.287546434003360     
  0.449692085596996      -0.656736641969478      -0.645672022015837     
  0.531128753900982       0.284999212769196       0.736131006051461     
 -0.126522267259512       0.691672440124587       0.498899452467106     
 -0.128823814851301       4.449430807627792E-002 -0.377989628920453     
  0.226535151499200      -0.687384819874856      -0.380316189275347     
  0.176932483115294      -0.129236480473853      -0.327511230549790     
 -5.821475168990670E-002 -0.126512537731524       0.232628297074700     
  0.827696480749208      -0.325962283077592      -0.797030209621036     
 -0.161487261024760       0.449939244989569      -0.412628084567734     
 -0.388738273198782       1.951606469773433E-002  0.248261999862319     
  0.108151857467577      -0.117578060412078        1.11239584431632     
 -0.122149027113409      -2.872830346407324E-002  0.197114138231534     
  -1.30879631423248      -0.319714274611688       8.959677138002609E-002
 -0.320822869419315      -0.748422000742752       0.662470927901470     
  0.100330845152163      -0.187381785633351      -0.649081274731812     
 -0.447246616059226       0.304043935539465      -0.423820296334192     
  0.521685998344894      -0.523275307202988       -1.13957484040841     
  0.177478692199426      -0.261548802628905      -0.453637057012715     
 -0.659127061503001      -5.326322359150926E-002  9.576723954417799E-003
  0.470270541641233      -6.486186904324429E-002 -0.799814392965688     
  0.176043552717850      -0.535077516381428       0.354818012905420     
  0.257992694999204       0.720541750817023       0.245540666151312     
 -3.460807191792497E-002  0.480236622151676      -0.571660800425549     
 -0.106404681418549      -7.068282482849825E-002 -0.164412425650830     
 -0.867356846670388      -6.624199336427899E-002  0.289735549403746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0810823457277        34.8791916939369        28.1356538810026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.79195827750314        4.10701335183787        6.30388496406363     
**************************************************
     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
--------------------------------------------------
  2.342614378788902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03511549699321      -1.025843728741744E-002  5.985149189563137E-002
  2.920633981279002E-002   7.90831671571292       8.808720179540783E-002
 -2.359312580890014E-002 -2.436387730874517E-002   7.90881379711321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.855187004552848E-002  0.169748976393268        7.90897535821554     
   4.19327242982340       0.152873059525634       5.888361947898139E-002
  0.204755675356452        4.03515987879686       6.604050436767013E-002
   7.96176599724680        7.76826368371556        4.11126396166109     
   4.16522849533701        4.11178730914881       0.119589443372417     
   3.94425047479492        7.77705303712562        4.05549862994566     
   7.89125696438632        3.77240635934041        4.09758826187299     
   3.95409789675249        3.80518078566820        4.03595293805396     
   2.03894996758843        1.97432800008857        2.06074255047109     
   6.10290885469581        1.96008019433762        2.10628695297635     
   2.03907860927930        5.91032212078623        2.09288246534050     
   6.02161948654678        5.92561887752209        2.13088743873261     
   2.00057009215263        1.93412783417817        5.98760112345878     
   6.05030283158561        1.97372109980206        6.03770965069743     
   2.03371909543756        5.93458475732729        6.06519314304543     
   6.06059941270323        5.92531623982033        6.04939836829621     
   2.31436606653840        1.59529373481251       8.328535327876162E-002
   1.80661568056292       1.192005130686549E-002   2.33730012584470     
   7.94836587198935        2.25377375411048        1.67034116307950     
   5.65955078260043        2.24085731283690       0.250468337710843     
   6.32944747551266       2.186665319022281E-002   1.54460785546182     
   4.18620950009507        1.62684219607120        2.43867439478633     
   1.70865289378075        6.29602530890305       0.249455868296466     
   2.20009595483774        3.84667398018376        1.75422738439645     
  0.138069235342864        5.73159751505839        2.40725988279965     
   6.29267876721577        5.44649385802668       0.279428707115701     
   5.77637530408922        3.89336130209827        2.51753198887292     
   4.03486738263020        6.12503551061434        1.81068966617314     
   1.65075984884929        2.29523201113406        3.90935020710539     
   1.72376945980090       0.115029798463582        5.50860210172812     
  4.039020143531576E-002   2.29718514394117        6.30256734825400     
   6.41323121261483        1.74812650821906        3.94854967345378     
   6.26735089169417      -9.712941423744488E-003   6.29336489176985     
   4.01892093846342        1.69746477415001        5.68696687414460     
   2.48519428844507        5.69775661648399        4.03063454338724     
   2.33398825071234        3.84907523698458        6.34221804549359     
  7.842480865231415E-002   5.79154655942192        5.68682930724779     
   5.83830310928992        6.31125587577994        3.90921492118922     
   5.80152836376450        3.97512381387110        5.70179724302185     
   4.07022948708101        6.09426078801189        6.39773666863541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.963009858293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.138210356524924      -0.144814732630937       0.135367812293436     
  0.141452418593538      -0.327257091177886       9.853662818173371E-002
  1.977374020461909E-002  0.549958259692973       0.203325183288715     
  0.615767352127591      -0.399097036333310      -0.318084120687423     
 -6.719377427053976E-002  2.098224161834177E-002 -0.109501528041899     
 -0.601992190797719       5.174596401132451E-002  0.365520438146091     
 -2.394195964011901E-002  0.946950783764693      -0.225064648004083     
 -0.185566258385141      -0.273980157549659       0.447398207604478     
 -5.766742979524830E-002 -0.906530104539854      -0.508573980230033     
  -1.00382751438369       8.906846681074046E-002  -1.00292973029557     
  0.129963604286377       0.454154377852275       0.484943832893510     
  0.788312025137687      -0.412050698237088       -1.22551901312637     
  0.712584151019252       0.719411887210505      -0.294258522509027     
 -0.459936677567228       0.129298345606962      -2.261930517252387E-003
  0.356973986790175       3.208199160084596E-003 -0.239788731954445     
  6.530719935580070E-002 -3.948188988051882E-002  0.293050416325750     
 -0.212281482025416      -7.786919874172957E-002  0.294287930611823     
 -4.815201795960988E-002  0.293658879767559       0.181932389623252     
  0.249438035489339      -0.251691001916512       0.339383848429544     
 -0.175866765725045       0.163643968491548      -0.504355071450969     
 -0.213130093039914      -0.168799969997478       0.795164588123864     
 -0.363989120340884       0.372202762524038      -0.207364552744893     
  4.249251562706649E-002 -0.589594908392627      -0.741986992524848     
  0.574027757007187       0.981548940424632      -0.257957024987344     
 -0.679597418058657      -0.337110753749198       0.262125181196989     
  0.120371459347116       9.377839747030330E-002 -0.192648433782440     
  0.273313738875564       0.215698896074738      -0.161123155481804     
 -8.027138758771228E-002  3.148210385604680E-002 -0.277360269582223     
  0.368841517691284       0.254886313622634       0.588225381112882     
  0.140419973536739      -0.707431645284090       0.712620159708666     
 -0.454048495567437      -0.327945361576786      -0.132192566188842     
  0.564475581459548      -0.466190768466649       0.289587507810417     
  0.113024235710323       7.177465377031807E-002  2.157405871120540E-002
  0.124035352235124      -2.241596514608675E-002 -7.743220786461180E-003
 -4.741798749623671E-002 -0.177172224299668      -0.445771424447872     
 -0.272316266593357       0.296001253001768      -2.955720239306598E-003
 -0.485012059150507      -0.479508844142104       0.174219571440083     
 -3.361763261530710E-002  0.330592643872355        1.14539467333315     
  0.119128188833189      -0.362533681884254       3.385951490375020E-002
 -0.201433498641358       0.415947164855281       9.471372395103895E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6700956248206       -16.3522975158327       -10.8811298761433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.27760636769815       -12.2920246126008       -6.55248999161644     
**************************************************
     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
--------------------------------------------------
  2.342614378788902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03959581037624      -1.036461863296441E-002  6.203064796405516E-002
  2.920524682551318E-002   7.91151885656264       9.247022003933753E-002
 -2.359989969604787E-002 -2.437087248847844E-002   7.91108451836472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.878948006002099E-002  0.171600438018813        7.91348674812942     
   4.19719727906834       0.151298372675589       5.536228964016283E-002
  0.205866709095822        4.03424034598272       7.106417810826655E-002
   7.96384177715235        7.76993971105948        4.12014047515494     
   4.16683187940627        4.11313759192208       0.125230738571259     
   3.94585909013086        7.77759134619878        4.06420286761137     
   7.89829937879180        3.77258653963338        4.09993555929950     
   3.95290894545503        3.80658205286229        4.04150851014427     
   2.03495209841914        1.96937700356068        2.05156988115030     
   6.11167953415990        1.95736893253478        2.10488932904505     
   2.04693511167963        5.91902838184387        2.10077442639346     
   6.02108890434620        5.93072396440007        2.12827882067927     
   2.01037155668483        1.93169483960560        5.98591738897787     
   6.04650113911997        1.96280498813022        6.03390542661061     
   2.04204356918886        5.93014354740113        6.07417989343850     
   6.06857877175125        5.93559267818514        6.05632542441083     
   2.30819002044597        1.56670334118627       7.441803502668039E-002
   1.84717575388373       2.560397791592323E-002   2.31857717947643     
   7.95525105706579        2.23963990893929        1.69458722351479     
   5.63741508984545        2.26111527369531       0.264294608998592     
   6.31671287905017       2.567293341445539E-002   1.55768404930974     
   4.18344383072010        1.64576353742754        2.46472936836333     
   1.70205847994284        6.30693814078854       0.262261711469012     
   2.20663040136296        3.85391598927621        1.75938869808300     
  0.152117403427737        5.74623568987143        2.39673060339368     
   6.28859309280235        5.42573164461174       0.286874797377180     
   5.81715700977778        3.91297304831247        2.52491809283153     
   4.02354569032336        6.13497075696662        1.82548419529016     
   1.62982242945830        2.31060936042507        3.89840246633218     
   1.71866326916140       0.122358548495623        5.51012607007923     
  2.420166690441734E-002   2.28826214459931        6.32348419381936     
   6.42877818363973        1.76427779680583        3.93492423886754     
   6.26408339021365      -1.377056866806033E-002   6.27922039134992     
   4.03878071716830        1.67929590991369        5.69001136045611     
   2.48489601096255        5.69588705355975        4.02470075065405     
   2.34163677454609        3.85311679052616        6.32554747196615     
  7.264392809874069E-002   5.78365362021395        5.69190349415540     
   5.84728254846026        6.29221948499784        3.90656461610951     
   5.82991020491242        3.98857545598071        5.71747977785954     
   4.05671686780945        6.08828427870095        6.41051344844388     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.916174504928     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.183237133335989      -0.169633799655862       0.114738952131755     
  3.826520170084838E-002 -0.346306744151738       0.184006296652090     
 -6.234858036811057E-002  0.553758851954620       0.202797007579140     
  0.653100199284816      -0.387211527510040      -0.377881286769841     
 -6.343999192525020E-002  6.898512059971290E-002 -9.393180130569564E-002
 -0.532698865665950       2.128872184642141E-002  0.228536430422412     
 -0.148777892379309        1.09506785892707      -0.199828181640346     
  2.383174731430027E-003 -0.268964370959291       0.331432355198816     
  6.631061626453871E-002 -0.708899917068752      -0.384098771913762     
  -1.19191350071912       0.316489611412423      -0.880568590685312     
  5.259930820710240E-002  0.428891699430198       0.371588645079549     
  0.814259288308374      -0.530596286687411       -1.14052361917051     
  0.494858556202548       0.773444445460528      -0.287844891847131     
 -0.322106530072075       0.377359250568949       2.387271260382582E-002
  0.175857786259610       4.113823510665440E-002 -0.268308031167572     
  1.402414656841006E-002 -0.287061270181858       0.257006679146032     
 -0.205528143316289       0.107292769168679       0.317312629410909     
 -0.236645174056398       0.141407110448455       0.379352769505761     
  0.319900846260367      -0.225251777033916       5.983014082800069E-002
 -4.149933847383527E-002 -4.102544725559888E-002 -0.527401023535975     
 -0.147052854453602      -0.210188374348164       0.638697062617847     
 -0.309507957414289       0.393366819441784      -0.232008778046005     
  7.917327742141202E-002 -0.637512178886584      -0.845841986605184     
  0.531575791370773       0.840708642742853      -0.346579225219118     
 -0.692468780960169      -0.260453817871021       0.327002035385273     
  0.120328860301313       0.278004593327986      -0.202480231651957     
  6.324967242494201E-002  7.130439949536742E-002 -0.122064567440985     
  7.769253242778992E-002 -3.653778053967168E-003 -0.361379574961830     
  0.558613172676762       5.086614464603752E-002  0.664951365729656     
  0.147401273723698      -0.809827706537566       0.622216126699174     
 -0.375695429669675      -0.343911944752071      -0.152160393934843     
  0.546724564269405      -0.624717080657128       0.508982694871202     
  0.165318580586668       7.741502443988688E-002  9.929619389197644E-002
  6.691409592435940E-002  6.651207645254419E-002 -1.845797404486873E-002
 -4.534716653940338E-002 -0.115958595841034      -0.338580019539692     
 -0.264168481666607       0.152534951965171       6.879954042951988E-002
 -0.344416260778238      -0.341604105230969       0.211362778060048     
 -9.553290384051615E-002  0.502588715997961        1.22669970013109     
 -8.496806433571674E-002 -0.529049467257860      -3.066945587244020E-002
 -1.288288762863009E-002  0.486325316048869      -2.396435313538393E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.9759760697374       -17.4428273992413       -10.7524700910347     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.35916863674617       -12.5077711251878       -6.58262174105013     
**************************************************
     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
--------------------------------------------------
  2.342614378788902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04395593753925      -9.672735550587846E-003  6.463641249047253E-002
  2.920784375526653E-002   7.91506420522088       9.604189155843683E-002
 -2.360473567942553E-002 -2.437586645607439E-002   7.91270562157762     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.123114325365009       0.197443288747928       5.230826886436399E-003
   4.20080126539987       0.149202006353465       5.164561631272796E-002
  0.206519047928125        4.03400884021698       7.560999521253368E-002
   7.96645147050666        7.77193081574835        4.12772162435670     
   4.16881474656736        4.11545282238301       0.131323478021211     
   3.94626959439940        7.77895974638708        4.07267968103700     
   7.90508588807428        3.77635636388077        4.10196955398663     
   3.95168578846521        3.80813606919627        4.04753859323687     
   2.03059438962570        1.96140416364953        2.04064534940321     
   6.11595019308897        1.95645777994722        2.09952448831910     
   2.05431124245477        5.93047967346568        2.10923450734498     
   6.02307146017476        5.93475841859479        2.12094704702330     
   2.02325784128026        1.93231488468478        5.98306632107974     
   6.04148331614753        1.95468253081472        6.03002905780535     
   2.05106863852105        5.92626948844128        6.08029159848169     
   6.07695515158259        5.94452032075211        6.06331572831659     
   2.29971746020057        1.53987163554090       7.143510738165552E-002
   1.88417324148979       4.409725963498693E-002   2.30569946592213     
   7.96608239916983        2.22299616622884        1.72078137954722     
   5.61461675743407        2.28189459673246       0.269306123492833     
   6.30210073412602       2.585059935852569E-002   1.58137387810562     
   4.17706359319419        1.66901496308749        2.48765924760520     
   1.69678766980762        6.30867252524784       0.262460652368203     
   2.21954852951034        3.87095179973243        1.75763595134719     
  0.155955761364167        5.75744886086361        2.39058956863111     
   6.28644172748588        5.41010176019032       0.295729622219339     
   5.85898569265541        3.93415371327916        2.53071490522644     
   4.01233176796216        6.14481575199521        1.83335244168469     
   1.61800849276535        2.32713749368990        3.89467662765957     
   1.71704470382536       0.121117236194855        5.52147984309486     
  4.138913850975756E-003   2.27471754322615        6.34035352890902     
   6.45272754370744        1.77319204189353        3.92712328338778     
   6.26355173303483      -1.374325702753055E-002   6.26534814299695     
   4.05680255525830        1.66242065384764        5.69193074260773     
   2.48400698245826        5.69304158305107        4.01188395134987     
   2.34588893653229        3.85742792861355        6.30798463363818     
  6.479634795417478E-002   5.77322522135368        5.69928664387145     
   5.85565145041474        6.28196758111285        3.91717910216885     
   5.85552809094597        3.99435523952098        5.73202957111410     
   4.04001561291054        6.08847285919495        6.41997333272057     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.921773230220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.201651483567972      -0.215636865578302       7.416814861561231E-002
 -5.589290834821387E-002 -0.372024266005846       0.248394653508008     
 -9.511676649509251E-002  0.532934663454784       0.197508170206663     
  0.633490659324482      -0.370000652286027      -0.387734854667093     
 -0.135194561508712       0.154889450088773      -8.808520586144285E-002
 -0.421331184119535      -7.023423418149144E-003  0.103291120822771     
 -0.249493020979770        1.18080485402454      -0.167380450491080     
  0.151032857008554      -0.259700221734245       0.200069119646453     
  0.192257752407241      -0.309501865139469      -0.199074308137575     
  -1.25006573993515       0.482414449661077      -0.606066431088939     
 -6.582868430261057E-002  0.339128464738695       0.137520884829080     
  0.802975968505229      -0.545279257492899      -0.705876833581194     
  0.235469406069200       0.712906376510627      -0.280603400875161     
 -0.146673519347863       0.553080581230716       3.166855606821178E-002
 -4.036949348809652E-002  8.713967621107112E-002 -0.278195424500814     
 -4.140498605267536E-002 -0.488131739764610       0.190742343791127     
 -0.178985093163266       0.283649187682582       0.259031817392349     
 -0.400275178469279      -0.134674564689339       0.509744704816702     
  0.334347910319311      -0.183914701552368      -0.231137633529782     
  0.118923233302732      -0.278446387249268      -0.475531456154030     
 -8.171292558779127E-002 -0.214828688365213       0.403487005716951     
 -0.225621278052690       0.400159586542913      -0.246357807982790     
  7.428916256573750E-002 -0.618879058798623      -0.807911228848260     
  0.430686945663930       0.563145895843744      -0.380034687308246     
 -0.611381269119288      -0.160094890564586       0.340449035935220     
  0.115730921102740       0.441262799589574      -0.300162081806348     
 -0.145840827117335      -7.281975146000977E-002 -0.100221803062770     
  0.262111990649703      -1.555819188048655E-002 -0.415356139291423     
  0.743046457895244      -0.135554153551702       0.667846412646066     
  0.155051034319630      -0.815609021600053       0.503601744539769     
 -0.255838371247040      -0.318857061259533      -0.128591948185951     
  0.428562532056338      -0.686521536581012       0.581351089222725     
  0.191888614934030       6.920252733111133E-002  0.207905597329557     
  1.942896053046971E-003  0.154035252444996      -1.860263814300554E-002
 -5.417023945070001E-002 -4.159680920459754E-002 -0.141927892213077     
 -0.233612038131840       3.695412663720898E-002  0.138695991800087     
 -0.160603400263599      -0.221519227599577       0.240208950081783     
 -0.153166388272151       0.572667816217023        1.04090501275632     
 -0.274546019988758      -0.617484392443935      -7.349907223725877E-002
  0.198115494533998       0.518020686174966      -5.297172423422561E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.3040135684860       -18.8792295123747       -13.1153918290596     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58984313520320       -12.5065999955797       -6.93257130846508     
**************************************************
     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
--------------------------------------------------
  2.342614378788902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04756056691454      -8.818641820331720E-003  6.692709687002600E-002
  2.921143665641241E-002   7.91817261202984       9.873051868859289E-002
 -2.360840226807940E-002 -2.437965282659553E-002   7.91393472395074     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124301843463375       0.198540333571804       8.258112734671006E-003
   4.20459997472963       0.146469144803043       4.763556057925568E-002
  0.206797960939209        4.03427363889923       7.964130947822239E-002
   7.96939360029113        7.77305099471327        4.13307968075708     
   4.16972049110716        4.11793834146523       0.136212707754768     
   3.94563027821957        7.78021758852033        4.08067262864016     
   7.91056332164779        3.78235318898803        4.10293194090001     
   3.94986235697176        3.80941975944311        4.05327725788222     
   2.02651666427991        1.95085100900228        2.02876307130303     
   6.11377643457194        1.95697922473519        2.09145297047859     
   2.06165773548366        5.94334590157861        2.11715514544403     
   6.02785405843106        5.93632923770065        2.11081357648648     
   2.03717675149330        1.93602031957936        5.97905054535897     
   6.03532807619173        1.94889009474840        6.02430170127192     
   2.05958184906312        5.92220235188389        6.08344071294667     
   6.08450018744236        5.95118883233729        6.07006178614841     
   2.28880622081435        1.51804041662011       7.461486388717260E-002
   1.91556418529703       6.312038997125445E-002   2.30019301020138     
   7.98018290285629        2.20436717853614        1.74324024485468     
   5.59112029645167        2.29893816510188       0.267763891710721     
   6.28521482644870       2.317085361340325E-002   1.61279111062256     
   4.16800421197788        1.69865546729380        2.50656798899157     
   1.69134236846727        6.29986796223882       0.251429197275595     
   2.23834162181751        3.89333846687845        1.74843650840504     
  0.152986974618082        5.76534316265294        2.38882177067003     
   6.28545950377832        5.40042803463952       0.303302706896185     
   5.89860868949782        3.95569595473308        2.53481504976842     
   4.00346056851014        6.15445498201572        1.83513709757643     
   1.61661867717973        2.34120841011316        3.89855357936938     
   1.71895523369125       0.107852420097555        5.53971005360858     
   8.02906597811927        2.24806668598325        6.42073456008027     
   6.48259048710205        1.77358637759777        3.92685570863645     
   6.26505390634606      -1.172303619094424E-002   6.25228375392244     
   4.07321517380296        1.64541703631672        5.69224053839387     
   2.48145067682643        5.68997516156502        3.99602370135639     
   2.34592134461883        3.86036401073844        6.29153198418732     
  5.805060236418636E-002   5.76058363705896        5.70900420625452     
   5.86288005274798        6.27963673075126        3.93720129168569     
   5.87571030678702        3.98922901671972        5.74353737763291     
   4.02313493093605        6.09563530441248        6.42721974505752     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.953976675009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.197386668184053      -0.265874554526084       5.610200722389219E-003
 -0.142476303724172      -0.387566350664567       0.280270872335059     
 -9.357143837025422E-002  0.495717149141884       0.174244737594567     
  0.581085140391489      -0.349201835398499      -0.345745143835277     
 -0.238528594678143       0.256157392856274      -8.714033202080985E-002
 -0.286643012610994      -1.752521665339652E-002 -2.267610890301632E-003
 -0.308696674018401        1.18566062550916      -0.118744100554054     
  0.258884194695039      -0.257206095469088       6.699951105607443E-002
  0.306326678884582       0.210223109772637       2.959115824924752E-002
  -1.14192399907899       0.585418471743987      -0.212858854023290     
 -0.211924397915703       0.197705117951024      -0.178246755397609     
  0.762287875284609      -0.474365527704264      -8.960531569800199E-002
 -3.937385257074917E-002  0.492613579838921      -0.269494960691222     
  6.118465569970070E-002  0.651640472859104       5.465723989940349E-002
 -0.266689742108541       0.150541337828433      -0.266077137368448     
 -8.135600834497095E-002 -0.650317810761979       0.104513461492542     
 -0.122217131463043       0.420237175294812       0.146602361813995     
 -0.522298242322217      -0.482033624354373       0.573998471621886     
  0.278055751697133      -0.137866119246511      -0.473471423586847     
  0.282291022177161      -0.507127143260896      -0.367196497755339     
 -2.218255039858327E-002 -0.200821306290828       0.130818693081330     
 -0.136200626148831       0.370687957696604      -0.238790748648596     
  4.856584735750204E-002 -0.543354133494556      -0.637704634710641     
  0.281882444879613       0.236583560504600      -0.349645167961001     
 -0.469878396646233      -5.635933757382956E-002  0.306967520514226     
  0.111708418201262       0.558649837269797      -0.439790099960973     
 -0.328401063896804      -0.216178998822164      -9.554684112850162E-002
  0.426799513406760      -1.388126590994575E-002 -0.436582222524795     
  0.875384813967402      -0.266940387640032       0.583589505880329     
  0.170946123975356      -0.679578210177354       0.386131230250368     
 -0.121947017216325      -0.254515727834191      -7.594382241669217E-002
  0.233943291192156      -0.649682056819081       0.464024070836373     
  0.198831563078267       5.698454415533835E-002  0.336470617210745     
 -7.419043717167426E-002  0.239604117065567      -1.177396841816577E-002
 -5.202606829189341E-002  1.964088765486546E-002  9.052446277292683E-002
 -0.174799038331592      -1.996595397054218E-002  0.195519273921571     
  1.596422522720263E-002 -0.141112140311007       0.249711800918552     
 -0.204724237919960       0.555434040931788       0.698192871286758     
 -0.436101940299664      -0.603021371442572      -0.100556348359661     
  0.385786227533336       0.493314404291951      -8.459388313736720E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.5660529201298       -20.3279874915098       -16.8937960334623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.87607945085259       -12.2645070314609       -7.48487357233431     
**************************************************
     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
--------------------------------------------------
  2.342614378788902E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05082073200920      -8.553940334228179E-003  6.994489187071860E-002
  2.921649745048718E-002   7.92065102491983       0.100135223238136     
 -2.361136405195843E-002 -2.438271136744236E-002   7.91492756387450     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125625168114768       0.199462800209110       1.152626210498296E-002
   4.20763874482185       0.142777136696828       4.421197565674257E-002
  0.206669514282843        4.03500389213449       8.298233739293277E-002
   7.97301622774584        7.77288399729883        4.13681032260608     
   4.16976748617802        4.12067786101462       0.140212950974419     
   3.94447719949234        7.78029318939832        4.08846105919545     
   7.91547557426918        3.78967254341771        4.10339478074638     
   3.94783556006686        3.80920980462986        4.05831959557808     
   2.02279316232295        1.93946449902903        2.01672853408109     
   6.10710788721278        1.95880766083692        2.08287753441646     
   2.06875653410133        5.95560210270310        2.12275584388458     
   6.03608688538546        5.93477333410533        2.10003423996149     
   2.05070660589157        1.94114630918337        5.97401397356559     
   6.02934900722590        1.94597362590946        6.01837200019003     
   2.06701023912619        5.91827589716329        6.08457910097776     
   6.09156871128689        5.95458593671865        6.07686363507446     
   2.27737602963169        1.50418942006474       8.242136488310071E-002
   1.94038211662049       7.828304641424681E-002   2.30360067520885     
   7.99808235355060        2.18364826000607        1.75849242756956     
   5.57073485688441        2.30656950829798       0.259719935857064     
   6.26666711824505       1.715100135028075E-002   1.64846487250425     
   4.15813481831960        1.73474750652665        2.52332436703848     
   1.68623368594174        6.28304732846028       0.231392007679096     
   2.26282093452882        3.91565228934691        1.73379927113757     
  0.145782353024902        5.77250922845041        2.39035233038703     
   6.28422214765553        5.39806484511475       0.306954783183791     
   5.93403735017977        3.97500140649341        2.53751867770774     
   3.99802073044668        6.16430749365956        1.83274123158376     
   1.62813461270328        2.35208128048628        3.90789381121230     
   1.72398715921271       8.306094471744879E-002   5.56349699222930     
   8.00777282056275        2.22643804963160        6.43515619676560     
   6.51494678374765        1.76389110888831        3.93535350850444     
   6.27124006312065      -1.028386490351507E-002   6.24295025566333     
   4.08672221953107        1.63030499909141        5.69272712163508     
   2.47707754175140        5.68652588189323        3.98015277845629     
   2.34524314722401        3.86219934126601        6.27550523603109     
  5.658570314615860E-002   5.74527885623968        5.71892707760767     
   5.86905094182265        6.28487761533595        3.96360840413042     
   5.89031171644883        3.97421160597897        5.75323436875003     
   4.00959331761003        6.10736927553727        6.43245692709474     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.982149581992     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.159968018744151      -0.313250672450714      -9.536100014891329E-002
 -0.193676709299940      -0.389740226191205       0.276674375825204     
 -7.108804942639828E-002  0.449361946245329       0.115259892767888     
  0.518659615682783      -0.338785604913798      -0.255138985779737     
 -0.327879420273189       0.332685531168217      -0.108823546922357     
 -0.147478765954287      -7.468214914371993E-003 -8.344714716800831E-002
 -0.312604509166923        1.10020461017727      -4.493748122979888E-002
  0.314751017673554      -0.254945022880581      -3.707973120376493E-002
  0.413454378189602       0.715981144543111       0.275527380842744     
 -0.927899363144189       0.600117806762236       0.192284190837601     
 -0.339836806057070       5.169676578294373E-002 -0.494534889190565     
  0.684247084733071      -0.319361477366730       0.542405797563615     
 -0.278389109684684       0.181692033128450      -0.248801057492386     
  0.272010684010050       0.635621284540896       8.954100926625996E-002
 -0.458984452510006       0.209039513419427      -0.247385167895688     
 -9.638349377808028E-002 -0.749754145174237       1.998239077817409E-002
 -4.514056037496381E-002  0.495400217918764       1.554021726669912E-002
 -0.596098510765122      -0.815474056913182       0.569739901001035     
  0.163446809017265      -8.078006671554963E-002 -0.621383406061880     
  0.409833356264630      -0.667022425241685      -0.205074901076083     
  2.890641645417076E-002 -0.168361199271692      -0.135811654495687     
 -4.962483651290775E-002  0.295936813265585      -0.229795323611635     
  1.344898478706206E-002 -0.438217795052767      -0.371302436881473     
  8.742493045108218E-002 -4.273950010764081E-002 -0.274792711363849     
 -0.305147148997800       1.637386432362259E-002  0.229268402340679     
  0.128354057668627       0.604437056449428      -0.579401853070409     
 -0.459136115608022      -0.345501049757912      -0.110878733197067     
  0.546138042434843      -1.593218346132411E-002 -0.429254825075371     
  0.898196003963629      -0.323599057991425       0.443422230528116     
  0.188357645692693      -0.430447750940883       0.267016764225772     
  4.348923699134671E-002 -0.143788752000192      -1.249966492740545E-002
  5.754348301742815E-003 -0.499517745097686       0.207176970299159     
  0.174602554236101       5.025974368152641E-002  0.464719346110466     
 -0.145594082271892       0.303265985288055      -8.891524762032386E-003
 -3.255436626460670E-002  5.981276044788641E-002  0.306119668866851     
 -0.111834377218803      -2.156345912879390E-002  0.253270953770767     
  0.132347072115658      -0.110019441205817       0.238935206482662     
 -0.243082625926713       0.461053948104082       0.318789622758624     
 -0.553507427076099      -0.495260981412213      -0.132468560913362     
  0.519226276128836       0.426221747560968      -0.116131761221730     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.0419881389277       -21.5353637798178       -21.0160395273554     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.97292581290031       -11.7017785549266       -8.22530545953778     
**************************************************
     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
--------------------------------------------------
  2.337916770648324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05367309058535      -8.623009258885699E-003  7.273635003122632E-002
  2.922670238222978E-002   7.92355558906832       0.100343222839333     
 -2.361444883007726E-002 -2.438589692057512E-002   7.91596163354150     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.126737795227008       0.199932799498579       1.480327950788356E-002
   4.21019853744752       0.137950001003463       4.046432573643950E-002
  0.207037789286343        4.03678333696215       8.594647589423936E-002
   7.97736215357801        7.77212017713904        4.13919434562108     
   4.16895361786982        4.12450347112121       0.143080044241461     
   3.94385566012334        7.78007649276436        4.09549940674023     
   7.91958172472181        3.79894624162104        4.10276273546730     
   3.94605153127654        3.80813980622445        4.06279227021679     
   2.01972730183424        1.93103415356680        2.00579007775554     
   6.09609242201041        1.96290393337759        2.07441073068740     
   2.07473800019457        5.96778381138814        2.12524265838061     
   6.04737559754786        5.93213997044542        2.09010409309887     
   2.06362486727419        1.94641322823402        5.96781353364444     
   6.02350110397614        1.94679957861576        6.01171856756511     
   2.07291641728696        5.91546476256636        6.08372926705227     
   6.09765251873522        5.95519737684334        6.08252270921390     
   2.26637485888750        1.49840701041554       9.411739344000944E-002
   1.95776941685346       8.431398401948342E-002   2.31600076341498     
   8.01975000799922        2.16124954084606        1.76181765343670     
   5.55697799944681        2.30498361372371       0.247871744010251     
   6.24748180276170       8.664311522489313E-003   1.68190537039938     
   4.14734712487435        1.77335687766561        2.53700495283818     
   1.68128142991006        6.25746453063408       0.207056372487352     
   2.28973958183467        3.93466681963636        1.71436658022057     
  0.136812603721459        5.77864402432437        2.39608813932780     
   6.28273602727812        5.40645126992812       0.303692268609906     
   5.96289897496076        3.99038640485810        2.53701882374499     
   3.99823991712497        6.17376293388073        1.82508249879796     
   1.65217957228034        2.35706938005923        3.92097640056791     
   1.73167767487726       4.965795226155318E-002   5.59102285886016     
   7.98640694525328        2.20066189523672        6.44977252931526     
   6.54661946326447        1.74804539780539        3.94850798307271     
   6.27973338826773      -9.029264113100097E-003   6.23811629240057     
   4.09677510986027        1.62110477791465        5.69354965187105     
   2.47203436327134        5.68598961855861        3.96592700765215     
   2.34431192448389        3.86471924054112        6.26023116377636     
  6.173986936641481E-002   5.72815244544759        5.73156264382507     
   5.87458905312311        6.29736707327040        3.99290991780490     
   5.89789478808803        3.95209336447744        5.75972178153808     
   4.00206279545995        6.12447437180972        6.43525625569994     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.003763846107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.917153739916458E-002 -0.350077084838766      -0.217000048893536     
 -0.203160186435920      -0.380189707649555       0.254659756795255     
 -4.343772830551901E-002  0.402195201705329       2.412148792124302E-002
  0.462279512746110      -0.332377232198616      -0.141800458497343     
 -0.369500615671959       0.372669224742007      -0.146515451836573     
 -3.115604709773677E-002  1.874488117394754E-002 -0.139075243812831     
 -0.256168890588477       0.928263399057162       4.296619369794321E-002
  0.312800910000298      -0.245267324393115      -0.115969136122029     
  0.508746921551713        1.04733854039136       0.520849845477966     
 -0.621398566971335       0.509422524103182       0.525885860596976     
 -0.400613498284639      -0.102997940679014      -0.750371529873048     
  0.571321073045250      -0.105978211223813        1.04484997346205     
 -0.479447825014299      -0.132494982845948      -0.186392437448570     
  0.479338442007145       0.494173163004099       0.157471630251936     
 -0.588895112928725       0.251858124988655      -0.221619064430330     
 -9.100199305538359E-002 -0.763677347617977      -3.316929424167077E-002
  4.528193068484127E-002  0.502318037909742      -0.132371052763900     
 -0.622227848768295      -0.999969560619831       0.496767096962691     
  1.636080895076277E-002 -1.193663104627554E-002 -0.634494890885484     
  0.453049597111304      -0.718471975325416      -6.715915411256433E-002
  6.936805094781281E-002 -0.136068977985490      -0.343670557207770     
  1.570403280719517E-002  0.192892600276987      -0.226324758358190     
 -2.815561026748134E-002 -0.307750297458118      -8.159818427835207E-002
 -0.125103717886867      -0.228960958571731      -0.154073159445656     
 -0.159553249317775       4.805695329335525E-002  0.129621914195308     
  0.166456845484413       0.568665482027289      -0.688479983111053     
 -0.520193631122034      -0.420929538160227      -0.129087470880580     
  0.582426930503807      -3.037119245656012E-002 -0.387393042943399     
  0.785564328778894      -0.281311119740165       0.275341868726966     
  0.200585226852454      -0.144224248095118       0.153225528663174     
  0.219421547280210       2.326404224234385E-003  2.786666134498551E-002
 -0.198106282581292      -0.271862055771744      -5.638145552711300E-002
  0.128590735244383       3.766519659328749E-002  0.560749000819666     
 -0.200445493219845       0.329334266268284      -1.848826861937519E-002
  5.544222832999656E-003  5.707597919939943E-002  0.481318235704636     
 -5.006324730321767E-002  2.248107309463440E-002  0.303195961499594     
  0.166556582894494      -0.124451348034942       0.185515848111690     
 -0.253650287261863       0.307791223411991       8.982622073117980E-003
 -0.606435203668760      -0.305665411475881      -0.176696081298311     
  0.562481560465285       0.318207820764936      -0.149938919927621     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.2071934064251       -23.0823972491682       -24.7562963154302     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.70485976141202       -10.8369671014233       -8.89066605693658     
**************************************************
     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
--------------------------------------------------
  2.337916770648324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05736967600062      -7.953767454365162E-003  7.742531322698851E-002
  2.925754479046897E-002   7.92892604005818       9.669848371997863E-002
 -2.360812080502652E-002 -2.437936216860366E-002   7.91384037278770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128810979661676       0.198137351997221       2.203263672223811E-002
   4.18925313583075       0.100455325776926        7.94525630554214     
  0.209194985063672        4.04307844189480       9.240760352586362E-002
   7.98850236351459        7.76665204535702        4.13549355115568     
   4.16099858580622        4.13615067656617       0.145059188988336     
   3.94066903950494        7.77853949501042        4.10569172592033     
   7.92630060850297        3.82948490443748        4.09393222351733     
   3.94350823184172        3.80295845054044        4.06728505468238     
   2.02061729465334        1.92834299704481        1.99019557311193     
   6.05650637958829        1.98159881048993        2.05994599014700     
   2.08282017026645        5.99184201726779        2.11141699195395     
   6.08516854508370        5.92466741569071        2.08254493492667     
   2.08263066067435        1.95477802075239        5.94539550920728     
   6.01425814312154        1.95615843074656        5.99175778057374     
   2.07428648707679        5.91071522476308        6.07424801483831     
   6.10791846517156        5.94112687220061        6.09010187365818     
   2.24539323107003        1.51588823402090       0.116981963293375     
   1.95794988187128       3.995019051223957E-002   2.38152531782993     
  2.016430697684978E-002   2.11405429775664        1.64072975588928     
   5.55252850514280        2.25656939088251       0.202271995554751     
   6.23294559595310        7.90152226522260        1.82789140219011     
   4.11236694449115        1.87913298620662        2.55509353517569     
   1.66282998788468        6.16778374913912       0.149608299026863     
   2.34904673666300        3.95798830485142        1.66020341405161     
  0.114903101174437        5.78975091239069        2.41583781682758     
   6.28832893232721        5.46586232904803       0.247192619270040     
   6.00190884238563        4.00510589250398        2.52107327351770     
   4.02614771429430        6.18789404962384        1.77695354162524     
   1.75631105265711        2.35011047964493        3.95283703282767     
   1.79487150725821        7.88972575564916        5.75484239543032     
   7.94148160455970        2.13420957132388        6.48275877797211     
   6.60257296677798        1.70422541272826        3.98047208991495     
   6.30084989380316      -2.594827535123945E-003   6.25721365083401     
   4.11548813337859        1.62665095111639        5.68851961477153     
   2.45883155500624        5.69234620481851        3.94867677189841     
   2.33917094596398        3.88549531986352        6.23132179721816     
  8.576742589047784E-002   5.67491569353122        5.76675792499313     
   5.87489425473530        6.33948751199890        4.05278543329700     
   5.87491656004895        3.87946971012389        5.75666611737040     
   4.01990595543709        6.17970466548625        6.42755836010582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.045179459332     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.187407281473090      -0.404625081076990      -0.477922155896799     
 -1.106536904514247E-002 -0.311142865826863       9.859979690095433E-002
 -2.014976009066974E-002  0.245171809486684      -0.269475719136640     
  0.386028217785721      -0.333949410984465       0.181344307356958     
 -0.114429764728277       0.289492480110064      -0.351258363452788     
  0.103417934165552       0.120088701274767      -0.146163904162279     
  1.166127660202626E-002  0.338108082521832       0.277807642488520     
  0.190764138113429      -0.115091210359132      -0.116711002658461     
  0.635841147627792       0.928147625261135       0.935636547736697     
  0.119289760133172      -2.180144442122848E-002  0.677818815884219     
 -0.192469118231608      -0.461657740498872      -0.831740895285137     
  0.167077996871968       0.389157721891924        1.07900838250880     
 -0.652235105743738      -0.533756751627552       0.178113737057565     
  0.830858078886888      -0.265680300922714       0.445687311824799     
 -0.425774143634930       0.201645675862345      -0.188425254907353     
 -0.100406952929718      -0.422854432832762       2.429918301060301E-003
  0.295396924283697       0.272611287459355      -0.288853626139716     
 -0.481868636448180      -0.447059555656469      -2.668046898152410E-002
 -0.291237015253675       0.203072909112802      -0.117558663507898     
  0.242948812941662      -0.350131515521119       0.235645340124647     
  0.179922203302875       8.933685861465294E-002 -0.472279275504629     
  0.109194557526154      -0.301096693935176      -0.351162066261813     
 -3.263177278545958E-002  9.541167674850531E-002  0.565408293462869     
 -0.670707908223193      -0.284533412148345       0.280220694987112     
  6.874575954031399E-002 -5.802533564888316E-002 -8.226269827510012E-002
  0.255812930191913       0.220737673645263      -0.316887788360915     
 -0.411847929141652      -0.344499801472208      -0.177427580821970     
  0.215298137463798      -0.156862181528332      -9.388321328203028E-002
  4.837306204841542E-003  2.067172873695860E-002 -0.224083616988971     
  9.129380808529305E-002  0.420556010516857      -0.122170501679839     
  0.587819165898900       0.451505677254204      -8.706701619042269E-002
 -0.494294886541479       0.349153824871695      -0.446857828917776     
  1.872978077394121E-002 -0.104221597053638       0.522042704857584     
 -0.268060184777167       0.242029252038744      -9.940794292902985E-002
  0.106793749539519      -6.049124663549659E-002  0.511229157080831     
  6.005733814999660E-002  0.121487073194046       0.385155428871574     
 -8.969962490958544E-002 -0.197389538302057      -0.153909220989163     
 -0.101782037148980      -0.180933597404546      -0.344230967210164     
 -0.427607497810580       0.456708663388978      -0.338774085191787     
  0.285074027024688      -7.528556499377492E-002 -0.248301181611284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.5187575807692       -24.7252048278544       -29.1629175034223     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.802434075023512       -8.08617475104460       -9.84524865848626     
**************************************************
     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
--------------------------------------------------
  2.337916770648324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05747082398253      -8.134950747993289E-003  7.838196930619203E-002
  2.926784690648804E-002   7.92993511583393       9.449699674540825E-002
 -2.359963623277261E-002 -2.437060041830139E-002   7.91099620103013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128819497696590       0.196963070111404       2.410541146913286E-002
   4.18880834224838       9.391041507143646E-002   7.93901567805269     
  0.210138987032248        4.04561657539557       9.348285591990657E-002
   7.99236649762260        7.76302856063503        4.13140948678434     
   4.15600249190876        4.14027461991114       0.143981874643974     
   3.93859639066646        7.77681077612421        4.10660771160098     
   7.92767845283612        3.84145104235292        4.08803884288695     
   3.94237179893979        3.80027014221024        4.06713924670170     
   2.02549827645960        1.93481342358333        1.99018962541802     
   6.04092207295837        1.98875580110265        2.05913488244185     
   2.08431541670117        5.99601617140741        2.09840625770934     
   6.09987513079151        5.92251683590560        2.08672927012317     
   2.08471092693495        1.95427092714599        5.93556383038566     
   6.01554682518738        1.95776375011762        5.98521051568263     
   2.07008430866214        5.90947517879623        6.06738223553117     
   6.11056721237976        5.93069805522830        6.09043923743611     
   2.24486411941654        1.53138313428713       0.116466661056756     
   1.94370732927569       6.519754361492448E-003   2.41301388927599     
  3.515716622809184E-002   2.09795564191616        1.61051111840449     
   5.55836665760531        2.22535789441727       0.181439488467537     
   6.22111027875760        7.88781394567498        1.82735035318051     
   4.09737358761970        1.91293063949634        2.55232350134013     
   1.65235771484775        6.13290139700194       0.138217986768545     
   2.35676455015805        3.95909560758332        1.64585931250533     
  0.108546419310124        5.79018865045131        2.42265620190327     
   6.29609629782852        5.49850448775377       0.210147069282069     
   6.00295771416552        4.00240794497635        2.51160218666905     
   4.04226568820433        6.19028396738229        1.75327181952477     
   1.79595739898117        2.34391195149211        3.96047389609779     
   1.81109992762002        7.86338638770329        5.77363650877719     
   7.93282001094973        2.11657098689890        6.49600675159587     
   6.61108484605511        1.69244582253714        3.98618022313839     
   6.30716668173123       1.201676793129015E-003   6.27498612475915     
   4.11991177521248        1.63597054591615        5.68316388732624     
   2.45525984391124        5.69580097627085        3.95508255472500     
   2.33668244018121        3.89967511343536        6.22880503817967     
  9.284235908443811E-002   5.65143569616683        5.77485875688574     
   5.87146720939243        6.35168789171488        4.06722376020445     
   5.85369286550129        3.85582795570330        5.74489739301703     
   4.03462825863253        6.20023734324803        6.41818154958958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.998475387059     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.316304808294546      -0.383169337571823      -0.525310696002369     
  0.111128822093310      -0.248233563814631       2.517492782750634E-002
 -3.370525517077932E-002  0.158595085291612      -0.357461671993507     
  0.345615767627437      -0.329084329248596       0.273349883613434     
  3.562041860297837E-002  0.202561931508704      -0.423573914346779     
  0.108243256513401       0.147485280140103      -9.737820858004481E-002
  7.530122667966097E-002  0.161971523453504       0.336036627933195     
  0.151095222313583      -3.558133434772288E-002 -5.411897832213564E-002
  0.601440088222480       0.695313502359240       0.906667662389604     
  0.320926330132587      -0.245535064077206       0.509521149242418     
 -7.526223896991466E-002 -0.605674078191794      -0.601582248726768     
  3.177362010764201E-003  0.515872272864377       0.756583907584727     
 -0.621986587532915      -0.521963842577087       0.380233990491545     
  0.851180475561005      -0.559422431172444       0.558781622573317     
 -0.250071808938784       0.123075883273957      -0.176447018950698     
 -0.126827584221968      -0.210886164422247       1.192407565853946E-002
  0.356578210705353       0.149664389087469      -0.203704262886256     
 -0.368714996864649      -3.585036581376659E-002 -0.275879985680100     
 -0.307515527710220       0.274837865282466       0.180988471065133     
  0.103802991540221      -8.349790303846361E-002  0.305613729957440     
  0.230836845891571       0.158473541060288      -0.371519821274081     
  0.111482858134016      -0.508748680505428      -0.422155838893837     
  4.243797579844355E-002  0.256236487895171       0.650592968115470     
 -0.765346162151221      -0.167732562439695       0.411055582515804     
  0.121475434375505      -0.125223617279981      -0.114018583734150     
  0.255744577702167       2.083872470221628E-002 -2.936466914129166E-002
 -0.312762321486265      -0.212293239059322      -0.192033045424950     
 -3.984616474545814E-002 -0.237548465162905       3.947603233617578E-002
 -0.309382149231187       0.103633520358220      -0.376473930554016     
 -3.263273439658758E-003  0.516281146670483      -0.200005743175421     
  0.659616634493603       0.580392109126824      -0.227418869086307     
 -0.515343541720139       0.486276724741833      -0.421586700442167     
  1.698529373604739E-003 -0.142074972773733       0.380265716789606     
 -0.261480767224099       0.163963307386754      -0.151307485238813     
  0.118436532005913      -0.114309041048270       0.337869763937208     
  8.876370812352062E-002  0.121519503902882       0.375802652182890     
 -0.243702776547179      -0.179906255321594      -0.297200766276059     
 -4.884409758364452E-004 -0.316976337958097      -0.288375990316806     
 -0.287165612209493       0.678479684217310      -0.357848220898918     
  0.133317889004481      -0.229818912329380      -0.272240871086298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.0110332641724       -23.2395313893158       -30.8800356617994     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.273291619379222       -6.79971037423029       -9.74721513627496     
**************************************************
     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
--------------------------------------------------
  2.337916770648324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05629148438383      -8.500091710057571E-003  7.894914163433996E-002
  2.928014024745043E-002   7.93043987350387       9.099306671200533E-002
 -2.358838574378205E-002 -2.435898239296196E-002   7.90722484731927     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.128435799181062       0.195567176394575       2.551312415786962E-002
   4.18704495387365       8.652882037932670E-002   7.93189546850303     
  0.210936359075091        4.04809568478911       9.321426857057401E-002
   7.99586982619136        7.75829785183741        4.12609401727564     
   4.15038596190204        4.14402718137808       0.141679183968897     
   3.93583858781477        7.77492670109389        4.10509933755914     
   7.92776510038160        3.85309736008007        4.08108117337690     
   3.94066721336252        3.79668099607603        4.06512258972478     
   2.03320615200238        1.94425749446629        1.99381355737895     
   6.02699026815838        1.99479862360015        2.05963094096465     
   2.08506901922120        5.99723303871063        2.08127014519137     
   6.11335983356012        5.92237795967796        2.09262487830092     
   2.08338310301170        1.95081652763825        5.92611042140487     
   6.01965157826035        1.95593540330332        5.97997150380884     
   2.06431852705143        5.90779268827660        6.05870658234330     
   6.11198653064074        5.91912446978378        6.08882844196213     
   2.24760735271832        1.54867030444572       0.108776050384429     
   1.95227073045667        7.90156021042898        2.53326525952999     
  4.464169580846165E-002   2.08438921808298        1.57789495151741     
   5.56440032240384        2.19344538431250       0.160331612051150     
   6.21029260477101        7.87679205245876        1.81703021380626     
   4.08173174260325        1.93680872700309        2.54342967840407     
   1.64229138663435        6.10148920927413       0.134352983935158     
   2.35267487238021        3.95723902699185        1.63654189203260     
  0.102880943032780        5.78795022857020        2.42712290476425     
   6.30689528069246        5.53095700899366       0.169510534501212     
   5.99786548031510        3.99467603239617        2.50027355076260     
   4.05878053421613        6.18986091665492        1.72762274632482     
   1.82942820984919        2.33865715282988        3.96291203129432     
   1.82703649103257        7.84340320958433        5.78775806169243     
   7.93031901197401        2.10602927515874        6.50644901520922     
   6.61196966760333        1.68726319096781        3.98893094326940     
   6.31219436037701       5.585040569692340E-003   6.29686659194471     
   4.12330007838225        1.64837489278906        5.67449056268827     
   2.45395119066572        5.69730895204164        3.96663760917750     
   2.33502920726238        3.91733822516607        6.23013981744193     
  9.504216114091450E-002   5.62748344584465        5.77588587302848     
   5.86792406350153        6.35760577626332        4.07842856228036     
   5.82700908261865        3.83836379457491        5.72629343653054     
   4.05231336294101        6.21723001074097        6.40148371617471     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.922216135681     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.407787285988365      -0.351185280849584      -0.523123126297919     
  0.218580654832424      -0.156233707412327      -3.675902267171886E-002
 -4.388723739798283E-002  4.708609902160429E-002 -0.409241317926981     
  0.296207811035248      -0.302635066933338       0.339940019742036     
  0.146920344328784       9.725006803550997E-002 -0.483025793545962     
  9.214920027788241E-002  0.150244975146973      -5.537307662274692E-002
  0.106289987376173       2.167080230167745E-002  0.361081893105426     
  0.133348890311320       6.015569062205166E-002  2.218413120050666E-002
  0.496925486859948       0.460724876235965       0.729673040243965     
  0.470071577328574      -0.434629147707676       0.300290625960292     
  1.976535417998388E-002 -0.757173590925197      -0.281983675976188     
 -0.156997384939640       0.562215025804181       0.409162343195631     
 -0.559840741641088      -0.423261037271867       0.568376473363809     
  0.798181127652171      -0.722414074289936       0.654766696296762     
 -5.784322459525013E-002  3.568853165308289E-002 -0.162980017032019     
 -0.169062729013746      -8.915149209042040E-003 -1.470766572593676E-002
  0.401660298211747       4.074622289050134E-002 -9.043891039315859E-002
 -0.222825267428123       0.329765870519848      -0.490625074249510     
 -0.284114617487460       0.337966721343862       0.477626440553048     
 -1.305566159230228E-002  0.186736881184437       0.280134391747483     
  0.286552539649204       0.202849493810376      -0.207360915849199     
  0.120065553732674      -0.684163251057417      -0.483900894876055     
  0.130239677558293       0.427973830716599       0.636850054736263     
 -0.765522598292663      -4.246843110520803E-003  0.489562827350892     
  0.171190942329910      -0.180659839076948      -0.120559752471106     
  0.231576604553590      -0.183253780599584       0.159766392202572     
 -0.208022376572050      -2.794750777503745E-002 -0.211737669330434     
 -0.308614935709122      -0.311979821058356       0.168679020040221     
 -0.575247924930213       0.139063806218326      -0.400179799988580     
 -0.116565444453813       0.566764763832088      -0.271593269760791     
  0.666870118290755       0.665818827230407      -0.404177210291617     
 -0.490850805839928       0.520276272280492      -0.280729225200901     
 -3.546140371312934E-003 -0.151103899070152       0.188135279392052     
 -0.240349468259948       6.619551664192158E-002 -0.195510189706524     
  0.116656070193702      -0.152952635942284       9.563212976267683E-002
  0.109408917234108       4.771914304485841E-002  0.352700484149643     
 -0.399431950697251      -0.122494414979588      -0.407599748434970     
  9.837161616722193E-002 -0.392351335916780      -0.111982368981886     
 -0.115174990870671       0.783760424773089      -0.318340356418708     
  2.283566541232783E-002 -0.360869062985137      -0.263855319886150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -39.3856692894392       -19.3254477576331       -32.2741991707160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.41201760623244       -5.07487958044685       -9.31383869787364     
**************************************************
     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
--------------------------------------------------
  2.337916770648324E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05446100017397      -8.624817751744538E-003  7.831728476889092E-002
  2.929118220642874E-002   7.93081870986757       8.775234669815056E-002
 -2.357357748793014E-002 -2.434369037394416E-002   7.90226087013689     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127220324785056       0.193805889328260       2.620973538367168E-002
   4.18520202322916       7.843238592160647E-002   7.92368626467727     
  0.211507295780818        4.05069426024651       9.274694879864884E-002
   7.99986111085604        7.75322395630047        4.11931497432511     
   4.14450903532223        4.14782357867082       0.137969489567023     
   3.93288713093705        7.77271553008221        4.10222587263484     
   7.92755028499185        3.86499105193960        4.07309230838684     
   3.93842338652070        3.79337033607597        4.06173570418084     
   2.04307776359406        1.95501765333450        1.99962906388783     
   6.01440432135706        1.99960563457706        2.06100100971580     
   2.08606870954530        5.99471544515404        2.06251768667103     
   6.12604067923730        5.92469407892851        2.09950088889958     
   2.07910186001273        1.94598463487685        5.91837068766059     
   6.02624164150694        1.95118967493024        5.97635297236646     
   2.05847334144547        5.90634919266180        6.04826784349302     
   6.11223386963675        5.90765638022896        6.08534216563081     
   2.25660503484107        1.56646375124151       9.637763639153436E-002
   1.92642723286290        7.87123243166856        2.55274352117588     
  5.177940175031104E-002   2.07581503392453        1.54974645499105     
   5.56932772658243        2.16324218603201       0.137988076593613     
   6.20292476883908        7.87172144563863        1.79987949605957     
   4.06814095550931        1.94977067840974        2.52813751451252     
   1.63336118374477        6.07811504735683       0.138546887327882     
   2.34017094022906        3.95649231338456        1.63375310226043     
  9.828846709736988E-002   5.78268427473494        2.42990199329995     
   6.31974969513669        5.56250778242526       0.128998311318242     
   5.98852255918414        3.98534384662159        2.48391468096156     
   4.07087397102616        6.18531707699468        1.70309544514744     
   1.85237974802117        2.33433898328798        3.96085806512989     
   1.84092369725541        7.83097015054101        5.79670389057357     
   7.93298806298602        2.10418202453410        6.50926662187596     
   6.60637634362619        1.68833543990402        3.98727533778267     
   6.31718428874414       1.203629903659007E-002   6.31985510942880     
   4.12775981003066        1.66360492015993        5.66108766804248     
   2.45464826335470        5.69587558388500        3.98008050740614     
   2.33484555423480        3.93759035611018        6.23528545623651     
  8.918526329904480E-002   5.60304802277316        5.77079519806049     
   5.86362195882778        6.35765746968790        4.08796702545345     
   5.79713157029078        3.82885558869375        5.70178155340842     
   4.07037475872869        6.22899395667335        6.37886619310708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.847992363451     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.435992283780781      -0.285109322214137      -0.482991032053988     
  0.291202316737601      -4.189916112851304E-002 -0.103837306721682     
 -4.647293265636849E-002 -8.170008708602007E-002 -0.435670833878269     
  0.233465896164281      -0.229760299615353       0.388615149844784     
  0.210752338982519      -3.190447538042416E-002 -0.521141006292215     
  5.546092578673532E-002  0.152726748330734      -1.042279281053768E-002
  0.112288432184000      -0.135023857474439       0.365283482917767     
  0.125124172665802       0.129409551351489       9.288152405458613E-002
  0.340308810661792       0.260975543470456       0.475674835668523     
  0.599345607960124      -0.581125367971078       8.538228034107788E-002
  6.302076905925916E-002 -0.864793479556622       3.854784069629996E-002
 -0.325866800706619       0.537831304852894       8.874224769134439E-002
 -0.461087778491046      -0.283319169206474       0.701957651395257     
  0.675788944236960      -0.710497543777531       0.689204602897686     
  0.100192562228091      -4.111401293298612E-002 -0.148299661432147     
 -0.212717028058630       0.167676895197732      -8.691115216574055E-002
  0.411674614836214      -4.530104832510552E-002  5.303612750404459E-002
 -5.485127249103612E-002  0.566879166974816      -0.637184619046289     
 -0.205445984839405       0.382344492615330       0.709435212362288     
 -9.131245311763013E-002  0.445712886009418       0.224203008764256     
  0.323412493765028       0.258218646122736       4.126005959731719E-003
  6.702735812343291E-002 -0.798006368119379      -0.518645485482500     
  0.204087208385161       0.585486449459002       0.524184403687517     
 -0.688334243087611       0.169192054370492       0.510422054136239     
  0.183523486751023      -0.204979835758063      -0.117416079388601     
  0.190056558882176      -0.371202764378086       0.286397489352085     
 -0.114346544036454       0.107437346566891      -0.232618418900325     
 -0.480039170291225      -0.348834183856020       0.275023431175727     
 -0.757090169871783       0.153488606115311      -0.348983854524164     
 -0.217107213492922       0.533725587570069      -0.324104712790421     
  0.630888936801025       0.702961299481992      -0.553691335390409     
 -0.429606140241820       0.463041270061940      -9.213696564154449E-002
 -6.110064318675577E-003 -0.142330449881624      -2.999789533157418E-002
 -0.234118905963446      -6.763265436759253E-002 -0.225933316727631     
  9.845827730559205E-002 -0.164386873692528      -0.135715950293709     
  0.109901531519510      -5.127606087774099E-002  0.315763875818242     
 -0.562787359402842      -2.538200472685579E-002 -0.464210590731156     
  0.184061545648491      -0.401732274498421       7.867693524390919E-002
  8.324919592346965E-002  0.739400724346155      -0.213892036056577     
  3.392213224191931E-002 -0.431665304489855      -0.212007651430922     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5525577633353       -16.0387574128815       -32.4546592417566     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.00894263684205       -3.64176227016338       -8.68849074014640     
**************************************************
     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
--------------------------------------------------
  2.381237633949749E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05198901898946      -8.769965875694240E-003  7.718017304786277E-002
  2.929804986458280E-002   7.93021336170941       8.468224338195526E-002
 -2.355690192452466E-002 -2.432647004527476E-002   7.89667093995911     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.125101003262451       0.191670463947407       2.593302352350358E-002
   4.18286951096279       7.022181620080210E-002   7.91452283208230     
  0.212150202029609        4.05237220621396       9.167753886402798E-002
   8.00393170804359        7.74715832691018        4.11249576336841     
   4.13821116592061        4.15126437857580       0.133089015122337     
   3.92969458452886        7.76936960390192        4.09911972674516     
   7.92663489346322        3.87640262402749        4.06505859945617     
   3.93518705681581        3.78973774970522        4.05826299628693     
   2.05427456685083        1.96662911312586        2.00830723434738     
   6.00402266955046        2.00187565601949        2.06233139038878     
   2.08760480284885        5.98790157416698        2.04381066845681     
   6.13626068816531        5.92872134844656        2.10725893175591     
   2.07380141579637        1.93958049387630        5.91421380900906     
   6.03501512501950        1.94382715604685        5.97442917162903     
   2.05167582498030        5.90391393260578        6.03653002454493     
   6.11095542309751        5.89563559182498        6.07971309980227     
   2.27268462975901        1.58287888735440       8.086009982135832E-002
   1.89906025481999        7.84725416661386        2.56278934315178     
  5.660450640541723E-002   2.07132905737854        1.53159842475878     
   5.57261275965520        2.13863337793826       0.117668487761403     
   6.20076339577162        7.87127403076848        1.78116949984470     
   4.05713584838878        1.95160230370965        2.50605247537822     
   1.62731123989993        6.06355750968140       0.147106440110029     
   2.31894398371949        3.95936304297166        1.63931429502690     
  9.549596122688646E-002   5.77302313150228        2.43090608463018     
   6.30979056001720        5.56521148961028        7.98724064978725     
   5.97666722836377        3.97568061437296        2.46318710422967     
   4.07793588486125        6.17423071622753        1.68224167285901     
   1.86380685261257        2.33213030152224        3.95694447106078     
   1.85423234776045        7.82466874728798        5.79937136843506     
   7.94100493581877        2.11155788195212        6.50190105900903     
   6.59471539918607        1.69535942411737        3.98442446764468     
   6.31961430888790       2.012317637119098E-002   6.34307979480102     
   4.13109448892362        1.67789006786433        5.64388105185666     
   2.45696397174047        5.69254677654448        3.99258323214565     
   2.33677550525454        3.95631254411047        6.24577383650879     
  7.638564540732663E-002   5.57958029444416        5.75873006163144     
   5.86019774430972        6.34987372064515        4.10102722343118     
   5.76794287614285        3.82487305693621        5.67398032412571     
   4.08618794748421        6.23455646259832        6.35291498794327     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.820950982568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.410511997327631      -0.186035050630824      -0.392045266268908     
  0.337458519430944       7.270999376273837E-002 -0.149980360679608     
 -5.168395184902717E-002 -0.195379887013029      -0.429428849415904     
  0.161602590924569      -0.122935132107654       0.389102828060716     
  0.240506818247367      -0.172114574350397      -0.520804781635368     
  1.648235638294729E-002  0.140123553691763       2.801221338141593E-002
  9.426430568325382E-002 -0.308259825442958       0.339950975293371     
  0.136940282908812       0.167294930531856       0.132700508507864     
  0.155114776417189       6.925717658486696E-002  0.169991002940937     
  0.708888651849733      -0.665299440519791      -9.274913550181346E-002
  5.652428655124761E-002 -0.898046373999329       0.354926327176681     
 -0.476908598642307       0.436830679041913      -0.165812713812009     
 -0.352061365464060      -0.120731055975269       0.752213659928322     
  0.473221407376029      -0.537681565537377       0.646057513567726     
  0.233721171431572      -8.455898855355819E-002 -0.113944009752642     
 -0.267263493904838       0.304867781271923      -0.184592612714321     
  0.368004922076818      -9.705907048797702E-002  0.251013110519978     
  0.108673610895606       0.667292936293010      -0.711245665623213     
 -9.191424910855296E-002  0.400256193090659       0.828476488905962     
 -0.123277338244682       0.659064446589329       0.205431856844711     
  0.330880348314860       0.310774678075430       0.206833615406805     
 -3.141740145118464E-002 -0.831055583459543      -0.505455701384546     
  0.243878708989105       0.706215390786945       0.293473663252958     
 -0.544749992165503       0.310327855267563       0.472950698769334     
  0.118304731913625      -0.179871336080263      -0.118959436570780     
  0.141468497565233      -0.517771898574940       0.355351839652455     
 -5.068545091878076E-002  0.184182125335858      -0.246544551742459     
 -0.507306239933701      -0.336906025210134       0.347931582435967     
 -0.838177002088833       0.151416582139718      -0.276482946160680     
 -0.315472409790310       0.417143381310137      -0.355456232381377     
  0.570624441053517       0.662458800850165      -0.622569784606151     
 -0.333493397860653       0.318892547177275       3.520467439210671E-002
  9.403428164725124E-003 -0.165290239288028      -0.247477427924507     
 -0.227168008300486      -0.205331247493387      -0.228167620631018     
  6.877805344470712E-002 -0.154974335496411      -0.282311125752814     
  8.586158124013184E-002 -0.126134035296518       0.260669999329537     
 -0.661688523166490       9.136744102346878E-002 -0.458909672699311     
  0.239178209536131      -0.341269366134612       0.216553748224428     
  0.272845071951984       0.633159707007307      -5.261864504075518E-002
  0.110098595822865      -0.454161904178402      -0.123396732278122     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.6289293702145       -13.3801433278085       -30.1835261080244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.71578310565579       -2.60629678931040       -8.14042257758624     
**************************************************
     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
--------------------------------------------------
  2.381237633949749E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04832943123583      -8.560638136469637E-003  7.535346474459939E-002
  2.930182512905586E-002   7.92935299976111       8.233300103998166E-002
 -2.353772573418490E-002 -2.430666739799800E-002   7.89024275744632     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.122303172438570       0.188971800757696       2.484861737113512E-002
   4.17986451018083       6.248991976574868E-002   7.90420678317278     
  0.212839364613090        4.05357005497919       9.007695679797828E-002
   8.00747775640386        7.74136897126007        4.10615029968164     
   4.13189109160788        4.15418860492267       0.127481781454964     
   3.92655039507105        7.76592475086463        4.09520733095628     
   7.92516498513415        3.88748208774335        4.05666495411069     
   3.93204438819595        3.78617715365113        4.05429354058347     
   2.06543519626330        1.97852941596846        2.01799410781408     
   5.99441435693111        2.00111994232216        2.06315515606873     
   2.08906483371287        5.97657879729202        2.02638695127837     
   6.14427096776554        5.93514881968249        2.11423869438180     
   2.06662724901306        1.93305963814159        5.91285387692409     
   6.04477535094706        1.93477231080539        5.97514793192215     
   2.04507407323254        5.90068199006597        6.02413950436415     
   6.10762755522648        5.88433086317314        6.07205306070528     
   2.29417129735164        1.59897339878006       6.558015215767986E-002
   1.87279249273060        7.83262120546268        2.56299122417228     
  5.807541177797682E-002   2.07188896714210        1.52496517748973     
   5.57177437735108        2.12444558515429       9.794804948980135E-002
   6.20362927990988        7.87550178786151        1.76436949300919     
   4.04774479283607        1.94144150391348        2.47610420869567     
   1.62310974352123        6.05937295133432       0.155123116167755     
   2.29124567935817        3.96670545292538        1.65156726671054     
  9.219089876650079E-002   5.76125944733611        2.43084079145474     
   6.32527031277373        5.58526320862359        7.94775725006496     
   5.96235350756896        3.96763343485151        2.43886726295241     
   4.08054499134261        6.15808169219516        1.66658275154477     
   1.86372318975817        2.33209358695097        3.95195053060340     
   1.86240782815565        7.82389485205017        5.79660992521679     
   7.95232156838700        2.12743963955568        6.48301446602370     
   6.57823674191323        1.70839450732037        3.98168785971211     
   6.31923489531906       2.765528485131962E-002   6.36070480181746     
   4.13156694899431        1.68970382276218        5.62325777984114     
   2.46116816134178        5.68664803460512        4.00319371965088     
   2.34018169616567        3.97196680349784        6.26053637839659     
  5.747005008296692E-002   5.55802249270604        5.74193770665685     
   5.86001230717485        6.33673985147986        4.11927936366144     
   5.74162741640722        3.82652799095321        5.64572005611268     
   4.10049303901837        6.23345154265496        6.32557663658412     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.857456796672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.329525105028045      -7.188661683705909E-002 -0.246501649357334     
  0.351011948145579       0.161730613996110      -0.166682827841255     
 -6.703022034362005E-002 -0.274616702086256      -0.384788280622279     
  9.229670066527694E-002 -9.351432920636669E-004  0.352392255703956     
  0.264029678656201      -0.301200371106445      -0.489802157341339     
 -1.268872116905041E-002  0.103455541632932       4.535922013581897E-002
  4.204771268738598E-002 -0.493373801085155       0.281365339086014     
  0.162608666770302       0.167915766472182       0.124494604796381     
 -5.058135388131391E-002 -0.124996749227647      -0.126744829262110     
  0.814808809023450      -0.655664941873030      -0.223630118712796     
  1.129988028584287E-002 -0.806496175235710       0.661656636074966     
 -0.602760714679311       0.259124195645640      -0.341041717917255     
 -0.232023488281645       4.574082511221852E-002  0.720136849585847     
  0.210247758729323      -0.239558924211845       0.508712399948076     
  0.314099073462098      -9.244444525430773E-002 -6.623409006071473E-002
 -0.306493180447248       0.384099906505228      -0.294617527201781     
  0.274707934846167      -0.128376853610105       0.384337998615526     
  0.256668767630030       0.656198911001552      -0.724096849235134     
  2.824172158430916E-002  0.384269244568096       0.812035630156230     
 -9.720635964034968E-002  0.777727777547521       8.620116235642838E-002
  0.298734277978063       0.354909669617415       0.365008248200398     
 -0.147405046162733      -0.780524714652231      -0.415543957951879     
  0.249554502953340       0.774978139747149       2.743966469840561E-002
 -0.355588016822415       0.368921900218762       0.387589145645597     
  4.446395045147007E-002 -0.111657532140630      -0.127519378003177     
  7.186806320264789E-002 -0.603965478561061       0.374608862553813     
 -2.210987883285249E-002  0.201311736653976      -0.235554646331975     
 -0.435210466545356      -0.266118820636350       0.386342913780239     
 -0.815465764438780       0.137934488923214      -0.119745787417124     
 -0.388234384991153       0.297740048882691      -0.372804701831470     
  0.469072156409907       0.542313089140312      -0.610884536480449     
 -0.229928763317979       0.115857177610105       0.230155591428569     
  3.849599078245067E-002 -0.194310963964029      -0.422181391298912     
 -0.192756884682127      -0.331830210873285      -0.197300040221912     
  2.373641925501513E-002 -0.110016072108091      -0.380135619343306     
  3.955872466160863E-002 -0.225412376962577       0.181048086050920     
 -0.628793076286422       0.226800837561802      -0.399576863365815     
  0.242267048500871      -0.216064336285408       0.269359526016454     
  0.445008594174752       0.484807089541594       0.151997152674133     
  0.164861684559511      -0.417210019612268       5.605731651394609E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.9417731254841       -11.4667258656693       -26.6637390452433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.83628342697091       -1.92590169528447       -7.23148387833124     
**************************************************
     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
--------------------------------------------------
  2.381237633949749E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04368126671981      -8.250904017476973E-003  7.296760534190022E-002
  2.930499476583799E-002   7.92842216979362       8.009919856617209E-002
 -2.351593894560154E-002 -2.428416886820323E-002   7.88293945836192     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.119112744525034       0.186345356891117       2.310420146544537E-002
   4.17655054975978       5.470103802713050E-002   7.89256139147746     
  0.212919692904608        4.05437397607474       8.779588515399750E-002
   8.01039448183108        7.73527878317106        4.09920719916909     
   4.12612612975021        4.15670772648219       0.120101740117243     
   3.92296342277088        7.76251320520243        4.09067267548217     
   7.92285503844517        3.89775274670594        4.04762710921616     
   3.92884275307937        3.78295253192644        4.04931348864478     
   2.07677142897240        1.98957822988349        2.02694801482469     
   5.98714066558146        1.99669457518998        2.06209351403647     
   2.09004957483439        5.96167213686174        2.01212817268798     
   6.14924649296866        5.94279710904339        2.11944210229259     
   2.05887619633735        1.92744936690231        5.91367275653456     
   6.05407243509383        1.92536760534895        5.97776011242454     
   2.03874664206703        5.89677840086062        6.01086830112593     
   6.10235485432048        5.87457987005685        6.06105616411280     
   2.31961930701575        1.61398189293778       5.097980513296487E-002
   1.84991865025541        7.82632016408152        2.55327697432401     
  5.764636822578524E-002   2.07744987566335        1.52888134484845     
   5.56945005016079        2.12156365272377       8.127918525557531E-002
   6.21000082245451        7.88357435806279        1.75155745252518     
   4.03686234422082        1.92058999973372        2.43897343648584     
   1.62148261435310        6.06605586023271       0.160720157761933     
   2.26076494567057        3.97932928782927        1.66938094138523     
  8.888600322690558E-002   5.74913257167316        2.42837108272061     
   6.34259430048280        5.59616165894320        7.91562148837157     
   5.94566213509935        3.96232437041331        2.41139342179522     
   4.07761245553986        6.13856664916125        1.65549448398589     
   1.85105732175132        2.33342694985221        3.94896311372434     
   1.86489466697611        7.82770611499684        5.78959542942273     
   7.96731037127845        2.14972410783475        6.45403876217695     
   6.55927337140740        1.72408749013056        3.97823604646436     
   6.31835955777890       3.465387621548274E-002   6.37097922100445     
   4.13131112819990        1.69617679054871        5.60039575302793     
   2.46712683711544        5.67871173620706        4.00975102332871     
   2.34468439332114        3.98269663218788        6.27614783033749     
  3.142719863805609E-002   5.53781531228943        5.71960938821883     
   5.86448440825620        6.32198571438043        4.13919577763074     
   5.72248421846105        3.83297062792721        5.61812116373303     
   4.11346730014174        6.22715021496577        6.29871080960620     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.943352230053     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.219717911144733       2.924831927945101E-002 -6.220010873712762E-002
  0.347734930778955       0.222121885003169      -0.138977056235701     
 -9.271699704766577E-002 -0.303436973744454      -0.311491915098109     
  2.619993448728522E-002  0.134214935012053       0.278910125343082     
  0.303994605126397      -0.404278717703323      -0.406918789675147     
 -1.522953756583972E-002  5.893322296136456E-002  2.378258063466558E-002
 -3.885610019251270E-002 -0.696927160442361       0.189401970414579     
  0.211177618789295       0.119241611391356       6.403204813427213E-002
 -0.296317445903239      -0.305400741812529      -0.389635960788224     
  0.892397836979894      -0.552143496085577      -0.301228167571485     
 -5.930476661992534E-002 -0.598055461738880       0.914651819532279     
 -0.700392541625507       4.440576451176854E-002 -0.454573530571341     
 -0.118007296928135       0.205018636105754       0.623471076667987     
 -3.454552350450816E-002  0.127249064901923       0.289924546890559     
  0.338067069575428      -6.726834349874337E-002 -1.232024053295384E-004
 -0.314204668325052       0.396691555889788      -0.352846522865147     
  0.142619171102775      -0.139543495215964       0.422368244882796     
  0.376123428225893       0.540533800482891      -0.682485403096568     
  0.130008548034225       0.336736905083275       0.690835483065822     
 -2.898529314586732E-002  0.793247400834821      -6.741842448759465E-002
  0.239000440233469       0.361196367666979       0.448515869638422     
 -0.204201215205342      -0.663237560019554      -0.238177176049634     
  0.224267869168474       0.774357994502623      -0.261305630263139     
 -0.146604703188819       0.338637628979715       0.261860491904437     
  2.240216996426109E-003 -1.084489309285488E-002 -0.140355943664540     
 -2.092654436156908E-002 -0.614621070010343       0.347146781666022     
 -2.543560772902887E-002  0.168794532472520      -0.193933119202583     
 -0.305031574108989      -0.144120540104089       0.395847131855730     
 -0.681011287570331       0.112990297796126       9.239374725196631E-002
 -0.424792232906183       0.121747997943684      -0.376198528254744     
  0.332750187230214       0.364133554604501      -0.527152666760478     
 -0.136866115052089      -0.104977775130534       0.416625199022764     
  6.771298592844900E-002 -0.253549159642158      -0.527551869920958     
 -0.175018995694618      -0.420085746259905      -0.137299906110540     
 -4.242801210997084E-002 -3.311861715566181E-002 -0.402928276333878     
 -2.427433695369952E-002 -0.265877581255037       8.092473311810373E-002
 -0.415873018043106       0.378424138542412      -0.288766790848364     
  0.183379934169603      -5.433243966335763E-002  0.210647296609382     
  0.552836643870960       0.332613842831286       0.365569234278236     
  0.155813337637251      -0.327686229168740       0.153073221367680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.5957141292228       -10.2351640818187       -22.8466695009455     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.26558610878239       -1.34442955229087       -5.94990292497674     
**************************************************
     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
--------------------------------------------------
  2.381237633949749E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91347653405801       2.854424838265821E-002 -2.341057304349061E-002
  2.934678663099019E-002   7.91984482404857       5.528047507374735E-002
 -2.306252357311597E-002 -2.381594110571785E-002   7.73094697619042     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.145480906133360       0.149120356966489       3.765838769275106E-002
   4.12955889532875       8.419407169547602E-002   7.68621807486600     
  0.161058493250878        4.04571564876788        7.73919289847520     
   7.87286214256832        7.80755753842209        3.90644415487311     
   4.12146154503867        4.04033863450710        7.70340685231941     
   3.86831623531847        7.78184216210074        3.87572771804895     
   7.76597720786075        3.80117118167924        3.79677609691808     
   3.88400551498236        3.70955202347388        3.87600798300620     
   2.05336779781148        1.98221646244649        1.92531080941571     
   5.95304831726046        1.97155653235014        1.94079996702297     
   2.00767969649469        5.89446129717752        1.94067539934041     
   5.94940812423628        5.90909298735157        1.96377519889015     
   2.00939071855272        1.96945330420934        5.78293797244657     
   5.94359622332802        1.96042452612127        5.81451245151920     
   2.04349731627927        5.95707426221591        5.83251988403141     
   5.99169928928120        5.98366686466654        5.77651806734326     
   2.22333498393985        1.44638570183752       0.121238750813415     
   1.65944780085377        7.90562502436587        2.38134703150167     
  1.353767854083031E-002   2.26405080462766        1.66987545599839     
   5.60657434980750        2.30996498182424       0.107256656717084     
   6.17358941128355       9.539875996481575E-002   1.55824136200395     
   4.04284200222526        1.74611962872393        2.25913174556242     
   1.54309583732626        6.14889113629113       0.102795704666590     
   2.39343090914932        3.89785544680406        1.62550601507350     
   7.86443736514998        5.55028683231130        2.19240632216002     
   6.10142694005049        5.49124909221765        7.71364336294649     
   5.75420816918024        3.86200270969909        2.24835785799234     
   3.98285542135931        6.30189904792462        1.69823823469708     
   1.74425926777874        2.28307793937648        3.82009969217159     
   1.86133653392481        7.88803467414762        5.51870878152737     
  5.835996636521572E-002   2.07781207800148        6.10395487173925     
   6.35087784444344        1.70291006811142        3.75960866584871     
   6.09700783493583       2.653197841284543E-002   6.02480263195836     
   4.00099336063758        1.87545671840738        5.58433940227973     
   2.39973795954894        5.73511033966362        3.79756621620575     
   2.21671435246820        3.93962012377804        6.14646639607781     
  0.108049011866879        5.64810253697888        5.54319402893583     
   5.72095898419148        6.31233025915918        3.86680560061943     
   5.78664747620215        3.95667356421460        5.43907459109762     
   3.91477550876059        6.24232029565258        6.09821402087672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.079107623707     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243565667696359       0.208875407328436      -8.380027626007222E-002
  0.175980595086500      -0.154365177404150       0.132721842067100     
 -0.241852643801964      -0.122233511332228      -0.317895679985271     
  8.128629440126985E-002 -0.331308982388475       0.254983335272030     
 -0.266707600922102       0.524508983210856      -0.126547761967735     
 -0.334552571895422      -0.111451591277035       0.188093794132815     
  8.033549657831270E-002  0.275462299080275       0.619424206081502     
  2.978244243454240E-002  0.820207185040534      -6.142443849194383E-002
 -0.721314786233943      -0.601152671147443       0.513110365951668     
  0.486245748724256       0.224761856268900      -0.359633995623621     
  6.500808988475134E-003  0.313477454647631       0.509027429184575     
 -0.158405982207959       0.186265833111130      -0.399730725326631     
 -0.143450672903874      -0.252282084025886       0.544728003246499     
  0.672494557691811       0.604551608554335      -0.230088264371490     
 -0.688307278691332      -0.587261704901642      -0.267381285657865     
 -0.133601295093077      -0.844452332016473       0.243721457895196     
  0.106506682678280       0.510397753062549      -0.376739825728987     
  0.479050780189181       5.891417309352780E-002 -0.702251805982938     
  0.130625783282692      -0.123929352858168      -0.324952861068598     
  0.279121855642937      -0.569885265476762      -0.442865891283424     
  0.306137388897868      -0.326695439543751      -5.820328399455824E-002
 -0.451548849426262      -0.299905778596669       0.128636502581086     
  0.486714637753410       1.863771113468523E-002 -1.951359285843615E-002
 -0.385152039995877       0.292426846662874      -2.089337069984558E-003
  0.489162751605034       0.532721070624298      -1.747444765103040E-002
  0.197457269921679       0.429537888012109       0.255815463665292     
 -0.595231096351111       0.204800818534900       0.332510221744524     
  0.298399327365200      -0.298734390093989      -0.280895210036390     
  0.354374609250879       0.256672475125107      -0.473715716075571     
 -0.170665103179743       0.322051140192817       9.787211110495420E-002
 -0.275480998761237       0.187418493561182       0.120355565494872     
 -0.253421978472318       4.211930224863542E-002  0.401489419280564     
  0.276704353173874      -0.369614349760507       0.369079659833208     
 -0.560799454753395      -0.444999879849433      -0.289985954056369     
  0.100770073224094      -0.644166805473070       0.263319999656942     
  0.175594550750885       5.090684463036934E-002 -1.502600778695893E-002
 -0.123711110419707       0.376593714754679      -0.165628235542708     
  0.251404719407975       5.889941000132231E-003 -0.109725652447239     
 -8.912095981025966E-002  1.745685130882853E-002  8.702909979593230E-002
  0.384834245243506      -0.367379710284110       0.106358683505231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.4983742056417        33.2574332507584        49.4708508817226     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.00666935306120       -10.2881281277900       -1.90496401087192     
**************************************************
     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
--------------------------------------------------
  2.381237633949749E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91330007024907       2.969775936504513E-002 -2.908350029857344E-002
  2.938775200133387E-002   7.92636319753387       4.966863848087191E-002
 -2.307398937497680E-002 -2.382778147787575E-002   7.73479050640814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150604980452482       0.147709914484980       3.488089641697367E-002
   4.13145214162784       9.531144319938889E-002   7.68835441133673     
  0.160328367508991        4.05343368704071        7.73555332777738     
   7.86302277455280        7.81362902116212        3.89758516464257     
   4.12472020590896        4.03457931812084        7.69853714747029     
   3.86686619195221        7.78932368173714        3.86957221366935     
   7.76607383887573        3.79903165434887        3.78837960407497     
   3.87835150093510        3.71551759998402        3.87186127063811     
   2.05666684725859        1.99609251958705        1.92020657940661     
   5.95193740857500        1.98153816926192        1.93796210460500     
   2.00943176409759        5.88340256094603        1.93985707805013     
   5.96081933506792        5.91343507008607        1.96222711516250     
   2.01235834236792        1.96167771111697        5.78678594044304     
   5.94608877474613        1.96729226584744        5.81845678729848     
   2.04314551443469        5.95331647023543        5.82279419845020     
   5.97807626049887        5.97459331894536        5.76769532700988     
   2.23608473097581        1.44669527502531       0.138655389534903     
   1.66477592527336        7.90103607344277        2.36567785804624     
  2.940673012119163E-002   2.25250681002698        1.64814202595030     
   5.58124861305018        2.31794812239131       9.980545263097237E-002
   6.16650630538561       8.430164755079531E-002   1.57447396634130     
   4.02797755147545        1.73549322458726        2.24928414159381     
   1.51842398107299        6.16490511613080       0.110492323622391     
   2.37750898135519        3.89956528034283        1.62950207809607     
   7.88765754434307        5.54988570496955        2.18756547139375     
   6.10562423415632        5.50765001687038        7.68981924660469     
   5.74036170753309        3.86936274286877        2.21614209492333     
   3.98296641723340        6.29846866635797        1.68899008668243     
   1.75434942829370        2.28489899770275        3.79694192656048     
   1.86074266719649        7.88894661046731        5.50722854750494     
  3.445747550934185E-002   2.07165021586839        6.07143433084297     
   6.34179518283935        1.69924361953900        3.76125657727273     
   6.08441442902938       3.720033245968443E-002   6.02727303981116     
   4.00274295125564        1.88606163730048        5.54862233360427     
   2.41029203846480        5.74200938324977        3.76562682015688     
   2.22875183864464        3.93171274232758        6.14777153569273     
  0.115697999249271        5.66421071920900        5.55555473864185     
   5.73888608348403        6.34034896270451        3.86302999475342     
   5.79569865931413        3.94906972439433        5.43371082255866     
   3.93542668719346        6.25327319628073        6.08257165453167     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.072248798926     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.343342023299661       0.188548551667543      -2.515996304272049E-002
  0.245502721440033      -0.390531094536173       0.192649472842499     
 -0.233189160240713      -6.821884366704239E-002 -0.355302078611112     
  0.219931424646917      -0.289882159703824       0.198783105214067     
 -0.359512295879890       0.788469587295167      -4.829661273730216E-002
 -0.349130378401641      -5.221745364187612E-002  0.123987747734611     
  0.119916033710517       0.222505808268430       0.625265022859957     
  4.196137299490853E-002  0.717032996485183      -9.502509417567963E-002
 -0.757401073967861      -0.903661280305152       0.582282979502215     
  0.389713582995646      -0.118330078962752      -0.394990510941981     
 -1.029252315520451E-004  0.635697568631868       0.251372881071583     
 -0.270571040576108       0.248305771888767      -0.570250526759846     
 -0.210122013495354      -0.205286385130517       0.355223505714627     
  0.539462398998279       0.453702530066366      -0.381225381776390     
 -0.489643758392940      -0.450607284215029      -0.163453234218549     
  2.018581300492309E-002 -0.528025255559386       0.251827071560573     
  1.386585812788404E-002  0.547318763815194      -0.662244909751482     
  0.376480139177473       0.105046664661123      -0.577424344713666     
  7.632330078703504E-002 -2.166458382952598E-002 -0.221561140973262     
  0.461863427962967      -0.754419331934632      -0.425024244885137     
  0.371985256106281      -0.151426391682548      -0.183901342260564     
 -0.441046851051910      -0.137227138223605       0.130775761260548     
  0.656305643073697      -0.179295459019567      -1.827830647305107E-002
 -0.257866174417815       0.359354592720673      -0.136357961094666     
  0.367255652469241       0.416979554517738       2.633091419717462E-002
  0.232100619852645       0.314968700120156       0.300431688722697     
 -0.445176989678623       0.267870066776100       0.490593087986617     
  0.195769811674751      -0.317462964108585      -0.334432353095138     
  0.231034701182438       0.329905321773285      -0.277496883242199     
 -0.138269359850596       0.388845205127135       0.159385368350195     
  6.729523209596265E-003  0.248291427448400       0.296072353399557     
 -0.216777097569384       0.209514595243380       0.203424275775943     
  0.310357748639461      -0.376992070084427       0.391518454176628     
 -0.484667319512541      -0.497496949260568      -0.117461914120759     
  0.101868426542048      -0.758860436957031       0.572570653329336     
  6.147157177194868E-002  0.120799153210823      -4.806433435197376E-002
 -0.348586433728290       0.224467777520155      -0.291103110072313     
  0.256666607641657      -0.184180936305140       7.837967824554104E-002
 -0.117429880845554       6.744113346454589E-002  3.072939880535727E-002
  0.170703956020407      -0.455070428734443       8.519442597739668E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.3118979918595        32.4072837921316        49.4595705931312     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.31044806710583       -9.07546234314708       -1.85275754172162     
**************************************************
     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
--------------------------------------------------
  2.395601483604455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96712525862417       2.101458821794371E-002 -8.289375224793057E-002
  3.027786675709089E-002   8.07157099056323      -6.778708152850182E-002
 -2.350846010922118E-002 -2.427644570971506E-002   7.88043242624788     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.171645962362673       0.110675483588492        7.84931807081741     
   4.21944642608369       4.602869910439711E-002   7.79421315731391     
  0.210166251199003        4.12397772862302        7.72813964331033     
   7.83109432798047        7.78322057649977        3.76733015407335     
   4.08452669848113        4.19906929149042        7.75917823665804     
   3.76860275407082        7.87772488275005        3.79303463234921     
   7.83076318055593        3.89949668245818        3.82231825627584     
   3.88357110898659        3.85809126176691        3.79924859829139     
   2.01669285707387        1.95062056617982        1.83367293946527     
   6.02160013582699        2.00204336224630        1.81204600680550     
   2.02343155592512        6.08118674788258        1.79120462316139     
   6.02962894322298        6.00423646652177        1.83375074644703     
   2.00733295187351        1.94772886360832        5.78441735175410     
   5.98123973754467        1.93582568406763        5.80118349037451     
   2.04290094178298        6.02451951220641        5.74894706552023     
   5.97566002906289        5.99586666033884        5.76494355391405     
   2.21007301339171        1.43697211447806        7.74644278952720     
   1.68256617782588        7.97210197187860        2.11463923762382     
   7.96683248116843        2.30244628584162        1.47266275780999     
   5.58799687039043        2.20532157892432        7.76668151086982     
   6.29579793578954        8.07791378075018        1.38428320835118     
   4.06540338392310        1.68429404873239        2.15821613255522     
   1.58514725844346        6.24332824447564        7.70450368484513     
   2.35159141634494        4.07925371632847        1.59996755132088     
   7.88207876656053        5.71025764894498        2.08500047088713     
   6.23343705605904        5.62039815097291        7.73980456720465     
   5.77280375061127        3.99969920992116        2.21368043968407     
   4.12645583599988        6.44380219150740        1.53975470195278     
   1.83289599212115        2.23771280590868        3.79970829779739     
   1.66043650081463        7.90236066247743        5.40022735990012     
  0.101243286403606        2.21194353585428        6.16988339372670     
   6.42590178224206        1.69266861829941        3.75426756082610     
   6.40832983511003        8.01529530834774        5.91449850520328     
   3.92137466866529        1.61198542676019        5.53023507788001     
   2.46530851204186        5.75338472772322        3.90403090656555     
   2.34840669122431        4.05528496878895        6.04464976719349     
   7.91333837651983        5.56438041161899        5.41833326070135     
   5.70179838540952        6.31406339015416        3.76717720666431     
   5.59378585299949        3.90423505604629        5.46430811972310     
   4.01493375825181        6.35647770374404        6.19376272100002     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.011859718768     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.502521647067782       0.223679484975479      -0.329043114142045     
  5.389582659389172E-003  0.686321815213580       0.249894338243983     
 -0.260836755439484      -0.188514152981066       0.388127022672457     
 -0.289348089122933       0.535774967146859      -0.229722461422651     
  0.466385678797647      -0.181558356897155      -0.146187946185661     
  0.431683699031151       0.601344362060123      -0.212600448542058     
 -0.147674728494159       -1.04172523268746      -0.776116993399544     
  3.306744433754674E-002 -0.695513513181333      -2.424651877050360E-002
  0.152080057209934       0.200551889382067       0.369846482899591     
 -2.266126163169656E-002 -0.235883559433691       0.383368199416347     
  8.947587464616585E-002 -0.714364390763176       0.425075100704561     
 -0.565084663445394       0.262909528632411      -0.334722776708502     
  0.177760594291521      -0.313792546873997       0.154536128692638     
  5.696557566631263E-002  8.965890614536152E-002 -0.610068676811553     
 -0.376413756537461      -0.414532146392192       0.741748958050983     
 -1.979171839855162E-002 -0.205066229426628       6.964102273986304E-003
  0.181244171537053       0.604792247486245       0.261866983675298     
  0.205527297309872      -0.180821526375933       0.109394216538245     
  0.307613708502083       9.151617006828931E-002 -0.247398710010337     
  1.335930247913695E-002  0.236415019263804       0.404563093429304     
  0.357091047858421       0.245558084000448       0.292702345752073     
 -0.322943272442408       2.629799804494394E-002 -6.227095224673920E-003
  0.218056478684137      -0.327009032959773      -0.201797501351633     
 -0.118403270260952       0.170902468390586      -0.549393006247008     
  0.700460148679566       9.692321581313028E-002  0.380089693022627     
 -9.126153940060773E-002 -0.210820858087065       8.135354624310644E-002
 -0.306976558304942      -0.576609757617755      -0.303902181931238     
 -0.360927255681573      -0.710834308125731      -1.058267416647517E-002
 -0.255118824896619       0.474417230118167       0.309246881013122     
  0.268473796315017      -0.256441244186340       2.883157010450533E-002
 -5.178422416124072E-002  0.456509875699121      -0.155826142557482     
 -6.566979961847266E-002  0.285528731513368      -0.216066118157435     
 -0.374908328189088       0.313050668967846       0.448770463932307     
 -2.051496083599314E-002 -0.153864356662945      -0.178992128703551     
 -0.369031226872962       0.315138104105890      -0.723811064905148     
 -0.137667742420594       0.170377516509314       0.387879130286693     
 -3.867706247672781E-002  0.488103914115601       0.142656426173092     
  3.908028362992292E-002  0.254406796579377      -6.016784696563381E-003
  0.443282403577516      -1.407954780748870E-004  0.265939329892281     
  0.551192750870228      -0.405231499694563      -0.571238511724147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.4401934197818       -39.8018238736116       -34.1596887534294     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.9535106953539        11.9424245135915        13.2853540737509     
**************************************************
     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
--------------------------------------------------
  2.395601483604455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96384217875650       2.664389554887489E-002 -7.822645466669943E-002
  3.028391731661410E-002   8.07121342147635      -7.027152745023764E-002
 -2.350162971992909E-002 -2.426939218199632E-002   7.87814276452285     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173083341692639       0.113272684886768        7.84121675704850     
   4.22090235046684       4.355358863058009E-002   7.79071636658849     
  0.213488213094738        4.11723746916954        7.72895116535823     
   7.82700101676409        7.77892496523100        3.75886229777888     
   4.08487424141837        4.21014393098659        7.75609415670234     
   3.75621369517602        7.88007057991124        3.78700562513740     
   7.82522142884110        3.90450354856234        3.82125194056935     
   3.88725698725889        3.85790311824419        3.79478282990728     
   2.02838375523405        1.95765793698889        1.83775713365438     
   6.02522373832828        2.00836655327675        1.82298959112323     
   2.00889826499506        6.09329945507207        1.79308799497937     
   6.01941796518559        6.00020926767084        1.83559770463403     
   2.00561796126250        1.93403668731889        5.78859864926671     
   5.97688923155288        1.94243285356673        5.80589787917374     
   2.04387495380521        6.03935402517349        5.74551127578804     
   5.96188312398372        5.99466934198031        5.76346820153253     
   2.17523386812702        1.43831850165545        7.76263483447174     
   1.68603697903598        7.97369579172403        2.08721590376142     
   7.96662684476415        2.31677240476533        1.44993870183337     
   5.57514402820841        2.20641006351346        7.76501373153293     
   6.25304438212602       2.196958636341945E-002   1.43605350746973     
   4.06997621976124        1.69230785164514        2.16353109380922     
   1.59077179928594        6.21862476355171        7.70525136886824     
   2.34143281178512        4.06818496401371        1.59426432135930     
   7.86307577285054        5.69704685594671        2.09423872756240     
   6.22736110207399        5.61284959418902        7.74312368728784     
   5.75198956468064        3.99040531408569        2.22669273528855     
   4.13092320877942        6.43371635618223        1.54981441958714     
   1.84394115453548        2.25648250278646        3.77568243191582     
   1.65670882951794        7.88434999517424        5.39531382826418     
  9.812848533033589E-002   2.21064775415125        6.14505500119024     
   6.41725610154182        1.69470413372090        3.74988076232740     
   6.39616954455270        8.02761592313333        5.90895545248240     
   3.93689058784126        1.61746063484616        5.52630606319161     
   2.46935513370365        5.75286127482191        3.90496384888953     
   2.36048009701601        4.08009960298687        6.05784319006340     
   7.89997907764971        5.56759720084357        5.42275364683715     
   5.73003595485651        6.30182645592909        3.78313708916608     
   5.59661935234523        3.92179779895931        5.44710726503482     
   3.99494038475712        6.38923192030452        6.18823651259790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.962008028800     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.604881839083573       0.126355119001769      -0.312064583117448     
  2.015792898224333E-002  0.829278746984858       0.377001399372632     
 -0.193201497072350      -0.143782842457903       0.313819691120285     
 -0.452123734858196       0.538328789916489      -0.143804673024543     
  0.373051708014505      -0.237815921659285      -7.900891384040439E-002
  0.645838323109824       0.557486951540742      -0.191983272029153     
 -0.172740711867299      -0.997169467510129      -0.690341385807172     
 -4.575758672031136E-002 -0.700645013947610       2.610826425071958E-003
  4.048950978560109E-002  0.245961511914529       0.230119596439330     
 -0.147622965734661      -0.261545615333576       0.174876719376838     
  0.213375314040580       -1.08872339492176       0.317456858342841     
 -0.528533407915744       0.250737181338797      -0.269099619297893     
  0.232769446336054      -3.058427651699451E-002  2.331587602698508E-002
  7.992404587139691E-002  0.100232085646379      -0.663624325393649     
 -0.438301921741412      -0.866783781479255       0.831404908962090     
  0.161139950517586      -0.154911836594955       2.686690287851591E-003
  0.453373381771481       0.574023798475060       0.144059261383622     
  0.134279123698460      -1.863449469699133E-002  0.311412728067379     
  0.225988733518180       1.146386209139954E-002 -6.379666009072127E-002
  4.563204171530136E-002  0.296108914757630       0.456575062835742     
  0.451731979684807       0.244462153181335       0.382839404680320     
 -0.399954892165965      -5.355607894995430E-002 -1.165819965546126E-002
  0.125656314796188      -8.460411654662729E-002 -0.221583896342430     
 -8.470632847089088E-002  0.226441475132047      -0.517563945711845     
  0.854174147170958       0.206461678408578       0.327458006774538     
 -0.164436195322797      -0.140179024318820      -1.690516668415309E-002
 -0.163803058600671      -0.620854382621485      -0.389028140287107     
 -0.418513229251123      -0.616807159029194      -2.496527793934917E-002
 -0.274611062426750       0.297184010587548       0.469907960157593     
  0.223186826770767       4.592385836530893E-002 -1.746818251392410E-002
 -9.282101951454129E-002  0.411426576427440      -0.126421625283909     
  3.804733433789058E-002  0.225926445116187      -0.261545700476525     
 -0.321131002599951       0.186369194494630       0.472940661376068     
 -0.208350674478118      -0.196694064803774      -0.124112096357159     
 -0.443260495148243       0.417963168745977      -0.762357472417521     
 -0.190758759661860       1.779476153915293E-002  0.276466143558995     
  7.767991017269715E-002  0.540126341331897       0.151949043981210     
 -0.185550358645265       0.418126764922750      -0.151380314510062     
  0.413832470202570      -7.170868242551115E-002  0.393370775406056     
  0.716729390082364      -0.493515201788941      -0.606618991476784     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5569519728325       -35.1000922207568       -30.8159609373863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6589620843356        11.5693295893390        12.7051717630429     
**************************************************
     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
--------------------------------------------------
  2.395601483604455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96016797215315       3.360346400105132E-002 -7.226920644763490E-002
  3.028512579205460E-002   8.07073844615960      -7.127377271949271E-002
 -2.349171553819122E-002 -2.425915411903247E-002   7.87481936354482     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173893105026285       0.116374307035029        7.83134265536738     
   4.22234429425989       4.404155546504024E-002   7.78772424743325     
  0.216622846641596        4.11009474421521        7.73050510224716     
   7.82150148081407        7.77705184849699        3.75184082904184     
   4.08604318284958        4.22139169911544        7.75360722806055     
   3.74468844514455        7.88380218240871        3.78215684369048     
   7.81905773728940        3.90886679863258        3.82036229582290     
   3.89015177691079        3.85744729077405        3.79106792809184     
   2.03958576818693        1.96629380439194        1.84296000723807     
   6.02741199515450        2.01462433266556        1.83608692212416     
   1.99526577855520        6.10050373043599        1.79785152471087     
   6.00637546792643        5.99769311200779        1.83746531014973     
   2.00512822894667        1.92043963080916        5.79254675638806     
   5.97213902423144        1.95048754203021        5.80929430002873     
   2.04355048758142        6.05069490695303        5.74603220740867     
   5.94738580366714        5.99471269258059        5.76326016668242     
   2.14691548764952        1.44859436454878        7.78083715213527     
   1.68970484378779        7.97556452434412        2.06585412309832     
  5.832842292295938E-003   2.29995477518873        1.49888981423379     
   5.56201552248169        2.21130176066461        7.76784973380519     
   6.24857081114509       3.984599781723942E-002   1.42705132125888     
   4.07198210894727        1.69844841253222        2.16964274928276     
   1.59910952765950        6.19454906149586        7.70101450875048     
   2.32843315947893        4.06155393447712        1.58289560251950     
   7.85601051308242        5.68611048845472        2.11064762537343     
   6.21863056347962        5.60387977957567        7.74416206991846     
   5.72840248294503        3.97746666742182        2.23740734025890     
   4.13108234424816        6.41739832261924        1.56062157188902     
   1.85272939689544        2.27970250812557        3.76009347777829     
   1.65490404890732        7.86803164508542        5.39075834907107     
  9.174158246914374E-002   2.21598576705162        6.11843538667711     
   6.40809850329316        1.69979845414945        3.74643174545886     
   6.37920907744953        8.04082648721752        5.91250298018247     
   3.95065331603101        1.62074210285902        5.52142909068684     
   2.46681477160124        5.76008777192544        3.89611059568020     
   2.36849317798824        4.10588196074782        6.07422658640839     
   7.89286354970053        5.57931286606639        5.43006449350582     
   5.75353510064453        6.29566517870918        3.79910244617654     
   5.60426061333091        3.94147571929838        5.43509527336311     
   3.98053278720249        6.41693767477683        6.17671074637554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.931482456472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.665174567603775       4.623136316422566E-002 -0.291544004935512     
  3.724949305098824E-002  0.928753056942693       0.472025327667877     
 -0.130730094841697      -0.100723133752030       0.210859317719915     
 -0.554477099851442       0.491917197760792      -4.811628777838929E-002
  0.270499141612383      -0.297313556314035      -1.214943411753218E-002
  0.803728835681418       0.495771611527632      -0.161982055658643     
 -0.178347915587281      -0.898078636866802      -0.552753015621703     
 -0.143881296039415      -0.636945619766743       5.134568028222443E-002
 -8.365244771729054E-002  0.263413947029822       8.824886878243582E-002
 -0.254076770574879      -0.269030788102865      -5.726098396820144E-002
  0.295341107470305       -1.35205119054500       0.203626131549748     
 -0.333590372485522       0.210872932365120      -0.172000916311221     
  0.235306437548986       0.231089653490362      -7.078580351650769E-002
  0.105363405133702       0.117499050487190      -0.665191152417815     
 -0.470939468096642       -1.27442066379393       0.794104854720404     
  0.374875791357073      -9.779653330862938E-002 -1.615022247206963E-002
  0.678091173145034       0.508588959114111      -2.736013022296338E-002
  7.796958807973768E-002  0.114522967821385       0.460321199210192     
  0.130519571824628      -8.468766927930028E-002  0.158809312660102     
  6.604994961872510E-002  0.315242522834285       0.474480040957083     
  0.480903526474554       0.224783495972769       0.440573436352645     
 -0.453719020768342      -0.121322751410890      -7.959407164975065E-003
  4.495442963013844E-002  0.183163314242588      -0.142332950852727     
 -2.670095367215488E-002  0.242257371356895      -0.434160288348063     
  0.803582563084043       0.316676613459845       0.211769801442462     
 -0.211416179254496      -4.167640583538453E-002 -6.093025974179925E-002
 -6.143287309663418E-003 -0.616648331041184      -0.442669146098160     
 -0.447812608886140      -0.478963334356251      -7.543520861037538E-002
 -0.287377050288469       0.142904234339840       0.561029863946407     
  0.156897107643570       0.398280087870397      -3.526637178793286E-002
 -0.120527332813052       0.320399232190786      -7.856295930189611E-002
  0.127849305310278       0.169291775622254      -0.296988189446181     
 -0.247715811342023       7.338649653369540E-002  0.477617014826610     
 -0.321485503563092      -0.199937164086065      -6.413963763503946E-002
 -0.461314441626327       0.416000762168042      -0.676998198185983     
 -0.206161607226612      -0.140955439471890       0.121896593925039     
  0.153537393759618       0.552467631886213       0.125789801151518     
 -0.364502798335657       0.528826443506181      -0.294814561735722     
  0.338310395455876      -0.152489412117721       0.454921231113083     
  0.787039746958106      -0.538175251869155      -0.600363860984926     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.2082376169032       -30.7592021145480       -27.7529612954043     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.8392642016016        11.0111665656614        11.4162815876840     
**************************************************
     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
--------------------------------------------------
  2.395601483604455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95582375770032       4.134008520557350E-002 -6.587891300348719E-002
  3.027553840083773E-002   8.06934310233807      -6.979714666817866E-002
 -2.347974910232729E-002 -2.424679675791608E-002   7.87080801236282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.173970121430130       0.120003333153626        7.82024671259345     
   4.22366776700600       4.780632942154713E-002   7.78551400740373     
  0.219639189231014        4.10199149532776        7.73329239632171     
   7.81419240485409        7.77605920025916        3.74704625312376     
   4.08732971782847        4.23186702572701        7.75250197290223     
   3.73453179239803        7.88801656763823        3.77899910357028     
   7.81166415985428        3.91208265497982        3.81938508408153     
   3.89243905570113        3.85581721536194        3.78788092617666     
   2.05018482159294        1.97597119700231        1.84936012333294     
   6.02794715580723        2.02054753234474        1.85089794163834     
   1.98321137640419        6.10113502447213        1.80531703882583     
   5.99095173752429        5.99503265004331        1.83960234724193     
   2.00582966633182        1.90692816992388        5.79581863794572     
   5.96742281247864        1.95843707002365        5.81189873342946     
   2.04097871917292        6.05687409293029        5.75046894917710     
   5.93311298531199        5.99448104413642        5.76419641397675     
   2.12759196008274        1.46493356130039        7.79924725798666     
   1.69208246955480        7.97762919790180        2.05367646290803     
  7.109309352351498E-003   2.31016391397198        1.47117633302225     
   5.54845575609114        2.21871353675835        7.77461017635923     
   6.25038691272942       5.904569142339503E-002   1.42621288406159     
   4.07078497346692        1.70260411876089        2.17652715042413     
   1.60797183627034        6.17350534589877        7.69269321776008     
   2.31415083724754        4.05726000028819        1.56831832674675     
   7.85950232030271        5.67872737256477        2.13141680895111     
   6.20618206219868        5.59175305183536        7.74415877726922     
   5.70321491480836        3.95978141005435        2.24279012021527     
   4.12538346650816        6.39591767901279        1.57148819274365     
   1.85728052992999        2.30596429606124        3.75264116279121     
   1.65442092390252        7.85680258003528        5.38667883620237     
  8.097167357313718E-002   2.22645684072449        6.09291216535714     
   6.39944302176822        1.70777827625404        3.74238589453365     
   6.35757195665362        8.05200548809622        5.92552892304437     
   3.96149880806610        1.62156372394134        5.51672198051393     
   2.45753765893804        5.77319437093283        3.88051513234895     
   2.37412142131128        4.12999057417594        6.09297134618820     
   7.89182929316970        5.59708236782097        5.43891334867885     
   5.77114212650898        6.29772785408933        3.81441795313298     
   5.61528907388786        3.96162209751096        5.42991155210967     
   3.97309078837336        6.43523096980086        6.15931703128116     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.938869740807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.668503300727401       4.029536483174260E-004 -0.268449873550965     
  4.730476295298074E-002  0.968382747968380       0.486711667585937     
 -8.020812840030508E-002 -6.236600072639646E-002  6.798977015639136E-002
 -0.578026987590211       0.431038474777167       4.657307226476276E-002
  0.171817939956842      -0.378125245342916       2.214457150911424E-002
  0.889075556496252       0.416652846558929      -0.105826190402233     
 -0.149660200956778      -0.784631853978586      -0.367451248351791     
 -0.263650857163885      -0.524760703966548       0.151501862621069     
 -0.227165136012858       0.259589836235444      -3.029401350511515E-002
 -0.341360336877208      -0.278636593546699      -0.323377761934921     
  0.328176483718764       -1.47065147659556       9.302614077006847E-002
 -3.144206303196473E-002  0.156526033577228      -6.064391564324319E-002
  0.185773886821862       0.443154965064896      -0.134930660959142     
  0.121828230088324       0.151035098192651      -0.627816258669873     
 -0.466909598858682       -1.54598717179642       0.651890181363791     
  0.581209653496612      -3.955402178595798E-002 -3.313452435120282E-002
  0.823275234407819       0.416699838047355      -0.168460591660895     
  4.494213210885198E-002  0.215042173734162       0.541516240746579     
  3.975524689730411E-002 -0.192069705400434       0.393597323540447     
  7.572738521284487E-002  0.290623960644482       0.487091027628504     
  0.447905036409392       0.149057124123622       0.467454716451085     
 -0.476282648180388      -0.175568329895557       3.603369478093327E-003
 -1.664289575873425E-002  0.443935237879859       1.428283069532130E-002
  3.874721448849225E-002  0.209895694200720      -0.310382954629763     
  0.571930671411362       0.418432081992354       5.004337353864095E-002
 -0.222317974389410       8.860953357020794E-002 -1.990597943431828E-002
  0.157466992952581      -0.494855519713997      -0.451821277049712     
 -0.428877783081800      -0.324346999559716      -0.137410003481002     
 -0.276187454849160       1.721103266360370E-002  0.528176061882770     
  9.289769999015091E-002  0.697602863034766      -1.662547815280245E-002
 -0.123930749980813       0.209270200896541      -2.665235961517316E-003
  0.197317552813634       0.116216243335371      -0.313870721723463     
 -0.152652638163472      -3.449641037355002E-002  0.466954484900625     
 -0.354505816045351      -0.177279775944881      -2.010156032015806E-002
 -0.423293920828824       0.321311174936773      -0.499618049639097     
 -0.208203756842696      -0.294655244596786      -6.121931600014371E-002
  0.178007675133010       0.531010817174149       7.800896436840395E-002
 -0.494741312368503       0.562461756296668      -0.475640722372017     
  0.226718315696628      -0.225355390225827       0.439359238590664     
  0.764956446696283      -0.519185190476508      -0.533625691449915     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3055183537812       -27.2466334451634       -24.8031993728878     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5677196271166        9.99517583498328        9.71855160061971     
**************************************************
     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
--------------------------------------------------
  2.395601483604455E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95132734749898       4.944085525003348E-002 -5.882036647308778E-002
  3.026085860508667E-002   8.06745709848999      -6.722211302418427E-002
 -2.346569015630003E-002 -2.423227852802052E-002   7.86609521657243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.172776752568708       0.123744505305074        7.80779714817671     
   4.22472030109942       5.366749355713792E-002   7.78442571413009     
  0.222658947494366        4.09341720492189        7.73574059824662     
   7.80547103965418        7.77571186862528        3.74386962576966     
   4.08908884080517        4.24159438889731        7.75213421382077     
   3.72565396951209        7.89294462737222        3.77754096012531     
   7.80356518578723        3.91381626970553        3.81856295735523     
   3.89402394537832        3.85307771980331        3.78519735359990     
   2.05910255763450        1.98649906682519        1.85580378680180     
   6.02748896161305        2.02474246572318        1.86461798225890     
   1.97288695018275        6.09473480187109        1.81386944271473     
   5.97511482704767        5.99307135446131        1.84207124203377     
   2.00735854283804        1.89531769182794        5.79818922671655     
   5.96280863833983        1.96732360611075        5.81256499602781     
   2.03685390764172        6.05711602151262        5.75789039490872     
   5.92039872145746        5.99367019546803        5.76553404094729     
   2.12125807735729        1.48627455098570        7.81536443987595     
   1.69394059378996        7.98400781968641        2.05052081624480     
  5.029108699431801E-003   2.31918109646736        1.45010792857983     
   5.53513097487335        2.23035358452434        7.78506298933355     
   6.25908122942492       7.736374009244185E-002   1.43301646290552     
   4.06586738779274        1.70602916670807        2.18327142542143     
   1.61767195735906        6.15875920232531        7.68099183067027     
   2.30038157589372        4.05619868857945        1.55170056398421     
   7.87160522774136        5.67593760900947        2.15285970446669     
   6.18981093976335        5.57899922332585        7.74391801991041     
   5.67913269371353        3.93714497657005        2.24361808835533     
   4.11260356412909        6.37099132593084        1.58167878378372     
   1.85653050367830        2.33252959190141        3.75408457958312     
   1.65572921684284        7.85390145010363        5.38294489936300     
  6.671269921462607E-002   2.24003207610405        6.06881853207126     
   6.39448762404041        1.71768343213013        3.73703585195345     
   6.33461863863963        8.06047471853820        5.94774400819384     
   3.96962217384576        1.62067685221390        5.51288358072809     
   2.44133655372642        5.79044368896367        3.85870860095368     
   2.37699469612328        4.15087937755267        6.11130973367567     
   7.89690583412527        5.62311112790042        5.44978541248881     
   5.78022786119875        6.30896600817517        3.82577829634942     
   5.62856255101479        3.97991839517106        5.43121710062471     
   3.97264363962167        6.44641619093523        6.13410029132577     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.993725851309     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.606445688891668      -1.293279410408445E-002 -0.222649523689974     
  5.699309406890087E-002  0.947360156790501       0.437422297814302     
 -5.897654609569582E-002 -1.055488513671693E-002 -7.462820145697288E-002
 -0.512974104672761       0.364823486432938       0.127460360611459     
  8.431204018877052E-002 -0.470516890623824       5.000500372584255E-002
  0.902341213410597       0.306409476913934      -5.259471480271832E-002
 -9.486833120408047E-002 -0.656824930743197      -0.177544213908311     
 -0.382515244274750      -0.380007006577205       0.251994989815979     
 -0.367715903029399       0.232899144957779      -9.902172373015214E-002
 -0.418345213527306      -0.278735554383961      -0.579193682563699     
  0.337579251616743       -1.39204020789564       2.506164551059014E-003
  0.261256946604345       0.103510952271396       3.988229409988921E-002
  0.103953858002075       0.601218418226732      -0.177122111204742     
  0.131034974087432       0.161340417519052      -0.543448020193370     
 -0.450372731240499       -1.58065518746668       0.396831289346885     
  0.765527271967537       4.986644256946787E-002 -5.074477211993714E-002
  0.851802191549839       0.305976111620484      -0.336655605300741     
  2.735450525550347E-002  0.206148198744562       0.547173409533853     
 -1.538775817575498E-002 -0.279343907217788       0.574652385291555     
  8.757536831765253E-002  0.212345251433818       0.433896438285838     
  0.358804878696216       5.825853800202001E-002  0.445830446159459     
 -0.449931801534504      -0.218438431461504       2.611839640121083E-002
 -6.723746166665352E-002  0.662568910477661       0.209707426051629     
  9.145015350129379E-002  0.138460925669202      -0.165947386795324     
  0.245688180521734       0.484944698267239      -0.116284678574653     
 -0.181676151560680       0.215673383031550       6.011079313127608E-002
  0.300302520297495      -0.281656591539911      -0.407125413141987     
 -0.347937404927079      -0.168041915004719      -0.203642873236620     
 -0.234002869051113      -6.540692808238729E-002  0.450587323061811     
  5.104827857120577E-002  0.840109524042937       4.010557500795002E-002
 -6.551205805117376E-002  9.341960847804101E-002  8.972795994946717E-002
  0.226870403245739       6.800074524219307E-002 -0.253142371339508     
 -6.489043533957076E-002 -6.652004109814408E-002  0.436968293835192     
 -0.357657721779740      -0.116844657776539       1.336144832057838E-002
 -0.340854061014508       0.155770139851141      -0.231859454806510     
 -0.206550044164064      -0.431681102590435      -0.246554266402750     
  0.147327114069354       0.452390855600612       7.654256268983767E-003
 -0.557953046109913       0.520388293811037      -0.628008166326488     
  0.104892067907432      -0.314316866456984       0.355241682110938     
  0.652257498218914      -0.460991523323371      -0.406331626743902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.3670167946938       -24.1428117365962       -21.6985423934182     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.2887745706635        8.98097203940976        7.97001051130770     
**************************************************
     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
--------------------------------------------------
  2.419755101178537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94513854341036       6.050065821987213E-002 -5.026451294343589E-002
  3.023859649799467E-002   8.06469136802462      -6.319864569276817E-002
 -2.344529514748167E-002 -2.421121724536430E-002   7.85925846555434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.169702175857340       0.128539720002772        7.79111063359511     
   4.22510223282694       6.320391693593451E-002   7.78283726883398     
  0.226729229747526        4.08317876187033        7.73692259999481     
   7.79254430603659        7.77720392666534        3.74023580839999     
   4.09138504513381        4.25288087089028        7.75115831049262     
   3.71600802954769        7.89926507481957        3.77634088124771     
   7.79248065834182        3.91547172550926        3.81747318451941     
   3.89381245461986        3.85001288769447        3.78191904054427     
   2.06749516695768        2.00128196794096        1.86229190297987     
   6.02440624273886        2.02897153348045        1.87755435607129     
   1.96317853174564        6.07866614411684        1.82562319719427     
   5.95770296659581        5.99245184002105        1.84548340782283     
   2.01032913378221        1.88475622369711        5.79980310975081     
   5.95772004402177        1.98038374481717        5.80921955299662     
   2.02900822371643        6.04888645664974        5.76933384875995     
   5.90875743225723        5.99348822629153        5.76589896061833     
   2.12941535286449        1.51695219458048        7.82639006816450     
   1.69661510724313        7.99473418819103        2.05986487709641     
   7.94410219901028        2.38758086586868        1.38710053037840     
   5.51944462097330        2.25053809047521        7.80067203290787     
   6.27475456702255       9.761415554316595E-002   1.44979643144091     
   4.05512243485091        1.70949106738413        2.19270401500236     
   1.62759726907240        6.15508155193148        7.66973610501968     
   2.28341621619610        4.06033943902547        1.52944324245393     
   7.88897712013743        5.68086710963185        2.17487126401977     
   6.16461898924039        5.56565791643422        7.74232602329082     
   5.65477389055206        3.90711799103115        2.23824395078703     
   4.08829981714820        6.33998164692473        1.58851775965435     
   1.85107845267954        2.36402284003939        3.76604189402408     
   1.65772492059449        7.86458739318852        5.37844068782217     
  4.627400840743648E-002   2.25697403447051        6.04208278015424     
   6.39326903373612        1.73206995674823        3.72826310718170     
   6.30936099030087        8.06810314608801        5.98316276565837     
   3.97296627716953        1.62211252804488        5.51045395090085     
   2.41681615582982        5.81238593391771        3.82856026272798     
   2.37674827016776        4.16922392418743        6.12748585018685     
   7.90961592934187        5.66324902086709        5.46371223319172     
   5.77807173844205        6.33211741192338        3.83126162826899     
   5.64527663971605        3.99935863529282        5.43938864578999     
   3.97895998456990        6.45020339362332        6.09517776645735     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.095984470317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.460499859426433       8.810056330409356E-003 -0.152200004581021     
  5.693660396662405E-002  0.871056585592798       0.329018967087354     
 -9.016471220005982E-002  5.295801343306215E-002 -0.223948574438904     
 -0.345160660428512       0.333346265962407       0.207483157292353     
  8.147352634451720E-003 -0.593372495067044       6.209610616114725E-002
  0.835524167765705       0.174174341813877       7.359081414022250E-003
 -1.785168338987280E-002 -0.528286231479328       1.688674467631956E-002
 -0.483954876229837      -0.211457037614784       0.372664349860777     
 -0.530017214054671       0.140738356498558      -0.109089524246801     
 -0.471634678764162      -0.286176816042248      -0.836729597089350     
  0.343125291598211       -1.07927281809383      -0.105971978523918     
  0.469040789673310       7.114512130589777E-002  0.103297332221758     
 -2.542122820621905E-002  0.718427938502364      -0.218581514623344     
  0.116132588930317       0.140495270991218      -0.392584202552175     
 -0.411749494271994       -1.24018932199757       4.629046100265641E-004
  0.914538097369002       0.188711695243484      -7.110799474706887E-002
  0.752778992260117       0.149039092629529      -0.483505899264425     
  1.859036230136873E-002  5.578667717217142E-002  0.457387656706832     
 -3.068009216505997E-003 -0.343883291107204       0.691950073914262     
  0.102376127346718       5.083172131831048E-002  0.335972045389483     
  0.202262978539097      -6.092950000491829E-002  0.353258713604509     
 -0.374036413615779      -0.247664308021877       5.006011811028534E-002
 -0.109973868038016       0.814969095987667       0.446001282013120     
  0.132543407577890       5.876954829473523E-002  3.050684793262078E-002
 -0.127935980395995       0.498145895521423      -0.282607266446652     
 -4.646248004520338E-002  0.359882761116796       0.159241269174469     
  0.404164201609107       7.865835103348907E-002 -0.279882013941320     
 -0.179487941204064       7.074845699199584E-003 -0.255493584804607     
 -0.153831343883861      -0.106987615607711       0.274981276907035     
  5.233094234593577E-002  0.722143084536731       0.151661897712288     
  7.396541373406203E-002 -1.783191874650151E-002  0.226999705963183     
  0.218052488760765       1.481561155892365E-002 -0.115378386053665     
  8.605415965553890E-003 -7.329541235772288E-002  0.368577295786929     
 -0.296250945985905      -3.566912923592307E-002  2.764141953587794E-002
 -0.220322722114800      -8.560461876071256E-002  0.113037411607009     
 -0.220135752060101      -0.551972500918509      -0.426059286791050     
  3.723672132049594E-002  0.293621864343252      -8.425165657836743E-002
 -0.547742796225862       0.389798839747176      -0.706071361167365     
 -4.132617265696664E-002 -0.379168654723683       0.174530102229220     
  0.417269069449429      -0.362722003615272      -0.184624477942906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.1468555420609       -21.6492940808602       -18.1482662649016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.7705692250781        8.01334655054896        5.72895660269380     
**************************************************
     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
--------------------------------------------------
  2.419755101178537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93945018305779       7.046787409376139E-002 -4.292426543979522E-002
  3.021612410303955E-002   8.06169463596908      -5.939407058692906E-002
 -2.342631580041157E-002 -2.419161787191927E-002   7.85289626822764     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165968540919094       0.132558908588926        7.77566364596971     
   4.22443935122124       7.263824824141728E-002   7.78176251591090     
  0.229737750110167        4.07438185656045        7.73698272904569     
   7.78047067694208        7.77873240043331        3.73859384858914     
   4.09325382992278        4.26140783391309        7.75035152487244     
   3.70887984010144        7.90381088473592        3.77611199819474     
   7.78270687802816        3.91633026431743        3.81645862415093     
   3.89213939363113        3.84756505478522        3.77915042444064     
   2.07245179891566        2.01430602377216        1.86685393703499     
   6.01954974313527        2.03084895323287        1.88408670622945     
   1.95726902872102        6.05912325052620        1.83513730187206     
   5.94505592267669        5.99227947663062        1.84916872222499     
   2.01290700396533        1.87952615971167        5.79980440518557     
   5.95299776326976        1.99171862915777        5.80412219375805     
   2.01916189200195        6.03665575245019        5.77835531875077     
   5.90222366570965        5.99491824248262        5.76452565546726     
   2.14763924312847        1.54617925149162        7.82667604156799     
   1.69804352002839        8.00370996336384        2.07554693129281     
   7.93126203554400        2.39773705112027        1.39406211301981     
   5.52961365416799        2.29530034457132      -3.767166209337050E-002
   6.28991287160214       0.114438325419401        1.46974135570170     
   4.04446675757659        1.70852525680013        2.20254570391488     
   1.63203323241451        6.16313398258298        7.66592729518283     
   2.27056234839395        4.06490104716653        1.51170085878485     
   7.90261441140782        5.69539093184102        2.18750384992491     
   6.14096221020967        5.55815703754589        7.74103290939384     
   5.63900093033305        3.88311518174961        2.22699971096856     
   4.06126500259036        6.31676049327934        1.58990217824858     
   1.84433441965705        2.38973436569997        3.78022480210095     
   1.65669301548172        7.88197908604941        5.37717141202102     
  2.976281358608113E-002   2.27230405101106        6.02267264245101     
   6.39632905504345        1.74508253939159        3.71973635299463     
   6.29089964580056        8.07015751943579        6.01867964733828     
   3.97030740324427        1.62511965639103        5.51032331963051     
   2.39303523585599        5.82859119125189        3.80580969197222     
   2.37422973001541        4.17559238148514        6.13263508388878     
   7.92479901155413        5.70190546166900        5.47453466687624     
   5.76546844458348        6.35607049215901        3.82857732908618     
   5.65712731649185        4.01046635109121        5.44815449533406     
   3.98750487529378        6.44573566261907        6.05915663963416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.173110968673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.318765099449829       3.566217225763123E-002 -6.712338557335518E-002
  5.011220405014574E-002  0.784821926014385       0.219260986045787     
 -0.152188300211581       9.748791650914537E-002 -0.314384499121447     
 -0.164821125807881       0.340097987051623       0.232228845729182     
 -4.239355290167996E-002 -0.692759470074276       3.990385158979791E-002
  0.730923458982107       6.309493561712433E-002  4.468145419427927E-002
  4.139411883894294E-002 -0.441793436983690       0.131868610118121     
 -0.515839417730971      -9.080473817021940E-002  0.456204837472751     
 -0.649984909480511       7.807406358975383E-003 -0.105854386987975     
 -0.477503777963558      -0.302311248774096      -0.978392863424022     
  0.342806489647930      -0.667811374383064      -0.191554125856553     
  0.509229634700212       8.573295207536019E-002  0.100855947474471     
 -0.130620105188231       0.791774733003479      -0.241271683741850     
  8.225232287840308E-002  0.102332278442201      -0.262369430499175     
 -0.333717635890829      -0.779382354961520      -0.304899905446330     
  0.969034804736315       0.296812744421253      -7.735007997244819E-002
  0.589020777692963       2.576486752228184E-002 -0.531854176073804     
  2.573874607543373E-002 -9.387817065273736E-002  0.335921350286582     
  5.696965247906219E-002 -0.322425202103248       0.685045455557810     
  0.125391654709644      -0.118225088709214       0.237995620241395     
  5.311235212865707E-002 -0.176551613721170       0.226840842783217     
 -0.273489154299953      -0.236902819607030       6.177380614165220E-002
 -0.113672424940221       0.809252651939052       0.548466108002299     
  0.136839378107797       7.488045628564298E-004  0.180485312858597     
 -0.393665534693346       0.412424354600991      -0.356044244395558     
  0.116884891034272       0.447187058575732       0.223400411424545     
  0.421776387199678       0.424780669149163      -0.114502121495353     
  8.846055132034033E-003  0.112581766816613      -0.263578058746655     
 -7.791051268365777E-002 -0.113865147211995       0.123116683010212     
  9.430609533108604E-002  0.481458194711082       0.245900142514806     
  0.202172633461895      -9.141307086106473E-002  0.337672829120958     
  0.177805670765689      -1.281851242574435E-002  3.317069532917145E-002
  4.349420931629439E-002 -4.710772171168375E-002  0.287158553440489     
 -0.196466619029683       2.585017718463189E-002  1.887107634974065E-002
 -0.117460047699287      -0.282144910370442       0.369092351610138     
 -0.251009003381089      -0.580647694710485      -0.492575410454862     
 -0.109924616894356       0.116258292226857      -0.152507457932033     
 -0.467041336871169       0.239272919151564      -0.681521395479576     
 -0.127209457884952      -0.367348486179079       4.756768927390456E-003
  0.145813819631336      -0.284860963776074       1.325216207364192E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.0047515209091       -19.4743255339576       -14.8323197064476     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0496265798762        7.44172258395470        4.12467973836344     
**************************************************
     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
--------------------------------------------------
  2.419755101178537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93387141490806       8.150360082166437E-002 -3.474515489970779E-002
  3.019157641329609E-002   8.05843113140093      -5.522564468068615E-002
 -2.340551403535502E-002 -2.417013654486432E-002   7.84592316564649     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.161672868729999       0.136608271875788        7.75956437350492     
   4.22376638101125       8.449946610851790E-002   7.78096304196844     
  0.231899806903748        4.06536178093965        7.73570106628336     
   7.76855814260183        7.78114100407077        3.73849780199991     
   4.09491305433608        4.26898688613307        7.74928173914581     
   3.70327582670832        7.90841742878688        3.77695364085907     
   7.77302491740606        3.91705586137208        3.81655985759256     
   3.88947855673636        3.84571121402297        3.77727916310635     
   2.07501323101173        2.02726283081650        1.87050135384826     
   6.01297006700867        2.03280295746735        1.88697354449860     
   1.95343771452572        6.03651609979529        1.84437910789443     
   5.93482103597323        5.99281269294762        1.85463633090881     
   2.01507980474181        1.87830973600004        5.79772490038877     
   5.94882009635912        2.00378646585313        5.79807339458286     
   2.00779262839469        6.02245383662079        5.78596174976781     
   5.89987862504537        5.99874507587535        5.76304726955791     
   2.17693769056330        1.57636653373994        7.81875468331896     
   1.69762337825446        8.01172882305008        2.09696796458067     
   7.91749890878339        2.40373864442765        1.41359004990960     
   5.51777440587634        2.31574052433340      -1.383720012527843E-002
   6.30698954959274       0.131767850244561        1.49405239174319     
   4.03294808408837        1.70592626782432        2.21332629347335     
   1.63353826508593        6.18273745575306        7.66958230824823     
   2.26316568349921        4.07017389183899        1.49623057309684     
   7.91287912641399        5.71720039558523        2.19570231987535     
   6.12028136318067        5.55677289463203        7.74006221916949     
   5.62909455584302        3.86499315571509        2.21363658513371     
   4.03066309369540        6.29653476291511        1.58745209774298     
   1.83767795901882        2.41409211025999        3.79658287000401     
   1.65489644508398        7.90243211869720        5.38002844241396     
  1.415481902889695E-002   2.28903203705145        6.00687029843662     
   6.40147761516496        1.75751257579118        3.71314921090478     
   6.27437620399707        8.07101720401308        6.06056102390745     
   3.96545709099956        1.63104340121205        5.51103607388646     
   2.36841712354006        5.84006924045848        3.78758124345528     
   2.37038650533728        4.17203920715532        6.13180425252063     
  6.609381975435458E-003   5.66234517441234        5.51810099751026     
   5.74498069400315        6.38427652601082        3.82044060271589     
   5.66662877323133        4.01787961112893        5.45583895475302     
   3.99604647755246        6.43374897307401        6.02287398407243     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.216169710067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161622927605702       5.133742688117868E-002  4.273398737530796E-002
  2.002979853085593E-002  0.661130164290830       0.115912518482356     
 -0.219843697204093       0.146888644706198      -0.353997734518556     
  2.991385640839789E-002  0.378018396928886       0.224649375531014     
 -8.667324639746109E-002 -0.761222063563790      -1.109126992422517E-002
  0.593781149000712      -4.672021584254101E-002  6.497476343875791E-002
  8.973816434545258E-002 -0.368298210348388       0.191588997456272     
 -0.511868546899454       1.196393570181477E-002  0.518165373517541     
 -0.736057166094695      -0.163919409706653      -0.100890287625705     
 -0.442399183843084      -0.330379545834359      -0.988695717786424     
  0.340583429551159      -0.206077026848766      -0.268204452621038     
  0.461653938922957       0.127730622671613       4.731825494162507E-002
 -0.206924551324107       0.853829693342219      -0.242136919859174     
  2.681510139630612E-002  4.994559904107033E-002 -0.147161949625206     
 -0.200793999727936      -0.311765877143793      -0.522020606310486     
  0.939340267831935       0.384479482248643      -7.975865678648693E-002
  0.357040370936591      -7.838642313528338E-002 -0.508949888348431     
  4.520431869347271E-002 -0.218270859292420       0.197423461437545     
  0.179063264047751      -0.225868576404562       0.569089183132261     
  0.164121316393676      -0.284181546118858       8.508694573917805E-002
 -0.108041702035899      -0.300714009227353       7.118545202733134E-002
 -0.154946661583694      -0.203165539826730       6.381138696792935E-002
 -0.101886766054369       0.671070331544430       0.545104080101020     
  9.245861172730284E-002 -5.747490228518583E-002  0.307812721749939     
 -0.581454002050583       0.262554959050873      -0.375790942425166     
  0.286331318201739       0.490627493234226       0.263876599667024     
  0.382012274429484       0.752101925411578       7.457788587626718E-002
  0.214695750813262       0.200094268441365      -0.241778136236594     
 -9.273306784341406E-003 -0.115103851701118      -1.551884006611702E-002
  0.137822936204475       0.231145395142523       0.304109271905277     
  0.340843900899511      -0.158962431661882       0.441555989385843     
  0.107278300927470      -1.816312464644135E-002  0.192783218547412     
  5.371949969996626E-002  2.651662752290954E-002  0.173533699083315     
 -8.237692673776102E-002  7.029397700238127E-002 -5.271937706350716E-003
 -2.041815805787767E-002 -0.446216674047379       0.560240078177936     
 -0.305812200107547      -0.524346361387208      -0.483001833578749     
 -0.300106437930976      -8.514172692923211E-002 -0.194137004834250     
 -0.332946828926011       7.588961822447775E-002 -0.572681798453585     
 -0.173008750468421      -0.337179739372879      -0.142865305107191     
 -0.111930412421526      -0.205492926502234       0.217442541347852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.57554693555713       -17.2153611467724       -11.5310385380733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.1319423685170        7.10982649900777        2.93023776756350     
**************************************************
     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
--------------------------------------------------
  2.419755101178537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92823032834082       9.372110753291948E-002 -2.667074793240615E-002
  3.016748695426680E-002   8.05531287531960      -5.102928941179223E-002
 -2.338530731943207E-002 -2.414926970629583E-002   7.83914953357336     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.157543815381081       0.140855003168349        7.74347171300121     
   4.22320674071903       9.777963064824444E-002   7.78064654962387     
  0.233634423247755        4.05682084969845        7.73359577202468     
   7.75695504989715        7.78500677967733        3.73861881167144     
   4.09583470020698        4.27562834046054        7.74863119541451     
   3.69835221604450        7.91332772759895        3.77844805713893     
   7.76301362009835        3.91852836118677        3.81696543002697     
   3.88596158526667        3.84478160161493        3.77634208504505     
   2.07468938441835        2.03950164085920        1.87348605514394     
   6.00457049896903        2.03483883612097        1.88556774975605     
   1.95152806716680        6.01382114990013        1.85408109683453     
   5.92664779268244        5.99388789027719        1.86030609392115     
   2.01631504285493        1.88137922643974        5.79455962624738     
   5.94455750115981        2.01695292016532        5.79101809997598     
   1.99543341617274        6.00778375233338        5.79099413126595     
   5.90194547648618        6.00465035753122        5.76071433048299     
   2.21227329425281        1.60526632743709        7.80365677096328     
   1.69535746569170        8.01713684063308        2.12144748351229     
   7.90335690091843        2.40565957318496        1.44326642299865     
   5.51096145003318        2.33191252165615       1.244722167057122E-002
   6.32120998333509       0.146135810213152        1.52085828589805     
   4.02167239951276        1.70136917641975        2.22543557855220     
   1.63172612873007        6.21347435897531        7.68377994451914     
   2.26097686395184        4.07480409344208        1.48457643506912     
   7.91868367390674        5.74593266624357        2.19733153783338     
   6.10441366031776        5.56238759572358        7.73908997045183     
   5.62465033233274        3.85565957311176        2.19888735612509     
   3.99890435034283        6.28041829510337        1.58114908651138     
   1.83159733042879        2.43512600455009        3.81244624512460     
   1.65450434056063        7.92326587233928        5.38678814877340     
  1.520533762176978E-003   2.30357059930604        5.99569578614504     
   6.40779209356600        1.77268359026661        3.71057246164800     
   6.25939364469931        8.07497655923522        6.10463559397293     
   3.96114017970006        1.64034191988032        5.51123941509861     
   2.34321279039787        5.84498459722933        3.77583737733968     
   2.36411318725790        4.15852556382822        6.12505296119613     
  2.642261247629342E-002   5.69279385767805        5.51517616677345     
   5.71973742668917        6.41402052166202        3.80656523997758     
   5.67309766291605        4.02193878385002        5.46215208342002     
   4.00042319481503        6.41686566924462        5.98925723907844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.214722092649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.012805132643299E-002  5.382317001468005E-002  0.171423025539754     
 -3.790000517330133E-002  0.514894427094292       1.749905636703623E-002
 -0.282506083629551       0.188027873127875      -0.348452096840606     
  0.209642447475058       0.458027022209311       0.200396126096853     
 -0.112743476876645      -0.796534960316659      -0.104835979731980     
  0.441083161131769      -0.136917555235816       8.952224411418275E-002
  0.130929790382466      -0.325052782070964       0.214904928312664     
 -0.478983348420909       8.127942156188794E-002  0.568462453015995     
 -0.778707053271809      -0.357174186038838      -0.102968917788472     
 -0.363887946871655      -0.357075916295151      -0.821912607177270     
  0.315405053339185       0.251838592941852      -0.323426366078237     
  0.370795403180612       0.187032620855633      -3.996581071903081E-002
 -0.234908029236140       0.902251675287644      -0.235186773014433     
 -2.540129540895705E-002 -1.883227662360348E-002 -4.045856402145574E-002
 -1.202567214975432E-002  0.101831035340814      -0.611035120167433     
  0.814222024174797       0.454859494398184      -6.958070323127380E-002
  0.107593666353097      -0.151542589214717      -0.438515222130299     
  7.675833029002468E-002 -0.292038756211844       7.352190215685150E-002
  0.339351271915850      -6.515248570769158E-002  0.364336498238334     
  0.184125779185436      -0.400601463774942      -0.118891046858621     
 -0.252385201903678      -0.395228963847860      -9.178777496701256E-002
 -2.524139268268015E-002 -0.139783468486560       4.274151925453337E-002
 -7.014029397478337E-002  0.398895661728527       0.452388793902673     
  1.097438615293182E-002 -0.108487342695693       0.395197804421194     
 -0.629329749590914       7.574571535898909E-002 -0.360095765423417     
  0.423476114032508       0.479284146839081       0.294981273766537     
  0.301546695108034        1.00717513466556       0.255486009609444     
  0.350827867723388       0.256510338697006      -0.190382626317096     
  4.144592001381651E-002 -0.110480941198497      -9.377469181701986E-002
  0.162443357827266       2.927993875831467E-002  0.316728352754415     
  0.472726136155407      -0.203049719084786       0.530861414644701     
  1.675537536357761E-002 -2.136187037193272E-002  0.298197572429755     
  4.019152242778228E-002  0.106879846623257       2.088561859239251E-002
 -8.645470082776687E-004  9.572728203120480E-002 -3.965304880722551E-002
  5.717432032974804E-002 -0.565888580834689       0.600189285461749     
 -0.367193459590565      -0.392028586847697      -0.392597579983230     
 -0.536573874839842      -0.284603320310451      -0.199151105232889     
 -0.164081937397714      -8.249671289338301E-002 -0.409286080841391     
 -0.187601788626685      -0.293728948737183      -0.260117453044478     
 -0.278327197128057      -0.141040611306720       0.399188233480553     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.64384620100473       -14.6559866397973       -8.12481271396178     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9506206252043        7.08510128456488        2.10820152042227     
**************************************************
     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
--------------------------------------------------
  2.419755101178537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92277829187798       0.106328820053482      -1.856394720916622E-002
  3.014527687873730E-002   8.05260651444194      -4.694888684631850E-002
 -2.336311606922126E-002 -2.412635350172118E-002   7.83171065212671     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.153913454293572       0.144565605499928        7.72666799637939     
   4.22256625302178       0.112207268939043        7.77946434657066     
  0.234888386369058        4.04948334674129        7.73023985072997     
   7.74592791888217        7.78950055062596        3.73843054858213     
   4.09667142090594        4.28131002763945        7.74749599811595     
   3.69342151964675        7.91825837087728        3.77966196625683     
   7.75346656107171        3.92022458556317        3.81695656073561     
   3.88170767908515        3.84492962979618        3.77575920183755     
   2.07194865307090        2.04983168358799        1.87521461069998     
   5.99529502258245        2.03627018002324        1.87972529844991     
   1.95082687408677        5.99243120073807        1.86347038581761     
   5.92049590324945        5.99604449099333        1.86604590303831     
   2.01598478907481        1.88851779687282        5.79028547116391     
   5.94142673029078        2.02990804807350        5.78333963395819     
   1.98338969090811        5.99367843505290        5.79244697424538     
   5.90756027460970        6.01260645923926        5.75739166848167     
   2.25032376738838        1.63147715841890        7.78266290948908     
   1.69172815818934        8.01967937091287        2.14712399169291     
   7.89116737481183        2.40480112908805        1.47891962705207     
   5.50780379629757        2.34102099976845       3.717568849280038E-002
   6.33140862557185       0.156739547980026        1.54774266400833     
   4.01060497079965        1.69570102489105        2.23810081300979     
   1.62611605804199        6.25031258993003        7.70442394913777     
   2.26158712430804        4.07574907062655        1.47829752812174     
   7.91852432239711        5.77767796027261        2.19181425945458     
   6.09386399180155        5.57663983762223        7.73964182276453     
   5.62457361217206        3.85828344651069        2.18679481433883     
   3.96889943916282        6.26920066221203        1.57205569821320     
   1.82745848440446        2.45388994974984        3.82528648447922     
   1.65655838046828        7.94289932690972        5.39809825914188     
 -7.031583783256444E-003   2.31480094993727        5.98975371114806     
   6.41390558701710        1.78729877432864        3.71022738973106     
   6.24578525360234        8.08257743093871        6.14632870568679     
   3.96017675957348        1.65339658109848        5.50954879940033     
   2.31934629784628        5.84258507808419        3.76995867232674     
   2.35297166533763        4.13866080869333        6.11341927469630     
  4.126422543522319E-002   5.72165883963459        5.50882704295494     
   5.69342912751064        6.44300264695521        3.78729330566222     
   5.67593651038140        4.02191754472698        5.46594498150990     
   3.99993534065336        6.39744145805269        5.96044867314649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.170298118217     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.493320941717444E-002  4.653472992606783E-002  0.301820466963609     
 -0.115517339323515       0.349180836161620      -7.072987645331466E-002
 -0.339845465813622       0.231680169715826      -0.316650722356738     
  0.363823426073239       0.566862871592801       0.176876025695523     
 -0.120926932111312      -0.800501228223834      -0.235530564756092     
  0.290677158877180      -0.202897137061948       0.133296143095763     
  0.155428585324334      -0.298035941951173       0.212401043191230     
 -0.427002156960037       0.120249360607368       0.619916628025771     
 -0.787832841738345      -0.552891542675347      -0.105663158455274     
 -0.252500086202316      -0.328932398023938      -0.463076261599441     
  0.261928849984409       0.686710637620260      -0.360651601194158     
  0.265419900584875       0.248690195509741      -0.149287350380780     
 -0.197307736109562       0.922801048649314      -0.229914742252838     
 -7.697167593567343E-002 -9.407221045247748E-002  3.403962486685358E-002
  0.206744963368224       0.437356352772551      -0.590779055556451     
  0.617126660321413       0.496619535952789      -5.335224725511063E-002
 -0.138164051247128      -0.191588933900636      -0.307690508652981     
  0.119952726660163      -0.315580594263658      -2.626066666661703E-002
  0.494649384674066       0.119691412755289       0.106027050985572     
  0.183906262767791      -0.434959682148980      -0.337671597181722     
 -0.376010821107452      -0.438674568408207      -0.252773554643871     
  0.112733243048683      -4.969134307653891E-002 -1.149897113736935E-002
 -2.345793452371899E-002  4.448376843464159E-002  0.365349231235579     
 -8.178964603424796E-002 -0.124382200803840       0.429696558927886     
 -0.573401829308394      -0.131004663126220      -0.300160731542345     
  0.505466280990335       0.404159118204568       0.297060131539614     
  0.217476504720622        1.09556699162423       0.373523464509330     
  0.441131528019984       0.279373254822325      -0.119796131418910     
  6.333402447815077E-002 -0.122005026140682      -0.137078286142162     
  0.161556451970600      -8.880719318792495E-002  0.275648853119032     
  0.554948849210915      -0.231441549127502       0.589104355138098     
 -7.980551098656449E-002 -1.327382207049621E-002  0.356064447875697     
  1.547327212164083E-002  0.171574071937237      -0.157189214521507     
  4.019294292175633E-002  0.100107725138928      -8.180490611109162E-002
  0.117307929050318      -0.634163990185231       0.460533805305556     
 -0.396874371024808      -0.253033922431891      -0.236525666110408     
 -0.799444595858512      -0.469174850525500      -0.181689523315387     
  8.556496786836464E-003 -0.225228983359553      -0.199299596103459     
 -0.168706607651034      -0.214371085002369      -0.328184866241747     
 -0.327109918447026      -0.100082863883110       0.540146148444564     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.06324670993101       -12.1682464920571       -4.22216573775538     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.4116450814907        6.98598471286774        1.22183173520625     
**************************************************
     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
--------------------------------------------------
  2.456210306949367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91765629764004       0.119014673248789      -1.003868280802235E-002
  3.012530594143932E-002   8.05013162273665      -4.333173774123959E-002
 -2.334212286441227E-002 -2.410467448087150E-002   7.82467337571151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150364235728021       0.148375766055171        7.71042615396607     
   4.22161787293393       0.127401580377063        7.77893668872733     
  0.235475944205223        4.04350134262519        7.72567833270301     
   7.73613527931327        7.79484890570941        3.73856816336464     
   4.09701008326343        4.28612848412164        7.74622877398120     
   3.68840543045219        7.92348944994502        3.78112816238179     
   7.74494403070628        3.92210562268380        3.81741350794594     
   3.87645815353506        3.84617153041705        3.77619586674754     
   2.06628931037004        2.05685476429983        1.87591388093916     
   5.98579388291957        2.03662312017674        1.87165185970202     
   1.95137291774882        5.97442648915547        1.87160430161793     
   5.91522199826749        5.99938453036736        1.87098712906737     
   2.01516220107795        1.90006419449961        5.78504545790264     
   5.93938142975351        2.04170351341191        5.77576678765094     
   1.97179387621632        5.98176660230999        5.79153654264889     
   5.91579202475093        6.02225996440355        5.75427843877853     
   2.28568272489388        1.65404921531988        7.75974100116027     
   1.69005380545018        8.01994879592225        2.17084077592135     
   7.88306052839395        2.40719434171096        1.51529040307438     
   5.50886807232803        2.34328802877818       5.836587118624734E-002
   6.33603066844451       0.161725455712306        1.57373616044816     
   4.00306063815913        1.68890828273255        2.25053705103109     
   1.61761716450559        6.28828700813140        7.73177239565064     
   2.26278991525435        4.07320816716198        1.47864428786930     
   7.91192976511159        5.80872043585228        2.18052654336970     
   6.09064462046740        5.59821684524883        7.74389216643707     
   5.62867539679743        3.87515903814854        2.17797406086734     
   3.94389666388832        6.26132841286310        1.56043304880284     
   1.82346260043706        2.46940802419854        3.83407894130769     
   1.66243499374966        7.95914521650350        5.41418013716276     
   7.90732966676707        2.44037060085691        5.98308482288021     
   6.41916764498610        1.80120196419029        3.71421888983150     
   6.23420077358614        8.09385066410306        6.18435954535103     
   3.96346935848274        1.66911472548562        5.50659506485080     
   2.29842509329519        5.83081633760772        3.76993045569177     
   2.33760671239424        4.11461798348673        6.10071834491500     
  4.807216124819964E-002   5.74495197500371        5.49896897105010     
   5.66963116691032        6.46944669627048        3.76537427224090     
   5.67560233882827        4.02034009175380        5.46671197401232     
   3.99298934397345        6.37572297214456        5.93910041189749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.115943188161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.181341439110084       3.763994997159183E-002  0.421504038117783     
 -0.202970520086656       0.158648006120874      -0.148576192733085     
 -0.385753248507506       0.298497149728458      -0.256118349262418     
  0.479457166754164       0.653598410095035       0.159603207062553     
 -0.105020162024006      -0.764769288885611      -0.375446731195700     
  0.159481992393338      -0.273807900181258       0.199590429378964     
  0.154439280511647      -0.242714242713406       0.179088348007234     
 -0.350624175396519       0.150651957549859       0.657902185842685     
 -0.750700907250360      -0.715288357991078      -0.106648852616369     
 -0.116166147936203      -0.210094309197880       3.007421485062920E-002
  0.168455447402388        1.05316185864223      -0.374712489688326     
  0.186585521955645       0.303340316021632      -0.264889209188260     
 -0.123030571245667       0.906255719287319      -0.207266567261445     
 -0.109331490343420      -0.161073113889551       9.307071111715974E-002
  0.420971905732400       0.670242791537867      -0.497746461467427     
  0.359039521769170       0.503425648762218      -2.168930906213220E-002
 -0.342535791450070      -0.200928545174892      -0.133710304445427     
  0.161511446225702      -0.307024215135132      -8.529318244226304E-002
  0.616920022854531       0.246561547885141      -0.135373793893866     
  0.152679879335021      -0.384685411767257      -0.549219542090739     
 -0.463174208269903      -0.399699474909477      -0.398334923050351     
  0.189918995697764       6.552487419254570E-002 -9.611951657391266E-002
  4.215139985092407E-002 -0.333170891372224       0.281737682293179     
 -0.154329522888508      -9.959743184471775E-002  0.415313151788427     
 -0.440607263296498      -0.323225471314237      -0.180693842020791     
  0.504675758959559       0.274819138647202       0.254960178006914     
  0.131832354001349       0.959054647038493       0.424299326162129     
  0.494771053704550       0.283400122886166      -3.623966128270318E-002
  7.827683501442248E-002 -0.169292432830763      -0.156967375373045     
  0.129402019313255      -0.118648990235469       0.184859981079257     
  0.580996368439859      -0.254418762584972       0.582278291675017     
 -0.165894952102234      -3.448354196198843E-003  0.347116529864127     
 -1.885812079951051E-002  0.209610331499695      -0.354571860585184     
  2.078826699595849E-002  8.933885782896560E-002 -0.127739777033580     
  0.155943709823916      -0.628981716213085       0.156833395064967     
 -0.388238775444655      -0.130555429316426      -5.260217268620394E-002
 -0.969011249002612      -0.600544810031182      -0.140602840990188     
  0.145908724718004      -0.326228984901764       3.272846223152304E-002
 -0.130056811792825      -0.131503093874567      -0.342552568609788     
 -0.290457593938413      -6.711388543491784E-002  0.640120889233777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.06240725174460       -10.5314524355235      -0.243579231774004     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.44941511275326        6.73581918498793       0.140380423990790     
**************************************************
     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
--------------------------------------------------
  2.456210306949367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91282811363277       0.132400901909102      -1.878785622112057E-003
  3.010559929867350E-002   8.04749523485101      -4.000602947090349E-002
 -2.331953449940794E-002 -2.408134818831904E-002   7.81710137467486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.147353161319657       0.152148370686330        7.69469360668054     
   4.22024104717047       0.143020498009256        7.77727506740910     
  0.235129441757709        4.03852702035216        7.72005751494303     
   7.72782660229445        7.80164616185476        3.73756633215386     
   4.09759287287522        4.28999040404390        7.74289773500810     
   3.68345275496277        7.92840090135417        3.78169713765745     
   7.73734813216949        3.92446845772054        3.81739398531316     
   3.87068646569836        3.84767918528235        3.77703234253063     
   2.05770073008210        2.06053428899123        1.87605118864106     
   5.97658100484254        2.03695276464396        1.86331866368500     
   1.95258534957947        5.96119410758237        1.87816934124103     
   5.91104605016402        6.00414918056403        1.87442947061864     
   2.01407893292326        1.91518562484889        5.77868392742487     
   5.93688011456178        2.05275162863755        5.76756606200959     
   1.96269562651628        5.97269907935963        5.78783132117538     
   5.92565538276135        6.03342650621285        5.74965538386508     
   2.31568601016578        1.67300943086263        7.73736554269506     
   1.68852699368165        8.01814801449186        2.19204645429060     
   7.88292184824912        2.41441570206388        1.54862492406596     
   5.51412727423516        2.33990545713991       7.285810868037074E-002
   6.33291145299033       0.160442885741520        1.59614806710695     
   3.99855892352492        1.68347609052552        2.25936771842682     
   1.60742262176641        6.32057930265025        7.76136974467734     
   2.26282057244591        4.06506814646044        1.48443064107094     
   7.90119144470076        5.83635028281579        2.16457957077279     
   6.09469720025974        5.62709573543999        7.75195585663614     
   5.63498357275544        3.90437503050998        2.17344987178312     
   3.92651390400365        6.25728081772769        1.54729512122886     
   1.81878193724113        2.48247374766292        3.83617602746032     
   1.66863491904439        7.97318951404484        5.43260574285733     
 -6.727405724633678E-003   2.32220782068982        6.00229028109438     
   6.42236896981222        1.81613927081398        3.72020014240602     
   6.22251295178760        8.10991125400465        6.21511618051032     
   3.96850632344947        1.68446915660249        5.50023490250257     
   2.28095955074624        5.81103826691463        3.77262680315429     
   2.31849905974858        4.08650977872680        6.08980901395355     
  4.369834968457881E-002   5.75855095865371        5.48662867934402     
   5.64849890762937        6.49076917977478        3.74257626179063     
   5.67283655060655        4.01552915235713        5.46272005270732     
   3.97984593816240        6.35461044779031        5.92689662404837     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.070686725143     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226368692572537       3.052050524114519E-002  0.522001845535311     
 -0.287588669053105      -3.613325306019236E-002 -0.204366577088328     
 -0.420230863446908       0.369351591626984      -0.170794757483980     
  0.543590190039167       0.707918706604384       0.134205195330775     
 -7.409551221042765E-002 -0.700508918488355      -0.460323227290314     
  6.328129493230661E-002 -0.333810318547637       0.263523823645093     
  0.143463696582057      -0.161120739860796       0.121463642409538     
 -0.274026754326087       0.172326932886335       0.660374403842557     
 -0.667893438514996      -0.821804648280385      -0.116937949061013     
  4.120327830121265E-002 -4.494926025413424E-002  0.540186250682252     
  5.865035971617435E-002   1.27702306933048      -0.388140030183499     
  0.130748516009614       0.361851619519288      -0.375201529044320     
 -4.989384276816035E-002  0.836158838374104      -0.165774057774198     
 -0.101631666341617      -0.223403629607609       0.142507292784349     
  0.543900148675645       0.765940277233532      -0.355121299817952     
  6.498883402232652E-002  0.477181615746184       3.550498995641525E-002
 -0.489841038610465      -0.201294396271138       4.834785868727438E-002
  0.197203966860693      -0.284845810292065      -0.107957646734917     
  0.625734254703753       0.287158579329705      -0.329140343772810     
  0.105912508802155      -0.251877847580708      -0.715059329124608     
 -0.495460659908279      -0.275903746025054      -0.505483393160205     
  0.217131568565978       0.176022476431420      -0.179213760467523     
  0.120166280254359      -0.651426272844194       0.146503476870394     
 -0.174601990552701       3.727419741345754E-003  0.354181405925274     
 -0.316582321546005      -0.476443329324479      -3.548320567204410E-003
  0.427564165156533       0.104303253397314       0.142318230898693     
  5.720455468296780E-002  0.655099908028309       0.397900308675112     
  0.539551218201039       0.270243140520896       4.554776996793256E-002
  9.809319018583730E-002 -0.248573782773674      -0.139826994159803     
  9.124416426857600E-002 -0.122300436566172       7.231171959019222E-002
  0.508499632677966      -0.271944711800239       0.523245503550731     
 -0.227384084778666      -1.784007813128048E-002  0.292489706701114     
 -3.907714395240361E-002  0.198315480116627      -0.549203839076735     
 -1.708561465845139E-002  7.739480408958702E-002 -0.170572641262852     
  0.183459034433784      -0.554292162009558      -0.155330909310693     
 -0.346568042597526       2.287502136544154E-002  9.388935344542115E-002
  -1.00572940455381      -0.646633734371347      -9.011798585293199E-002
  0.238532622469333      -0.381892401091888       0.270941024448921     
 -8.452051849720638E-002 -1.034842530165516E-002 -0.290420613101966     
 -0.139787171886922      -5.633545106413654E-002  0.677678204067750     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.12163332141626       -9.26132049673385        4.30518118766885     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.46398976548907        6.39709487199362      -0.912713837064041     
**************************************************
     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
--------------------------------------------------
  2.456210306949367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90763905529618       0.146437870104307       6.321192508925263E-003
  3.008605039482748E-002   8.04492490050700      -3.665057661923551E-002
 -2.329678149238325E-002 -2.405785187520286E-002   7.80947418286855     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.144878726494584       0.155624695170505        7.67916576893410     
   4.21781536015044       0.159494133220614        7.77497152124594     
  0.234114285281969        4.03429573344010        7.71379809981162     
   7.72052931045494        7.81028403743226        3.73732220728588     
   4.09805001838965        4.29261051474054        7.73832500641577     
   3.67810901016898        7.93294422673374        3.78241821624273     
   7.73000067141341        3.92736089513147        3.81779975097675     
   3.86371335118917        3.84995259784921        3.77894426519613     
   2.04572804104066        2.06081071155139        1.87586328000620     
   5.96780898511580        2.03739024700130        1.85696627300513     
   1.95387595946739        5.95349571676021        1.88350085244515     
   5.90653881543252        6.01168575979571        1.87610937044682     
   2.01245763586174        1.93407398996710        5.77279234986406     
   5.93496398669234        2.06403647833875        5.75958543967116     
   1.95597990719357        5.96711285750289        5.78192621033566     
   5.93641206345769        6.04733923939853        5.74484033641034     
   2.33796284253923        1.68853767010763        7.71790862890424     
   1.68813287042795        8.01584967745191        2.21336788558356     
   7.89081322524257        2.42554463057562        1.57836194479264     
   5.52152320731231        2.33225052790343       7.629343610593467E-002
   6.32231098362535       0.154896445438985        1.61305055803687     
   3.99617669688953        1.68114556553603        2.26441277518899     
   1.62047673920917        6.36843240683557      -1.900771280782252E-002
   2.26102549523021        4.05265056059906        1.49368286446947     
   7.88609364278877        5.85791381576172        2.14795577494746     
   6.10594086171342        5.65990556622493        7.76411553659112     
   5.64073113229199        3.94060132752509        2.17362032510688     
   3.91528264617154        6.25644021375501        1.53480821757895     
   1.81449729457872        2.49069443219357        3.83385959125898     
   1.67452896827136        7.98540448741420        5.45233341037813     
  2.351469473212500E-003   2.31787289949896        6.01845159586898     
   6.42166711731921        1.83141949977829        3.72872174189153     
   6.21156438882153        8.13280056085614        6.23712297734912     
   3.97676782215730        1.70120155841078        5.49183863849806     
   2.26657162955982        5.78440573328673        3.77489430456931     
   2.29640743534741        4.05915503169104        6.08231108845660     
  2.638284122084219E-002   5.76321264567554        5.47277930011674     
   5.63294906011434        6.50671937350304        3.72220063267886     
   5.66950653424395        4.01089071532293        5.45523210821228     
   3.96211723551185        6.33164314555334        5.92473472492169     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.046700056773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261284886565930       6.100363973427698E-003  0.596653108836648     
 -0.366776730334008      -0.236492221939980      -0.250162181990300     
 -0.411620191290392       0.466321126713632      -6.458503113152976E-002
  0.580782141239881       0.714956629316779       0.111184426548242     
 -7.173102462681505E-002 -0.610693312462813      -0.501537385396548     
 -1.200797031033399E-002 -0.381532041490750       0.326440762195107     
  0.130469480816963      -2.970333952814232E-002  5.749446656608540E-002
 -0.207787719401083       0.195667171768981       0.634374811007762     
 -0.529286745821460      -0.868896469879081      -0.122417677596827     
  0.178033107570335       0.130256223879726       0.939522903384933     
 -6.232192737332121E-002   1.33301786861404      -0.404656400381076     
  0.110251600761342       0.417869340517528      -0.449520087799556     
  3.091654140814230E-002  0.713101513254936      -0.113247224655351     
 -7.938564985285647E-002 -0.267043288995875       0.198687366903155     
  0.533818201103880       0.778243190032151      -0.198037916957931     
 -0.259072943434780       0.406533429758127       0.120493436644109     
 -0.591801935887361      -0.203171142509636       0.189245164046184     
  0.220768976417052      -0.224138548962932      -0.115902262688763     
  0.540133949740233       0.255328470365320      -0.470619511422578     
  7.419207038703926E-002 -6.664824611458135E-002 -0.739177452751753     
 -0.484600283295737      -0.124970241994523      -0.562569545274644     
  0.168896562825301       0.261297889610772      -0.255149703442882     
  0.183702785370618      -0.882299555746733      -6.061808454809955E-002
 -0.144675976096133       0.123758386322880       0.257521977566148     
 -0.164724135658651      -0.566341241222581       0.205410709745543     
  0.285369664752783      -7.108335353750841E-002 -3.438625585527590E-002
 -1.171371192871433E-005  0.301273213268723       0.310729903251335     
  0.560568070015271       0.256265874841248       0.113284025730114     
  0.116329146692222      -0.348927937578723      -6.763162107077655E-002
  5.725615694058343E-002 -4.868750750734703E-002 -6.292954094757601E-002
  0.368089571390787      -0.282965978149297       0.400951959210679     
 -0.254291561106535      -5.316984628126716E-002  0.196650685197859     
 -4.829426650000802E-002  0.124244489148850      -0.727584098266657     
 -0.110160943611826       5.219913431821883E-002 -0.208992679658285     
  0.195567808163570      -0.418747800934708      -0.358503741380150     
 -0.268632360699128       9.727893678502089E-002  0.202960433102389     
 -0.798299030290708      -0.617541739163541      -4.275444295759563E-002
  0.266238740642013      -0.397134139069723       0.484559733105289     
 -3.373385006791872E-002  0.107584441487694      -0.195797483732477     
  5.242472467173383E-002 -2.458212313427986E-002  0.663165292061472     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.300944667485468       -7.61980326134521        9.13948522335327     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.93068879363375        5.95190500731823       -2.02472735599435     
**************************************************
     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
--------------------------------------------------
  2.456210306949367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90264565848937       0.160497654132687       1.415926474994744E-002
  3.006424504575802E-002   8.04195288701555      -3.303947528335292E-002
 -2.327745419621614E-002 -2.403789318581696E-002   7.80299534715886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.143079544670858       0.158664475793162        7.66618998534680     
   4.21467963185114       0.176197575286754        7.77320661287311     
  0.232351868777133        4.03129504957279        7.70872240577966     
   7.71420111607703        7.81964700590074        3.73781575092035     
   4.09788149575594        4.29363018452102        7.73384406411914     
   3.67231440487841        7.93626443113459        3.78414904600323     
   7.72331232822722        3.93075372379408        3.81888633091805     
   3.85627644310625        3.85248908007139        3.78224579082645     
   2.03089782423239        2.05795316108116        1.87514224896982     
   5.95937043112026        2.03830880943089        1.85393693134938     
   1.95552632588546        5.95120021381002        1.88700978510442     
   5.90279103492441        6.02062246611592        1.87549319411339     
   2.01097468969840        1.95566007055478        5.76823039138764     
   5.93303329729327        2.07529940919866        5.75318944558574     
   1.95145687723527        5.96489388653408        5.77510625039514     
   5.94597191617764        6.06279455478731        5.74160439451691     
   2.35120253760629        1.70059340632057        7.70547964355534     
   1.68918740067845        8.01478071398991        2.23369443912416     
   7.90556256543463        2.43948986205255        1.60265247877344     
   5.53209476829995        2.32420856712621       6.955405219363008E-002
   6.30521668975072       0.145672071261041        1.62222151604537     
   3.99609147561675        1.68037397435241        2.26476298690923     
   1.60935437417399        6.38094425664980       1.317887746887172E-002
   2.25799537132817        4.03862543113053        1.50734567866024     
   7.86938985006872        5.87150974555028        2.13375216365897     
   6.12224855258302        5.69161105860380        7.77711499308196     
   5.64624265709067        3.98166856581731        2.17867014983512     
   3.91338364309155        6.25918677478130        1.52488975172478     
   1.81052160487442        2.49245228026454        3.82864636519672     
   1.67905750767729        7.99595575015673        5.47199238936324     
  1.542367049070700E-002   2.30707006990462        6.04080191223139     
   6.41585650076076        1.84403143454238        3.73817038112909     
   6.17134228821299       0.116352106900727        6.28377042425727     
   3.98622876775603        1.71770972797705        5.48044362868383     
   2.25428061697902        5.75038786941884        3.77400517231116     
   2.27156172367403        4.03364240939976        6.07973024409911     
   7.90094252048304        5.91896420547515        5.47285255333189     
   5.62235975810040        6.51705820619788        3.70715478954227     
   5.66597210239733        4.00664488149287        5.44602919436172     
   3.94301678675426        6.30810635294703        5.93388613973966     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.041864926017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.275675479811953      -6.287259455725278E-003  0.616791163879523     
 -0.433282256447711      -0.399476463446665      -0.294603536898960     
 -0.383975982404447       0.542391166503687       3.933927096846383E-002
  0.576863062210554       0.687165032808179       0.112541992501931     
 -8.545953149470269E-002 -0.519888458334658      -0.503264470485571     
 -4.208660758198728E-002 -0.386473279596321       0.376636691372787     
  0.134534346101358       0.110342878071152       6.742191370266071E-003
 -0.159924239285259       0.188567730206445       0.580805921318865     
 -0.335279453961923      -0.854864241184222      -0.110508890195165     
  0.277150964010575       0.278842307238363        1.13854259202974     
 -0.157733239956222        1.22524983873931      -0.406221498288514     
  0.120673197341781       0.477421058754984      -0.456285294616210     
  8.566209798699528E-002  0.514748597048667      -4.962154679369505E-002
 -3.793180777296883E-002 -0.306656360786449       0.260572625181575     
  0.419539626623197       0.716974175054170      -4.570460956241852E-002
 -0.610837525892994       0.310788084101669       0.208686026492946     
 -0.620834327487700      -0.208996115125153       0.295850889832572     
  0.225199927867980      -0.196782836567482      -0.120551874885344     
  0.365776764705443       0.168548440740303      -0.544118196905649     
  5.641057852560673E-002  0.130177977836488      -0.611797882597111     
 -0.432590504947573      -2.595018729287825E-002 -0.550674048592124     
  6.250469664280887E-002  0.319255439846252      -0.304072481580002     
  0.231019110158456      -0.994851551791285      -0.286673544019897     
 -7.787243597237196E-002  0.270574515199384       0.130556644585655     
 -1.167201681223006E-002 -0.581192037217419       0.407857296582576     
  0.116259395968457      -0.221777848027438      -0.191697405094801     
 -3.517793622372104E-002  2.450879635469751E-003  0.182628323718028     
  0.517166318700952       0.234949598831540       0.150618354642525     
  0.124391202607880      -0.413881531188580       9.593607882752967E-003
  3.755350457369599E-002 -2.932909510448600E-003 -0.199103081104743     
  0.180430235568515      -0.273745023144052       0.234865755010874     
 -0.237659848674462      -9.167258721381920E-002  8.276079550660320E-002
 -3.877077943241523E-002 -5.219964953354592E-003 -0.863160801685535     
 -0.237258511258245       2.793910464803749E-002 -0.223455292109329     
  0.190873503414614      -0.226001731737892      -0.427799149870956     
 -0.166795177347892       0.181723668196398       0.254841236380757     
 -0.414046167553339      -0.528750495946171      -2.133807935564987E-002
  0.244003297512739      -0.380933625440137       0.606608699751196     
  1.307506810616508E-002  0.225080045018730      -8.510942912387731E-002
  0.273494575487771       1.795680282039062E-002  0.597646582481426     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.47465929688045       -7.30584234006019        13.5969274686596     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.22319600374496        5.33802384298170       -2.99038833368503     
**************************************************
     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
--------------------------------------------------
  2.456210306949367E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89815894268983       0.174418011193762       2.105363633604799E-002
  3.003745700453764E-002   8.03815072535410      -2.879257544718349E-002
 -2.326031423470988E-002 -2.402019328786093E-002   7.79724974290289     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.142441023994246       0.160691487953754        7.65522423142144     
   4.21174273088496       0.191970145139302        7.77133426455641     
  0.230171370982473        4.02852761570596        7.70485831908640     
   7.70955098597049        7.82911638017549        3.73881767841405     
   4.09787847371159        4.29279412108791        7.72887730390546     
   3.66668656397533        7.93769486721964        3.78649703301363     
   7.71742850782282        3.93453708532744        3.81957041055057     
   3.84874766955004        3.85500804603970        3.78651322095271     
   2.01432774207924        2.05158877235169        1.87422345658306     
   5.95163524643758        2.04035495854191        1.85464535362170     
   1.95711822165379        5.95383753939841        1.88928864983707     
   5.90012303752468        6.03112711894856        1.87229112360160     
   2.01012505190092        1.97872578424025        5.76432883996534     
   5.93162719046664        2.08524369479101        5.74844603816223     
   1.94884476452024        5.96548962067862        5.76858888181919     
   5.95340606009188        6.07908154306460        5.73992028643834     
   2.35471572082927        1.70969468741625        7.69947221587538     
   1.69228765285015        8.01507151384157        2.25225287746032     
  2.918836574259399E-002   2.28061279242115        1.59643524163643     
   5.54441535703056        2.31835830423112       5.297643468098930E-002
   6.31284393449277        8.17145308337663        1.59501874399664     
   3.99480202823405        1.68256104064228        2.25936972746890     
   1.59963446380217        6.38055847284481       4.074036501965045E-002
   2.25499472326658        4.02398222842555        1.52338378726131     
   7.85253488022142        5.87549792142410        2.12539105826658     
   6.14187543861309        5.71883595347899        7.78968971358419     
   5.65103653737482        4.02066888428642        2.18533170005951     
   3.92138703076158        6.26537999645989        1.51851903493157     
   1.80557547751517        2.48849094144914        3.82072233429360     
   1.68215191889447        8.00612206610901        5.49059868312138     
  2.935766439753109E-002   2.28992506988656        6.06638975633020     
   6.40614229959118        1.85289200389972        3.74883049496759     
   6.16431453228983       0.148505693766697        6.28046166426045     
   3.99373171647551        1.73206876274047        5.46584804196220     
   2.24529417202672        5.71189263597349        3.76994704921279     
   2.24564722634778        4.00989930806732        6.08182381565976     
   7.86402749543279        5.92027036097416        5.46543253420011     
   5.61452585504613        6.52316117439597        3.69862234110274     
   5.66342743878621        4.00454981108346        5.43517383914227     
   3.92751205273715        6.28515696055059        5.94973560836685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.044325297167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.277715679358857      -1.763018930659656E-002  0.602738722606156     
 -0.486330976765082      -0.513077723884116      -0.332166251491218     
 -0.332934857411809       0.599140319660235       0.138469810166521     
  0.528969396404738       0.619958785749285       0.131695161773517     
 -0.123757446554247      -0.431815637511236      -0.450107778990661     
 -2.670547973596202E-002 -0.359216314315876       0.400639605737139     
  0.146444879408757       0.258963742250709      -3.491608270459330E-002
 -0.122936910938380       0.161697721875837       0.480632102165666     
 -7.205275859155971E-002 -0.761175707674478      -9.139124417782703E-002
  0.324918801297824       0.388825778871341        1.11703830334124     
 -0.204329151408103       0.976738594382487      -0.378524704352402     
  0.149813347017210       0.525346669481243      -0.352308122823092     
  9.475835594386166E-002  0.264357831446113       2.349708507737192E-002
 -2.740871785346204E-004 -0.300766156807820       0.312069201394470     
  0.263179527157799       0.597764238330314       8.872006947639961E-002
 -0.971547196643063       0.199201559852072       0.280112057782914     
 -0.584237211588869      -0.235887500216024       0.366484748203701     
  0.202275528545567      -0.183048892957107      -0.132198055907532     
  0.135483104473293       4.334356612900057E-002 -0.539839633755488     
  4.805422796492993E-002  0.298666113967279      -0.360976854677291     
 -0.333399420763568       2.749486187543846E-002 -0.497350683211288     
 -0.101201697916377       0.333886192876991      -0.308290503743389     
  0.240366514879627      -0.977933971061952      -0.490151406194269     
  1.372003773897388E-002  0.392772516885037      -1.663870372050989E-002
  9.902769872070516E-002 -0.528239008341571       0.586083471714951     
 -5.230863638429906E-002 -0.325248595107633      -0.364347216527943     
 -5.523998913499145E-002 -0.192884820766343       5.286069310742150E-002
  0.431512980494165       0.211630119736924       0.151725987479123     
  0.129702483448286      -0.453978938852648       9.072723556115889E-002
  3.297249913674641E-002  3.020826335229930E-002 -0.326879944433864     
  1.647366737367619E-003 -0.233144753213839       4.709696305602814E-002
 -0.184325176458588      -0.120712993341962      -4.167201831606678E-002
 -1.787739061589508E-002 -0.194761970726525      -0.927885847565275     
 -0.377344007959275       1.717140702680155E-002 -0.207879368956586     
  0.166839082737242       1.155094730386079E-002 -0.424963308674722     
 -4.527123885906142E-002  0.251566991798396       0.245008526247034     
  8.067626068006012E-002 -0.402922818216143      -2.062255112451986E-002
  0.211056586027502      -0.341962442764458       0.644358901314462     
  5.505517229515492E-002  0.291244782903395       3.578553913249286E-002
  0.466157320156370       7.764452399702658E-002  0.516750446447799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.80962892469941       -7.37997228841617        17.1154988336074     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.633327717581184        4.88832239983114       -3.88790674101001     
**************************************************
     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
--------------------------------------------------
  2.401778160520069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89644245020490       0.301469861415440       7.568918854353163E-002
  2.968944283047817E-002   8.00721404051091       4.952628356449640E-002
 -2.319835839086248E-002 -2.395621344052305E-002   7.77648109874406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.141053207484039       0.160481785481841        7.60826055466803     
   4.14394913429920       0.292221578906066        7.71357958591009     
  0.166838007614456        4.06298049698223        7.72332719649889     
   7.75184902321019        7.95870278360938        3.83920279021231     
   4.11128797109927        4.23854190619334        7.70902739470770     
   3.65965217324259        7.91483459308371        3.90199857254316     
   7.70384362305789        4.03233937623924        3.83566905261925     
   3.81022959058178        3.85901518142584        3.86266588017580     
   1.99577123946142        1.95354989918736        1.88232420991326     
   5.92179105008187        2.16443704901324        1.91424191347474     
   1.99990784961935        5.97055709308238        1.83641105580479     
   5.94157413413013        6.17922166127654        1.91000106371175     
   1.95197225005798        2.00683168637529        5.79817326103851     
   5.95516154253283        2.12449394820984        5.75839045669468     
   1.91503393665738        6.02684665136747        5.77808463984385     
   5.89149152003208        6.17557946367596        5.79712257541071     
   2.15006191397101        1.49322125148338        7.68484079026432     
   1.68202807118014        7.84092245476787        2.07937358552197     
  1.388331114427573E-002   2.10932236181160        1.55976442817120     
   5.57114856186785        2.34296418319486        7.66578866888433     
   6.28116762711209       0.247263098938692        1.52600121359110     
   3.95184111772233        1.73874172323464        2.15531999804518     
   1.52025571491172        6.17935771970537        7.63307489472829     
   2.31011219189062        4.08340388376720        1.57572182997711     
   7.85699473029157        5.90021819007698        2.27681395526724     
   6.16768964513064        5.70188268710647        7.62383965327306     
   5.58832929562060        4.07754291944001        2.16869087558898     
   4.01786317752300        6.48323938721750        1.54327276655990     
   1.68811288090300        2.29433398742549        3.77441505869728     
   1.74913182935251        7.91012505735304        5.41827347695034     
  8.231508344130087E-002   2.23348612853725        6.01273383891746     
   6.27660663695863        1.89544001476732        3.87346919329115     
   6.24906987917861        8.16709362689392        6.01279336065806     
   3.84740207840316        1.86018249467211        5.49282503905120     
   2.42525610988393        5.90914918225338        3.93616038144120     
   2.30665610524803        4.08764023551618        6.05398873279169     
   7.78580047730397        5.96230854116742        5.42898950199996     
   5.57461453692010        6.49090651534538        3.94069320796877     
   5.64401899162787        4.07380375858435        5.43036571678565     
   3.96009128412321        6.45200803860828        6.18487016029494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.187541770938     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.338564086086154      -0.339580302714320       0.247827045942188     
  0.298905250988170      -0.768138979882898      -0.101185491507925     
  0.247515602095622      -0.182502915632963      -0.381917975896456     
 -3.477461468797256E-002  0.108775875906861       3.067820306615902E-002
 -6.113920852779271E-002  0.646869517190502      -0.215500648272132     
  0.708561550394008       0.336094648180896      -0.132480589192917     
 -0.343045590284507       0.121786043040694       0.421832615211285     
 -0.124467788593434       0.122685612459385       4.016470909877752E-002
 -0.319951510640523      -0.123144050694161      -0.419094716057217     
  9.688260704282771E-002 -0.570269215433020      -0.310399903246480     
  0.232901131294604       0.613992575865366       0.145193078904855     
 -0.620817165088268       0.123110046039033      -8.102985322433040E-002
  0.480232951669466       0.156099597157261      -0.872815231477097     
 -0.404953567519224       7.475032321261132E-002 -0.163121598152389     
  0.746187546827850      -0.484431791526040      -5.725654986676555E-002
 -0.276800398918585      -0.193537728435109      -0.294444929798161     
  2.847773520246830E-002  0.831682081159397       0.351738460987861     
 -7.404370546114229E-002  0.315253235645983       0.476381317963542     
  0.455542858766487       0.864975498026852      -0.108288005338228     
  0.179058101129775       0.142603696109284       0.215674984732419     
 -0.243561588325791      -0.420393871619061       0.337398752066975     
 -0.462126608992416       0.225355330245147       4.928688804638367E-002
 -0.268966333687027      -0.155238606089698       0.198731089271532     
 -9.895842687265557E-002 -0.143166893665617      -5.247363982730011E-004
  4.428815831899212E-002 -0.213450143453748      -0.147642308723781     
 -3.009152428378956E-002  0.128091747088490       0.648924480884670     
  0.275515468473887       8.190917031319611E-002  3.961519732038057E-002
  7.256407250911741E-002 -0.566382708456245       0.197377420137545     
  0.402910263117828       8.111361338344790E-002  0.283274807631370     
 -0.855771795818706       0.331052592331862       0.333539511580788     
 -0.324817707758711       0.162227078256596       0.365374788301803     
  7.863378073696962E-002  0.205433739441828      -0.282510443334906     
 -4.805174479223039E-002  0.406711439968977       0.525285635237574     
  0.124702246312421      -0.293775345406331      -9.059785502657434E-002
 -0.337140925632076       -1.18954729907233      -0.742911556370166     
 -0.409125560573661       0.157034549671388       6.756531300341098E-002
  0.541113512248336      -0.327548124680599      -6.543112337817687E-002
  0.257727523063888       6.238590079718436E-003 -0.481434776143757     
 -3.521539713206778E-002  9.599811820987746E-002  9.421237549667566E-002
  0.450413672878100      -0.355350374403840      -6.908964879511398E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   29.9924719089316        11.4193388274374        23.2073896776579     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5497572887458       -1.47418904418994       -3.73715791731203     
**************************************************
     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
--------------------------------------------------
  2.401778160520069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90277270544451       0.305321311398988       7.910032425658337E-002
  2.967464619506762E-002   8.00682664888201       5.401976873194603E-002
 -2.321079275590461E-002 -2.396905401734779E-002   7.78064930768004     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.138940018989455       0.155858439044069        7.61074179429360     
   4.14246724499912       0.289405225119568        7.71011692801945     
  0.161382385760099        4.06430758142200        7.72639815863446     
   7.76255841708580        7.96495790925140        3.85338608683087     
   4.11518606914776        4.23828910726421        7.71382434226270     
   3.66711388371680        7.91300897685275        3.91150654797563     
   7.70759276101342        4.04122268593165        3.84120899301096     
   3.81012630963906        3.85833769947966        3.86869249162353     
   1.99210202874408        1.95041314141193        1.88026399091094     
   5.92068473735758        2.16449464970292        1.90614558981295     
   2.01361941402193        5.96813875130696        1.83360543828902     
   5.93961115918624        6.17858264841838        1.91895513554956     
   1.94620085787943        1.98877551214932        5.79497924836761     
   5.95490624876843        2.12170615951688        5.76130789523611     
   1.91922603117905        6.01729319364620        5.78127611100832     
   5.90171696928704        6.16426154783328        5.79981898443287     
   2.14864344675477        1.50467161744156        7.66818988655135     
   1.66580813800529        7.82348103731893        2.06275992382639     
  2.436425600079901E-002   2.12747656988050        1.57656761640010     
   5.57145680851410        2.32601688353997        7.68370791404616     
   6.29769851973195       0.273863489938187        1.54926180562857     
   3.98794537082461        1.73488900125842        2.17075055043783     
   1.50217635783489        6.19071570293074        7.62305149447678     
   2.30030665363469        4.09913928605352        1.58008990267212     
   7.88281373513412        5.91093601424411        2.24766467328182     
   6.16145598885647        5.69221803900369        7.63439313883423     
   5.59589211546920        4.06416867815593        2.16365210906347     
   4.00923070148199        6.47619239389654        1.54942357303519     
   1.69221767873854        2.30482303490512        3.78467680807712     
   1.72451796292863        7.89056321214027        5.42251291299387     
  8.055250606440101E-002   2.26491046423201        6.00270460843623     
   6.27515266874404        1.91711651339266        3.85815845297283     
   6.26527467108535        8.17488780646161        6.06208331291316     
   3.86018387627528        1.84906817110105        5.51677026237172     
   2.45282510423158        5.92708012091488        3.95605138101865     
   2.31954845480066        4.10682982900197        6.03144334188917     
   7.79054402506740        5.97004469968812        5.43194976425442     
   5.57175855165314        6.48748990879795        3.94989675700547     
   5.62856822041400        4.10237996622021        5.43016441914039     
   3.95029065054927        6.47933575329236        6.17618944134214     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.138499232155     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.321378710408334      -0.291153767832176       0.346048573822574     
  0.297456146114222      -0.708594986739927      -1.869266019889008E-002
  0.333348449993982      -0.158909942688513      -0.284256973573877     
 -7.383891085348875E-002  0.128410678393448      -0.160838659779518     
 -0.115047618895825       0.573670502124389      -0.223686869673384     
  0.667584379294375       0.418207353249220      -0.127332889223061     
 -0.306544547019135       4.632977211639722E-002  0.283532389405511     
 -0.144426358333040       9.586822208807655E-002 -8.538659209781236E-003
 -0.141172284959130      -8.682259270262981E-002 -0.339827115284399     
  0.305971859427226      -0.526686722319777      -0.157109560163146     
  2.896603116145969E-002  0.713688864127101       0.121685184299107     
 -0.411829564018489       0.131993177172782      -0.102535202282110     
  0.541640563417677       0.346121526593411      -0.939713351317871     
 -0.360172836499722       0.205135312514402      -0.152612297438312     
  0.743620376167927      -0.311322316190209      -6.868582428404899E-002
 -0.480310965347755      -3.327113968230940E-002 -0.200538126630465     
  3.341542621238257E-002  0.783405433023258       0.472491361643868     
  1.734552326359280E-002  0.578375617656661       0.595745374596019     
  0.240508168030072       0.791285220400217      -0.213212045317037     
  0.200502464480567       0.327010024809789       0.199927586460413     
 -0.281629128185619      -0.578892245032089       0.246420717858911     
 -0.861495052852887       0.231228547745925      -5.764677404057830E-002
 -0.153188709734794      -0.315595725238540       0.147699408154511     
  8.494005833290928E-002 -0.388823723830877      -7.753059978643552E-002
 -8.950434859540946E-002 -0.269928937068835       8.979577034177519E-002
 -8.456349629810593E-002  0.186599856849480       0.540142491098824     
  0.225464471098928       0.175661064658065       3.120501511077961E-002
  2.211460608309654E-002 -0.536494016882939       0.147615189622542     
  0.461648284190598      -2.124241631100389E-002  0.309878784882318     
 -0.804578842385440       0.537154705508081       0.282840228521999     
 -0.348395074194209       5.212497328578104E-002  0.375096950830077     
  0.139386294534394       8.643001769024167E-002 -0.100410396041524     
 -0.113630968870628       0.257576055273620       0.199982552795890     
 -5.216784169350874E-002 -0.284901991757775      -0.171859818682450     
 -0.459393181119545       -1.34109968806953      -0.870276986515583     
 -0.353941553195869       4.785247671438994E-002  0.222850726309670     
  0.652641908760307      -0.372268013719598      -7.612728506367057E-002
  0.411341882981727       5.684926713918820E-002 -0.485531055257233     
  4.732047460806615E-002 -0.107903694837889       0.196457857998783     
  0.497135014511813      -0.437085162235723       5.214409698653984E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.8776115181169        14.2692144886911        22.0806763534410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.6745999406715      -0.734014490936292       -3.35378227376553     
**************************************************
     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
--------------------------------------------------
  2.401778160520069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91061686874575       0.308571666935129       8.226116617968988E-002
  2.966185717991743E-002   8.00701010621959       5.855346266373145E-002
 -2.322418471139502E-002 -2.398288346763640E-002   7.78513851708867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.136448297585616       0.150994220696631        7.61483989443051     
   4.14221968145175       0.285688083369207        7.70685925191218     
  0.155970485503641        4.06519968373277        7.72952179503288     
   7.77431198988672        7.97080350731006        3.86722874348428     
   4.11961399771977        4.23949273946731        7.71851360567990     
   3.67681330372913        7.91179626267061        3.92134230579330     
   7.71207150688844        4.04969397725243        3.84699027714066     
   3.81081185361628        3.85757201615187        3.87463834117312     
   1.98782507699952        1.94713243434105        1.87712977608705     
   5.92295805323528        2.16219648808669        1.89726357478638     
   2.02857817444213        5.96971434113740        1.83112579535528     
   5.93660118356666        6.17740296112908        1.92671362790900     
   1.94316325036951        1.97275978698105        5.78821202436227     
   5.95408435612494        2.11957106203735        5.76380355259846     
   1.92641207377300        6.00595994523720        5.78470481394185     
   5.91127837783907        6.15194275321070        5.80201556828266     
   2.14874063448450        1.52647933780557        7.65654600443605     
   1.64983887856145        7.81525744035392        2.05650200897645     
  3.543381108774728E-002   2.15746016839831        1.58813453965629     
   5.57694092204785        2.31429855832603        7.70289839717700     
   6.30893893213194       0.292025752385196        1.57548790538646     
   4.01581066842121        1.73378955087670        2.18601766430429     
   1.48343181038701        6.19793745016341        7.61259393784950     
   2.29147124161564        4.10960015754764        1.58443994029280     
   7.90823390366962        5.91640291767742        2.21736633446052     
   6.15494902126232        5.68481721401645        7.65238452803894     
   5.60472299712392        4.05190368132094        2.16018754827990     
   4.00512296452727        6.46249387165064        1.55814520269397     
   1.70731436759994        2.31352030604233        3.80265531627801     
   1.68936044384205        7.87965028863803        5.43125673691625     
  7.376590632962664E-002   2.29699927446305        5.99718012011643     
   6.27666416860660        1.94027845214005        3.84293034795569     
   6.28095794620928        8.18579855518264        6.11381770470631     
   3.87409480283793        1.83290234825919        5.53922683217479     
   2.47417427692540        5.92780757564740        3.96408673553662     
   2.32646434930613        4.12598042953537        6.01360251180433     
   7.80587173437012        5.97314791140052        5.43389111995264     
   5.57569569534738        6.48590423909458        3.95215431442918     
   5.61384751502099        4.12872473825345        5.43260765442614     
   3.94953219883191        6.49962762495496        6.16664897714649     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.129957620033     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270323020338574      -0.219717605811332       0.420832481362482     
  0.281172618836461      -0.626631316650832       6.299694854246818E-002
  0.410857033991844      -0.129476461389496      -0.187295463546184     
 -0.119073190327123       0.106795600984979      -0.297650070655074     
 -0.169332889208951       0.481300141179083      -0.187052339391699     
  0.564003478960589       0.413344814102789      -0.115084947962706     
 -0.218498433624249      -1.487383392958155E-002  0.157271557719432     
 -0.158782069360730       6.959537334558646E-002 -0.102202827962787     
  1.017021461234961E-002  1.138554528465404E-002 -0.213886375944862     
  0.447868901871907      -0.405577404466672       5.119379430424185E-002
 -0.208477618981888       0.674597387732087       0.116709114758526     
 -0.161084539242588       9.410539689589290E-002 -0.116524001912986     
  0.466312705930186       0.496943153895154      -0.892108277474213     
 -0.265662369871866       0.316155097509234      -9.918017615678301E-002
  0.646959716240595      -6.439642577126689E-002 -0.154287221450585     
 -0.520664582211343       0.116672909854518      -8.671086334194970E-002
  4.817117819521992E-002  0.654180989225210       0.500483591080657     
  0.122705814252874       0.767652867066369       0.639874875563231     
 -1.346130481306724E-002  0.621847105543176      -0.268773976272262     
  0.178253686167171       0.435776752392269       0.278133225063931     
 -0.262051717856497      -0.649608444906676       0.116153402147623     
  -1.06225679420397       0.190483534664505      -0.155097444556696     
 -2.062224459051978E-003 -0.395792647585499       0.156604223124357     
  0.254280146188762      -0.551937210752790      -0.144170998074657     
 -0.241215424899255      -0.271172847335131       0.300224899953035     
 -0.133079012674321       0.257574379511890       0.352652832689414     
  0.164976279116157       0.233913089183252       1.891659414737469E-002
 -4.914943549270163E-002 -0.430796574336766       6.108888475153487E-002
  0.436736094660681      -8.826825310263299E-002  0.243803820522199     
 -0.615111030200894       0.576714407945248       0.205195523147860     
 -0.287691091113248      -7.369951234987757E-002  0.328491031170655     
  0.178487571574721      -3.120569541387155E-002 -6.051430280704861E-002
 -0.189968756045718       8.139624726461621E-002 -0.113171779233558     
 -0.178896529367868      -0.266567566775361      -0.238485895775358     
 -0.511196370171907       -1.26693219703208      -0.860306515159295     
 -0.233942492862634      -0.110643852058265       0.361495718499066     
  0.581937977750270      -0.388341982110993      -7.195416348620333E-002
  0.518830289396162       0.106585790576465      -0.418637603441259     
  0.110693729082331      -0.278076798588298       0.272725873238615     
  0.448035232649302      -0.448591515951047       0.148456450302022     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.3438531771967        15.7444335745914        18.6151965584005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7363308318917      -0.186548547003347       -3.14138432859589     
**************************************************
     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
--------------------------------------------------
  2.401778160520069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91924498683098       0.311195099209025       8.500329620845748E-002
  2.965093444151944E-002   8.00735318905059       6.265928947631375E-002
 -2.323887699947088E-002 -2.399805573040317E-002   7.79006361991782     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133189600744562       0.146160162886001        7.62093054751039     
   4.14334355855072       0.281141397513186        7.70370251758706     
  0.151326620434572        4.06558908908303        7.73275096784990     
   7.78639196481944        7.97610291971361        3.88021667377309     
   4.12459030754817        4.24153828725574        7.72249263515410     
   3.68814798495191        7.91102861263650        3.93073237568925     
   7.71739395741828        4.05749328035218        3.85246666968946     
   3.81233275856570        3.85639293089946        3.87983750417615     
   1.98387533189216        1.94383006032666        1.87340659571757     
   5.92805215516220        2.15850436367159        1.88789097608260     
   2.04281328924039        5.97432398418913        1.82896245572972     
   5.93348433609202        6.17558381527602        1.93254680599210     
   1.94177906419851        1.95922525529495        5.77854004376476     
   5.95236496025452        2.11819606352623        5.76619941940775     
   1.93588692167978        5.99411841159006        5.78758497161154     
   5.91918995906152        6.14004445544721        5.80362530636130     
   2.15179574749619        1.55642144311892        7.65219910531149     
   1.63696815651851        7.81782094509987        2.05992632697542     
  4.480938395604822E-002   2.19793354824746        1.59495299901622     
   5.58552285558734        2.30739118578622        7.72265907283370     
   6.31465392991342       0.298640964835887        1.60303081289186     
   4.03033033768609        1.73547727260819        2.19973907636565     
   1.46665636386397        6.19935288584276        7.60256611995902     
   2.28553795939341        4.11348424973142        1.58722277795713     
   7.92816282919199        5.91648891021622        2.18920390134481     
   6.14652662674893        5.68096565895462        7.67513095175170     
   5.61474984939966        4.04236786522468        2.15595777435638     
   4.00313631697328        6.44459250100241        1.56798181339401     
   1.73123324543875        2.31970987217325        3.82443457051646     
   1.64623568524687        7.87900879825938        5.44557130621664     
  5.807374093028028E-002   2.32677080480114        5.99498413839125     
   6.28214181062003        1.96289400259410        3.82908311600694     
   6.29401792316546        8.19668640085047        6.16342653949381     
   3.88776381129410        1.81209887155778        5.55737506164843     
   2.48996752946093        5.91170853845295        3.96044089117955     
   2.33063437360025        4.14443129713320        6.00205674734608     
   7.83058530771095        5.97101061544220        5.43391251020547     
   5.58761792992662        6.48710253224224        3.94816998926613     
   5.60150265988371        4.15135177822259        5.43908447579428     
   3.95542121171125        6.51235416422185        6.15835661460394     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.166605318154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.219991946812382      -0.131043796035344       0.450537290928919     
  0.272255588374679      -0.521519757614538       0.144992032489157     
  0.459397831347596      -9.152159405655862E-002 -0.114357865921386     
 -0.195073681273473       6.631624383739708E-002 -0.376016839505032     
 -0.219538340197253       0.371225966466653      -0.109601801203591     
  0.427797914573529       0.348883577183958      -0.122950824201855     
 -0.128457054816123      -6.625350678567096E-002  4.859255447522333E-002
 -0.143562587566344       2.923863498838786E-002 -0.230884484581322     
  0.130208729967561       0.146809255146797      -7.329021592754896E-002
  0.476688479731688      -0.233128278940244       0.309446411617169     
 -0.458573282656974       0.518235230204675       0.123914640024214     
  7.812617206079323E-002  3.085622300753336E-002 -0.137501702648335     
  0.299929964103681       0.604604888071196      -0.699283303092298     
 -0.153706424740898       0.412006518847692      -4.874271451880171E-002
  0.472360925042914       0.242522023467211      -0.286498063819454     
 -0.437036967693993       0.255445333229611       1.943653156013601E-002
  4.689582847221718E-002  0.482853616941013       0.464298234065687     
  0.225601832802003       0.825938055951413       0.623136479697025     
 -0.220209969185478       0.368165771509035      -0.280554817135013     
  0.122480947117257       0.470146684961607       0.360063212055159     
 -0.203775740415035      -0.655908242674368      -3.646205315475048E-002
  -1.07325813224544       0.129812897986721      -0.242997202544743     
  0.167533647245523      -0.404056440219535       0.221863452234876     
  0.377939950582909      -0.577924911640013      -0.184304663423571     
 -0.362831947780473      -0.216756327175679       0.468471526406111     
 -0.145849350015311       0.320879446858033       0.158789793448114     
  8.726901342459552E-002  0.294879318883891       2.593382792698687E-002
 -8.404631873029822E-002 -0.282542212434474      -3.131801042172040E-002
  0.337827556335074      -0.127687278719085       6.796510962544407E-002
 -0.312456675010933       0.453723260364451       0.109790666881422     
 -0.129442638694045      -0.209257445009346       0.241141336950039     
  0.186918348760549      -0.136260949603306      -7.090105665094246E-002
 -0.238213420677642      -0.113628683334851      -0.361756013957293     
 -0.240117645890911      -0.234485107681444      -0.291400921187347     
 -0.535139181785392      -0.987002310666535      -0.721047860058461     
 -9.692997008915256E-002 -0.318632141174560       0.467987324047295     
  0.392118870997276      -0.377758350302682      -4.844673006433750E-002
  0.565223310388711       0.144742216215997      -0.326708142252482     
  0.150399120231039      -0.408180801809248       0.314909932039370     
  0.314488410906906      -0.420251370624022       0.191862478485772     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.2645175031146        16.9119232441158        14.8490433219462     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7446923878078      -0.182400304278189       -2.85595594784425     
**************************************************
     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
--------------------------------------------------
  2.401778160520069E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92824802516618       0.311940303750026       8.726120326831870E-002
  2.964401339797968E-002   8.00863656822325       6.659755144413770E-002
 -2.325479994377373E-002 -2.401449885305581E-002   7.79540125947508     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129293207098902       0.140954057588431        7.62848375819291     
   4.14492732452626       0.275435693185433        7.70131054811424     
  0.147118164536508        4.06593655022044        7.73624431181044     
   7.79798933260156        7.98049936424563        3.89243337437735     
   4.13005445979611        4.24393469931916        7.72612463654336     
   3.70057565294179        7.91074913566386        3.94017613291907     
   7.72254685826043        4.06375331224979        3.85770419852889     
   3.81403448553218        3.85481107579888        3.88452129589678     
   1.98088819950807        1.94122103618717        1.86843121492626     
   5.93707856035888        2.15334803650965        1.87919515329701     
   2.05410997940075        5.98234740648467        1.82755419182557     
   5.93025303358725        6.17324582324348        1.93644392086484     
   1.94265805160825        1.94741506605638        5.76650568226011     
   5.94975938523178        2.11738994015008        5.76793828271070     
   1.94711752069659        5.98445523849168        5.78908222906217     
   5.92578119393947        6.12914264186926        5.80423994227378     
   2.15619322652878        1.59345866634657        7.65336031535993     
   1.62682400062899        7.83147686547901        2.07074074792951     
  4.994572326150876E-002   2.24458260583153        1.59656889557281     
   5.59480989050030        2.30693259484770        7.74459449033343     
   6.31728298451411       0.293705170410841        1.62961076875110     
   4.02994893338488        1.73909521896156        2.21115968356646     
   1.45539946217286        6.19411537643852        7.59330255386269     
   2.28406356583918        4.10911044673923        1.58600092042327     
   7.94062895568819        5.91196026933544        2.16699695052107     
   6.13630161559415        5.67985912495146        7.69934603000889     
   5.62559102573209        4.03657048338715        2.15303302481789     
   4.00288629490127        6.42412346782282        1.57792563696348     
   1.76138520490445        2.32417018762563        3.84828933786493     
   1.59835812920012        7.88694548306580        5.46435187527397     
  3.762494788731714E-002   2.35302213701079        5.99692944533888     
   6.29177788484647        1.98186884179536        3.81808630921913     
   6.30446038609194        8.20583276375654        6.20745328286348     
   3.89994912675652        1.78666160128491        5.57079454831306     
   2.49769803054763        5.88245201974383        3.94907718010279     
   2.33367242436400        4.15839614499877        5.99746592331242     
   7.86132199193813        5.96151651103391        5.43366966779091     
   5.60735237105470        6.49053771973365        3.93927211900092     
   5.59050281424254        4.16899206821513        5.45009324136098     
   3.96645786881558        6.51971468868557        6.15232301859707     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.206791606164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154567525861809      -4.134336384759432E-002  0.449798850064038     
  0.267951935333665      -0.374608850146922       0.236809981550253     
  0.492409219932051      -6.597232195925185E-002 -7.368540498435582E-002
 -0.291886821289816       1.949049464449735E-002 -0.422891559736824     
 -0.278748703943447       0.243441925074564       1.479214875699740E-003
  0.301496112801621       0.266805490086711      -0.184458101294090     
 -3.026254828043867E-002 -0.120198131584923      -4.306239002901695E-002
 -0.114807195894870      -3.896718266379849E-002 -0.388468190566238     
  0.211571973070150       0.318944201960661       6.130348634997418E-002
  0.387395487021208      -2.987304345843557E-002  0.557271364469270     
 -0.664008660307158       0.228125361845348       0.120057317302900     
  0.286354289782294      -4.995159108127087E-002 -0.168398525594499     
  8.770375229469399E-002  0.695276893504509      -0.358174181256125     
 -2.997736876562835E-002  0.472021501687404       2.525960767458107E-002
  0.245589794734161       0.479622663604295      -0.398564335441239     
 -0.274946138091228       0.372369461590960       0.124737492483672     
  4.569336514361796E-002  0.256345706170253       0.351464959740553     
  0.316912908672376       0.760867791235026       0.558754569920706     
 -0.284482531053447       4.839780198229065E-002 -0.238075147934047     
  4.874591017830145E-002  0.420481360655406       0.272572590728681     
 -0.150438059546482      -0.574196151352770      -0.199135596039455     
 -0.970692281348779       2.776263186051147E-002 -0.306963219380056     
  0.311345131090901      -0.312749271246973       0.327731133602387     
  0.433219916987292      -0.439530896576092      -0.175126878746234     
 -0.438405758766545      -0.114553695818771       0.582300038546875     
 -0.121122996353181       0.387316360929680       1.870569825172665E-003
  7.446418916136464E-003  0.317673749800896       5.203636605967508E-002
 -7.518785920004109E-002 -0.102991890197904      -0.107765028716808     
  0.164544285151077      -0.145114161504357      -0.183333729277581     
  5.429001775454501E-002  0.249721582489002       2.204420081322482E-002
  8.327027099733543E-002 -0.347410608753319       0.124052353727443     
  0.177157689264202      -0.240195657092329       2.205883379778642E-003
 -0.274897884643704      -0.223604657682168      -0.551314272931060     
 -0.268356895384219      -0.204108043228943      -0.330227230024912     
 -0.522179612416401      -0.555873487932103      -0.509079535529872     
  4.158407614399681E-002 -0.506107449009718       0.522384296634352     
  0.129555404541653      -0.320285292851301      -1.389456642491130E-002
  0.539828149210092       0.167723495153956      -0.224136520921535     
  0.183225721993432      -0.561929352891831       0.317300890577288     
  0.133638880549968      -0.360726903273696       0.174329168841277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.0337194278433        15.3655739839909        11.7344877284078     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.9874675980749      -0.561782226493027       -2.33359307931222     
**************************************************
     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
--------------------------------------------------
  2.361361639716657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95637779187129       0.168639856422595      -2.383889648758839E-002
  2.998801126544104E-002   8.01765090982686      -3.785854687616647E-002
 -2.311040774480437E-002 -2.386538957152105E-002   7.74699855647588     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120292477311834        7.15296180111371        7.39354881655702     
   4.19595540009092        7.05015230603806        7.30509528665144     
  0.269563292775263        3.08877945441451        7.40905597572304     
   7.82853046422945        6.92449351270896        3.55091816727139     
   4.17256019076247        3.18118751939407        7.36205328366812     
   3.89509311134988        6.88091335147972        3.44321199857724     
   7.73175666925921        3.00491700207053        3.47674222867438     
   3.85821839929904        2.80567619288381        3.47023807580244     
   2.02605540696070       0.917988052545507        1.62442963853577     
   6.01584384180917        1.03725891801585        1.54981892601858     
   1.97479105400551        4.97533778661814        1.61072467413631     
   5.99256187595883        5.06619083039678        1.57925751262937     
   2.00414768131185       0.986556908079164        5.55870409419200     
   5.95067496435356        1.04284779874208        5.45591892851239     
   2.11828959868783        4.94959028028100        5.47597920500063     
   6.03550179277372        5.04528868086357        5.43290387246781     
   2.26254947600498       0.506067729989500        7.38215690261460     
   1.67995537520114        6.92454204820430        1.91591504096566     
  0.142452984676440        1.27059078332612        1.26317757294828     
   5.71351996754105        1.23117096305907        7.36434881120943     
   6.22954299311862        7.12056192618207        1.29774224583392     
   3.93202528224042       0.717090687043827        1.85746322034663     
   1.67189241854185        5.23195057229993        7.40964581571163     
   2.32989645645930        3.03679829124111        1.30704775266310     
   7.91196729720071        4.81749957361915        1.88333874386333     
   6.25183506431245        4.74253272874663        7.32932812440437     
   5.72325317336183        3.04256908883683        1.78361045707466     
   4.10826524586269        5.37758970051246        1.27582875717793     
   1.68145437318536        1.34939981824307        3.55550514059840     
   1.80720930937436        6.74357553603782        5.04039900136786     
  3.755148090828383E-002   1.15985776948050        5.88384218441690     
   6.37317616743250       0.864369129480211        3.51534797894309     
   6.24014094226989        7.08196447267648        5.79026867344117     
   3.93143947386702       0.783481450566420        5.16666094517453     
   2.42647508041598        4.65023860726790        3.46132855384137     
   2.26944859758621        3.04190023053825        5.80816106927285     
   7.94782956820065        4.82778160514686        5.14650964753803     
   5.78699785225710        5.43779806551607        3.48906498479315     
   5.70017401609450        2.96103333255427        5.06876388833255     
   4.03954459619819        5.27259055067799        5.65730305235734     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.344355015943     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206296061826746      -7.348113906681275E-002  0.228253929160118     
  7.566336096628266E-002  0.539994121910584       0.392697431851517     
 -0.286918424316293      -7.189850705434117E-002  3.550082862528088E-002
  0.587178773068012       3.145743155950275E-002 -0.227798619102901     
  9.730756389551835E-002 -0.171427829051069       0.312192575122780     
 -0.737703405464716       4.548219034086823E-002  0.116726830935316     
  0.469109202968782      -0.429912518077725       0.162174035439063     
 -0.183276619429854      -0.360003511473769      -3.495004187011890E-002
 -0.397680267644237       0.474810434427894      -0.144675072155802     
 -0.137758623346895       0.328338037016161       9.534639227393379E-002
  0.508568455771558       7.941951463796562E-002 -0.214305918297795     
  0.271341085824338       0.139597570618642      -0.540810058272276     
 -0.253648800061733      -0.172222689143874       -1.36861549463634     
  0.380200923731206      -1.736269368905585E-002 -0.165710174742261     
  -1.22660699334303      -0.166655769203068      -0.635340720878406     
 -0.226756560590858      -0.118066142891863      -0.213113165728898     
  5.196842175728810E-003 -5.856888287838466E-002  0.555467943127640     
  0.140252061220943      -0.440959544630882       2.179017382774827E-002
 -9.247813076275517E-002 -0.273558002110345       1.582419577730701E-002
 -0.682829742576309       0.298464735004121       0.199958734036768     
  0.454991622636043       0.215700206141006      -0.178202673942626     
 -0.131645668749875      -3.872844378311958E-002  0.321408195845513     
  2.649504486030078E-002  5.894060991176419E-002  0.135739431153591     
  0.166365445173194       0.299427124890825      -0.534870744929054     
 -0.202191713126934       4.417243367349467E-002 -0.119667839667272     
 -0.192368050059021      -0.310342870748403       0.403613468503290     
 -0.204580777649802      -0.510739650008650       0.234748212582827     
 -0.124883734068042      -0.259545511085652      -0.139360530908359     
  0.351204024682543      -8.804003505693343E-002  0.262386988214973     
 -3.516061689532102E-002   1.04992065910528       0.256863709837377     
  0.630469395688793      -0.114391033712634      -0.289229084421477     
 -0.153913878583708      -0.313003551712826       8.262896650230173E-002
 -2.046044860007822E-002  0.552378349078461      -0.590382466466756     
 -0.202443375324960      -0.332311534313030      -0.137072275492578     
 -7.216872980834953E-002  0.263462788619433       0.362096198036193     
  0.308016144762172       0.208525095676554       0.236852316986607     
 -9.554972087463535E-002 -0.166429013402855      -0.117182275377192     
  1.800963497737013E-002 -0.122313538725889       0.417616321645842     
  4.165825625440221E-002  0.186430953460454       0.418837275911032     
  0.934731323986247      -0.191925885420085       0.396106897911388     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.81238836658133       -1.93835123902678        7.60274118661052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.05654703863064        7.21418680280115        5.45162039826041     
**************************************************
     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
--------------------------------------------------
  2.361361639716657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95289258822624       0.164848127396602      -2.695722964933842E-002
  2.999217787701198E-002   8.01249776366589      -4.572227230159374E-002
 -2.312961156244487E-002 -2.388522074863946E-002   7.75343600012371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.120211236268836        7.14920430813400        7.40227746111231     
   4.19619287361814        7.04489393474670        7.30816155211043     
  0.270954634016677        3.08548646642043        7.41090064014435     
   7.82658975665137        6.92011816239998        3.54299291061711     
   4.16712633688569        3.17158671190675        7.36160028910132     
   3.89763220657710        6.87291195895964        3.43816449870205     
   7.72788665017599        2.99164395429281        3.48189991514321     
   3.85166830500949        2.79972866280584        3.46413199859783     
   2.01788637017132       0.916313844366152        1.62017566141222     
   6.01632745491873        1.02022855651769        1.55886362997839     
   1.96618496174890        4.96177551666083        1.61426494506979     
   5.98901461559129        5.05864940765661        1.57525978980720     
   2.00454774272951       0.974140594673091        5.55378352183310     
   5.95799048527825        1.03658393375100        5.45036658651067     
   2.12356251741904        4.95407260682580        5.48122127500063     
   6.03098171773833        5.04874260249252        5.42514632142228     
   2.25226752580915       0.502124762824924        7.37503381199856     
   1.67603536267797        6.90698326462588        1.91111611906026     
  0.129300772551784        1.25348374097046        1.24100830362295     
   5.68771869932219        1.21408360987060        7.37474342964622     
   6.23455289689243        7.10355534727155        1.30245421550637     
   3.92616026453113       0.689538503445409        1.88924489626414     
   1.66823724152662        5.22310441601062        7.40301317206338     
   2.32634170386681        3.02830944739190        1.30716604057095     
   7.89013811040011        4.80690354878562        1.87278307666835     
   6.25343755454641        4.75466764576392        7.31282067917330     
   5.71438845515099        3.04402212960879        1.77657088791862     
   4.10703256953769        5.36144419076310        1.26593876593362     
   1.66464079427550        1.35499524239010        3.53559110006012     
   1.82248738778733        6.73512091875953        5.04026292250979     
  5.519809913460963E-002   1.14087939095261        5.86831721954975     
   6.37657263388921       0.854312253083058        3.50755355961082     
   6.23426148075053        7.08068443039117        5.76289542671370     
   3.90104202697913       0.776704558288486        5.16410830373466     
   2.40370340285742        4.63651003175421        3.49153032434508     
   2.28760262210959        3.02832144663029        5.81137235604927     
   7.94310217084135        4.81345148776658        5.12674372682425     
   5.80687755849516        5.43828484528512        3.51390881389861     
   5.70994671077712        2.95323808266652        5.07011297134776     
   4.04420829307668        5.27739514677003        5.67203711178762     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.386020235179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.167229073645484      -0.144886126729932       7.592615187724031E-002
  5.950953741305153E-002  0.536500033602701       0.332220165710999     
 -0.319483888448980      -4.210349434210363E-002 -9.624148453844135E-002
  0.633873663490349      -6.412413992817975E-002 -0.126588123611512     
  0.175149976634328      -0.118638614429163       0.254285398125493     
 -0.723322705716343       4.558075482726617E-003  0.238710973206669     
  0.435117085341990      -0.236379451939494       0.120441315564255     
 -0.173088007832368      -0.366448331974336       9.467987575918708E-002
 -0.339385106989230       0.354649465378492      -0.143530188734686     
 -0.234162924320068       0.486503472065629      -6.708251015585276E-002
  0.514770659492897       0.146145402086186      -0.167549411248294     
  0.232452913365014       8.703765529743808E-002 -0.493375609585077     
 -0.315394321860480      -0.104730820084513       -1.39508765236319     
  0.185228017347999      -3.943873033839479E-002 -4.892870170899702E-002
  -1.24432028373028      -0.452061312887461      -0.650262797803950     
 -9.155106508174284E-002 -0.197245226158709      -7.225334510402381E-002
  8.848268766865190E-002 -8.209528343317143E-002  0.759083816122416     
  0.145053092947290      -0.379894716275686      -1.409949941308917E-002
  9.249624958913578E-003 -0.232050695441539       5.113813017404756E-002
 -0.585017160841248       0.258809807462311       0.219950434546579     
  0.403249762394401       0.196096106943390      -0.192230268624583     
 -0.183674082899133       0.107058081659725       0.142022149950818     
  9.543242125506793E-003  4.460693020775782E-002  0.213348777137060     
  0.146645799533841       0.291631685437561      -0.531132366952038     
  3.926121156369797E-002 -8.179251792099452E-003 -0.136624461321796     
 -0.144821628106352      -0.364712479704876       0.350615240281318     
 -0.204469049491322      -0.591124261986746       0.259744371048872     
 -0.175396314335759      -0.222205777796278      -3.599867535796317E-002
  0.408964224781791      -0.174769215135673       0.386734569875536     
 -0.118301712135654        1.16512250544721       0.229759658192145     
  0.530211397338933      -2.278441742577218E-002 -0.170440793017011     
 -0.192330001459547      -0.247208643258718       5.019037430426551E-002
  2.601917436754349E-002  0.507221911966878      -0.442397603940001     
  5.532256651667868E-002 -0.315959859111017      -0.198977529618925     
  2.230357103437250E-002  0.226403808017281       5.909936858577736E-002
  0.180273462406097       0.334994551931162       0.237822501074829     
 -7.739329464287180E-002 -0.124806165879815       2.388383389513152E-002
 -0.190052529916504      -0.139682865260173       0.174016578112640     
 -4.660445973808414E-002  0.212727484612941       0.394001516258674     
  0.900090553244627      -0.250464085522419       0.310007947952589     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.01645787820166      -0.135535366720779        8.75567732039889     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.09563105739493        8.68702810235301        5.12295559155880     
**************************************************
     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
--------------------------------------------------
  2.361361639716657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02685383811709       0.132987395565976       0.108639570415231     
  2.988975810217430E-002   8.00481409986957      -2.089148266987691E-002
 -2.317289481115792E-002 -2.392991799698909E-002   7.76794527558151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.431290337148926E-002   6.74442632678280        7.47236101549904     
   4.13757978018242        6.79722206355965        7.39087352782635     
  0.263762200997993        2.69514012223746        7.39429052119841     
   7.95966703113790        6.43826561103830        3.69702480421283     
   4.21833935943016        2.85326205275833        7.49890901374897     
   3.84505563291275        6.54899368957869        3.58249823796062     
   7.75035538712543        2.47537567126940        3.52152108259515     
   3.85560851192047        2.44259337021778        3.63661569212627     
   1.98739800783075       0.586265974078279        1.64004850194966     
   5.97830377133608       0.594836804655292        1.75431722221607     
   2.06259714722977        4.59740059045171        1.61890905280856     
   6.02125514823229        4.73951626253405        1.62814383112757     
   1.97091923601779       0.622637698455706        5.50845663239824     
   6.01990540292812       0.630363683017967        5.61224483710934     
   2.01107156373858        4.57448518505520        5.47366374669768     
   6.07525136087849        4.59154394883015        5.49281659401151     
   2.12793921220570       0.284481613197347        7.47879604557089     
   1.61116470355044        6.48973426375089        1.90984723009009     
   7.98795253989218        1.04581319344182        1.58935216013723     
   5.65611494206211       0.860679777944078        7.47003602784208     
   6.37097209751540        6.74195436217202        1.36647394981325     
   3.97234615943901       0.210224248934768        1.95462569480192     
   1.65867406724079        4.81784521368998        7.46721894276561     
   2.45847948303205        2.70524273875685        1.34960875680931     
   7.94941122409266        4.45283798836932        2.00011648775738     
   6.33569139655150        4.16891762251815        7.55809781485747     
   5.66658965376872        2.53830994076230        2.10455956302211     
   4.11520356707091        4.98503491341385        1.25862914794876     
   1.76430507368371       0.933219564416028        3.61397395812428     
   1.77506982038058        6.57436679803925        5.20023194545227     
   7.99889209344247       0.973728985247309        5.91688465052732     
   6.33115824168856       0.301565766555260        3.74068356097349     
   6.19240937269062        6.66487971009423        5.92724459534710     
   3.97777301197933       0.358383796436999        5.23187958485928     
   2.34840168780556        4.34578308352074        3.51557163264067     
   2.24756268002055        2.64610314784423        5.84815785787753     
  3.348075737344867E-002   4.19866642787203        5.17956016778023     
   5.75250695105802        5.04750683424663        3.50745471443277     
   5.78095858322798        2.59277938488699        5.15048780392006     
   4.06338252359606        4.82150495967731        5.75844141664452     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.262996027086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.371112943925837      -0.143680154068234      -0.146183736959754     
  6.811953958857635E-002 -0.271949885570347       0.149444781835097     
 -6.038445776466869E-002  1.951997802859665E-002  0.310696683972617     
 -0.362468286688388      -4.643757560311620E-002 -0.402925102880888     
 -0.211814019208356       7.855334557616001E-003 -7.041568061491998E-002
  0.168132588577310      -0.646891410039650       6.826561265380415E-002
  8.270760503176748E-002  0.551732168437411       0.707678495110903     
 -2.362109566196356E-002  0.162983021848361      -0.144820316598165     
 -2.489261164344708E-002  0.127850574457193       0.508452672599717     
 -7.243953873435521E-002  0.576694945314675      -0.238560080800784     
 -0.384282511728203       8.041851210351131E-002 -0.115776623183956     
  0.528217186492382      -0.563574285019353       0.377621609876423     
 -0.144863562626094      -0.191905489820203       0.307663297889041     
 -8.485358227140198E-002  5.438281821090154E-002 -0.556758988439581     
  0.252177620064944       0.100271755258270       0.315439105753195     
 -0.522423412318024       0.229407423299749       0.313517691608324     
  7.591632106501618E-002 -0.217513446212987      -0.326440747697547     
  0.445934940974226       0.162618630676983      -4.582493330861130E-002
  0.576286876460941      -0.200390801305102      -0.874273588629498     
 -0.283589745775804       0.184151560614845       9.379589672447367E-002
 -0.130657978700432       6.230488733931568E-002 -0.105012584092994     
 -0.266948766457381       0.309957374092707      -0.332983493981772     
 -0.126949090740539       0.200770101521679      -0.358314254150871     
 -0.407462520546707      -9.912544449140273E-002 -7.329432094970095E-002
 -0.208091332310764      -0.430673963647661       7.480744218308902E-002
 -0.345996745192220       0.205701489218438      -0.243263445223021     
 -5.221820800007537E-002 -0.213750465548472      -0.490390825043600     
  0.205451018370941       0.147468794174746      -0.136585856950997     
  8.348383680583581E-002  6.766393066609115E-002 -0.374167594626333     
  1.063821503253585E-004 -0.373729430757613       0.103783653792277     
  0.196047048284442      -0.312685329994949      -2.041048610748818E-002
  0.178586282801436      -0.115063459091366       2.821296804180366E-002
  0.545580407358829      -5.279395534915876E-003  5.498192300525038E-002
 -0.235850006353954       0.125601723959965       0.317667380383340     
  0.224643151396672       0.266084976736431       0.370434542258910     
  0.380702260199161      -0.151332118787990      -3.562498394365869E-002
 -0.467918486323719       0.467936734637780      -0.141483871470995     
  0.132674788135058       0.196356436783862       0.372521181727242     
 -8.740026162220949E-002 -0.284055585016862       0.436624236036266     
  1.371343856109864E-002  7.532769103214616E-002  0.304513710229529     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.6638112649412       -14.3831523171415        2.50875190479896     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.99466716588685        1.70502545297539       -12.3450892770323     
**************************************************
     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
--------------------------------------------------
  2.361361639716657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02832425962617       0.136460340921834       0.109282424291845     
  2.987059132908962E-002   8.00498507298088      -1.422725243256192E-002
 -2.317784156222200E-002 -2.393502635087815E-002   7.76960350999147     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.743097178688992E-002   6.74507510626734        7.48104839187983     
   4.13242746236579        6.80602089142815        7.39183233561732     
  0.267601755402610        2.69442224303908        7.39535490038603     
   7.96506057488811        6.44213137739842        3.70973002814525     
   4.21729100233478        2.85434959070545        7.50440997847825     
   3.84549560370520        6.54129267835444        3.59781785629301     
   7.74701854936619        2.47490848863181        3.52053927557933     
   3.85225404474177        2.44595546943650        3.64716631836377     
   1.97630790678606       0.591162987132575        1.64562416683858     
   5.98768037078672       0.597470249334058        1.74445514091696     
   2.06908100270057        4.60119047729236        1.62431213422352     
   6.03067966268569        4.74702749921367        1.62918925093924     
   1.97035263394344       0.613614036849799        5.51364197507514     
   6.02193600593819       0.630267358405500        5.61525418092805     
   2.01145749187904        4.57099292462907        5.47406287791551     
   6.08388655097637        4.60181943306689        5.49391494145640     
   2.11973143675918       0.248030240596469        7.48972407378871     
   1.62945593312041        6.50816818022400        1.91403573361541     
   7.99316728341122        1.05543997430723        1.57837972263718     
   5.66452701444359       0.846446147154669        7.45757608734758     
   6.35900235372439        6.74249982860096        1.37221333154201     
   3.96455857449015       0.233030980433356        1.96755278004548     
   1.64536136858113        4.83256399516853        7.46401005737377     
   2.48685901017966        2.71530196890363        1.34418237094741     
   7.96122937386124        4.42735293228700        2.00581687534597     
   6.35207597002370        4.17197961579082        7.55353319699254     
   5.68134270532898        2.54616106140971        2.11454071613130     
   4.12116911942310        4.99314607707577        1.24336884578731     
   1.76843301401274       0.912154121935418        3.61158589199421     
   1.75795463550895        6.56861270582523        5.19885737998635     
   7.99639694442217       0.967299297917214        5.89786037655758     
   6.32462092041024       0.295418382909483        3.72538130984826     
   6.17099101913293        6.67128502095815        5.93219729416266     
   3.98482434298865       0.372956701392146        5.21220295853252     
   2.34912338355646        4.35652263570418        3.52131391193732     
   2.24555966707110        2.64984649989237        5.85716000242858     
  4.831432023931911E-002   4.20571170440961        5.18511050720577     
   5.73107196953806        5.05725627892861        3.51248366804681     
   5.80234372265885        2.59998278417993        5.14219327424665     
   4.06970913456985        4.81885761998538        5.78625286578464     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.218771796644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.306208126837029      -0.199785125306045      -0.187863682585165     
  9.137954693972782E-002 -0.408016492941748       0.283016365530486     
 -9.755679581623786E-002  5.776391593166740E-002  0.270925125972358     
 -0.366027631801962      -5.090986239632033E-003 -0.479584344621195     
 -6.959991620057442E-002  8.897797859797385E-002 -8.942568110983701E-002
  0.160285987724743      -0.398411465746772      -0.106904571165981     
  0.104239749668423       0.501752087040092       0.794091958791876     
  0.113831719487044       3.643663490913617E-002 -0.252482308133148     
  0.214809024957977       2.798863097844665E-002  0.537018371509627     
 -0.282867110983468       0.603199022770274      -9.375510262064990E-002
 -0.383909890424078       0.199784821743429      -0.245748942186218     
  0.413524182528246      -0.655008745962912       0.315784298854185     
 -0.163776015627917      -0.148205753911775       0.180804508508037     
 -4.553402605908706E-002  7.861696638569107E-002 -0.895986368743328     
  0.238593347745167       0.181721990239595       0.432338424678955     
 -0.566739810667759       0.142798121735067       0.390471222677407     
  5.018060633969185E-002  4.339420294738352E-003 -0.291481721644721     
  0.278456451729318      -9.735754197213931E-002  7.002139786950195E-003
  0.653057078107889      -0.223331764040294      -0.863478245628932     
 -0.332454511636971       0.325505915874619       0.333605303611558     
  7.546111902744598E-003  5.119845576963949E-002 -0.138468951228098     
 -0.261806189410840       0.271206532707341      -0.410153051438486     
 -7.258679181747500E-002  0.105572000210056      -0.252789328156288     
 -0.547485784280768      -0.151086968183089      -1.423061516110169E-002
 -0.270463838419816      -0.206467227980329       7.522607393967906E-002
 -0.374803058338517       0.211486929306388      -0.117713275583950     
 -0.125667891811148      -0.242015099456650      -0.565909687164236     
  0.239674300789917       9.084950974183280E-002 -6.204180808231861E-002
 -1.649601255384577E-002  0.229233003870655      -0.505561018856758     
  0.124350307955092      -0.425195098028294       0.160589658538424     
  0.190843821726703      -0.303212049131985       0.102630144487890     
  0.255277739754734      -0.112879098928994       0.141429407970574     
  0.676621661332123      -6.135275753732729E-002 -5.199492575228646E-003
 -0.272137567087377       9.246732093349343E-002  0.487232437974939     
  0.268510923150217       0.201879159913181       0.380777802190835     
  0.409143202311557      -0.171851886446211      -3.775858951296827E-002
 -0.585788468791461       0.463004447547006      -0.216352293364947     
  0.316846586200803       0.106883676839463       0.299018413884737     
 -0.163048867995410      -0.308833893114974       0.478770460377972     
 -0.102577062983513       6.246252858757922E-002  0.181420267207178     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6058569162303       -14.4736774264281        1.40823404900160     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.62792052307308       0.606817278271714       -12.5981583306007     
**************************************************
     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
--------------------------------------------------
  2.361361639716657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02876985603978       0.140919459600525       0.109216360309915     
  2.985083416445005E-002   8.00504356411759      -7.505391426807690E-003
 -2.318303824009800E-002 -2.394039279630883E-002   7.77134552408558     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.093476009466399E-002   6.74551057930734        7.48917553306870     
   4.12751859602410        6.81504112348945        7.39318630648970     
  0.271376802634817        2.69388333286676        7.39680090418826     
   7.96877456822412        6.44693803543808        3.72157333688627     
   4.21576680445428        2.85568667804866        7.50859293455320     
   3.84558387013161        6.53344138917565        3.61290264018486     
   7.74317109011482        2.47629353699715        3.52011083093912     
   3.84878958642342        2.45024793168070        3.65724481366692     
   1.96635861976815       0.596121735865026        1.65232586687312     
   5.99507478702858       0.603341965095808        1.73371443428843     
   2.07294448316386        4.60641110773587        1.62824157630355     
   6.04125485007316        4.75286978751468        1.63180652688470     
   1.96740900039832       0.604094950093740        5.51981484421241     
   6.02353588931762       0.631138007936228        5.61526764917156     
   2.01230463239475        4.56953661276908        5.47704920002324     
   6.08911604300024        4.61475290074468        5.49601678017638     
   2.11149957880352       0.212886489992567        7.49629238273922     
   1.65103363440178        6.52450259776804        1.91978016440807     
   8.00267520109948        1.06242450705630        1.55545386303206     
   5.66664500961810       0.836566530916118        7.45231373274470     
   6.34541563404179        6.74282228389696        1.37570073190519     
   3.95792974945420       0.260747593512949        1.97630960944247     
   1.63363357120658        4.84760394752912        7.45963926187250     
   2.50763500705651        2.72267108601823        1.33923196218477     
   7.96866851513467        4.39804865395584        2.01079345844140     
   6.36120591836831        4.17751145915867        7.54720215359931     
   5.69348907748434        2.55491540204114        2.11539591494052     
   4.12823941129313        5.00259782790494        1.23027284986153     
   1.77011976026044       0.896589927044994        3.60315330104795     
   1.74330586693393        6.55857329391899        5.19657473992821     
   7.99586780737484       0.960138493722003        5.88059194930461     
   6.31957458472186       0.289346575765612        3.70728594327953     
   6.15904610399572        6.67794060781861        5.93753450671969     
   3.98736857187557       0.389218533413484        5.20078264557259     
   2.35303678823382        4.36810245476146        3.52951484655023     
   2.24695017187866        2.64905729024407        5.86409946072268     
  5.448550189092772E-002   4.21613110708270        5.18655898839258     
   5.71432085286908        5.06965996958951        3.52088257004062     
   5.82029984367265        2.60621803184775        5.13997652654619     
   4.07173064651192        4.81665089732269        5.81826362677350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.185480102657     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.214912468041665      -0.225675335924368      -0.216572008693370     
  0.145084772173191      -0.525919905880682       0.425903663523407     
 -0.158752060901345       0.114480274600613       0.232382287459987     
 -0.366712098007573       4.104821201664938E-002 -0.540279103272743     
  6.422342915007347E-002  0.166219353030511      -8.653085383472459E-002
  0.152236427217853      -0.128192081383490      -0.295147323300381     
  0.106554457884715       0.431077592654469       0.828284640295659     
  0.239319010137223      -7.891413734951115E-002 -0.368558428845090     
  0.455296566614520      -7.305426192795933E-002  0.467019210140499     
 -0.453473243314137       0.566812702206207       1.943626294000295E-003
 -0.331806608441982       0.257783441664907      -0.326621009430413     
  0.225661420950706      -0.722449776414348       0.215113029474090     
 -0.150556950297037      -7.725780475667013E-002  2.044665431815230E-002
 -3.504128171783430E-002  0.107968721760809       -1.06975927752713     
  0.200116971354774       0.210648420127635       0.518210498673564     
 -0.604707322137717       3.999621460677719E-002  0.478825606122219     
  3.510547539939847E-002  0.200483603117944      -0.215210407994929     
  0.122961529192755      -0.318500686686441       5.152118997719624E-002
  0.678350027346199      -0.209328570405093      -0.761169179272359     
 -0.326324639663745       0.413548932672929       0.433269100083842     
  0.137994630158645       7.864557836807305E-002 -0.157813188323759     
 -0.312577145883455       0.193346120140026      -0.422611340454879     
 -3.677879701769567E-002  3.934969588314291E-003 -0.137426452212265     
 -0.669935106402172      -0.150050309812660       4.011419946500705E-002
 -0.281001000623968       1.605590247202491E-002  5.463828789591733E-002
 -0.341685543343831       0.209329279317150      -2.272140748024521E-003
 -0.170370711287844      -0.257727287275025      -0.558798486604217     
  0.252944326166480       3.209630858126863E-002  3.520735329099021E-002
 -0.103059586408054       0.340521109828858      -0.505017900226316     
  0.237041079147848      -0.397118234465608       0.211788350415796     
  0.180564178407417      -0.283542011932971       0.191155039427544     
  0.307907943347245      -7.459729335828882E-002  0.240432305033929     
  0.735046370092879      -8.640054231223569E-002 -7.400104285113278E-002
 -0.290039308836088       2.181737045050718E-002  0.569061825311702     
  0.297455140979159       0.138197444444910       0.343360299110292     
  0.378086498519715      -0.141951649528353      -4.955635770148432E-002
 -0.623316946305932       0.421328568443828      -0.267210799429180     
  0.455120578899385       3.708820699355682E-004  0.229414800643730     
 -0.226796473050432      -0.322629483056356       0.463696441286339     
 -0.141731399628469       7.677616542372269E-002  3.239845798880302E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.5803388822035       -13.9937405293566      -4.554763523073509E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.34829151157631      -0.703591851061827       -12.8685257572128     
**************************************************
     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
--------------------------------------------------
  2.331783173503980E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02863597729151       0.145409529540021       0.109659910185179     
  2.983350862014882E-002   8.00514043604194      -1.553672955540639E-003
 -2.318690108746729E-002 -2.394438183702015E-002   7.77264041569216     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.454581007632785E-002   6.74572068890410        7.49518667121437     
   4.12254869499313        6.82337073528816        7.39378761913011     
  0.274563986716462        2.69344408183582        7.39766309371905     
   7.97170567138414        6.45222598797535        3.73199168145765     
   4.21395766916024        2.85730854798693        7.51197199840238     
   3.84548781495283        6.52605424977223        3.62720327611886     
   7.73904962136850        2.47855432290518        3.52096767801684     
   3.84584951843391        2.45438722875628        3.66621399875325     
   1.95897894525648       0.601488296142735        1.66134564902489     
   6.00031983203690       0.612110617977145        1.72287161876924     
   2.07529902853391        4.61223081291251        1.62945870774542     
   6.05139171291323        4.75586400318795        1.63396364935715     
   1.96362978221961       0.594406872016740        5.52590993386184     
   6.02472581295885       0.632491958491675        5.61132067668534     
   2.01500090807053        4.56914328110542        5.48254538829179     
   6.08996100497776        4.62780855850129        5.49939802898352     
   2.10292043382028       0.179688405937224        7.49799256802329     
   1.67504464922921        6.53557888301787        1.92516120625863     
   8.01677603921465        1.06783355638774        1.52292483930041     
   5.66367772604644       0.832965946431359        7.45618964401775     
   6.33358595836542        6.74264324094792        1.37467457801024     
   3.95157943445193       0.291893393171534        1.97868153360656     
   1.62048151772311        4.86417845481017        7.45408415642335     
   2.51813315530420        2.72650538937775        1.33601877409431     
   7.97127672153722        4.36842160001795        2.01614345760001     
   6.36553911329264        4.18400724037801        7.53868993861799     
   5.70267158083124        2.56032366210898        2.10821115358062     
   4.13733529275063        5.01098771544153        1.21967725911053     
   1.76761005499234       0.887266001448059        3.59254034488467     
   1.73141528270019        6.54343763251971        5.19550686132190     
   7.99809884625657       0.948797994273873        5.86753539864366     
   6.31836964505546       0.282862462846402        3.69128598354322     
   6.15553258519612        6.68188583690157        5.94009611875577     
   3.98671928287861       0.406011561427046        5.19959162188475     
   2.35961564682499        4.38089735485944        3.53975230801171     
   2.25320422245198        2.64511302216484        5.87026094688964     
  5.095694152807147E-002   4.23017587063509        5.17984927568673     
   5.70439014831221        5.08241693712766        3.53330116791679     
   5.83251588461127        2.60949729554502        5.14204950746878     
   4.06959702889383        4.81399255212966        5.84962235914565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.186558589958     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.105152468024305      -0.202632687508667      -0.245336342025241     
  0.211835222456765      -0.579512751517894       0.567354384041292     
 -0.208955917530119       0.130599236222768       0.199179281724868     
 -0.371550347792541       5.890208519368996E-002 -0.580497553481837     
  0.174945664832978       0.177056886072319      -6.741064945337523E-002
  0.137826306570179       0.124609528313899      -0.473606697760559     
  0.121749277140782       0.349285731002309       0.818589773414307     
  0.309932530273826      -0.169578522490865      -0.469094536395911     
  0.661390635820478      -0.164059601074807       0.267144654237817     
 -0.555786613643926       0.454661697531394       3.455556555950822E-002
 -0.258501930071526       0.267476797940975      -0.340610224370665     
  5.038490368513276E-002 -0.735198376546180       0.126186545753191     
 -0.127794810076942      -1.128657323849055E-002 -0.119364063953848     
 -4.610858369452113E-002  0.120740026738483       -1.02490212860125     
  0.110318332350871       0.203204546836486       0.545353428434008     
 -0.606526766690102      -5.316677582421214E-002  0.547404162273952     
  5.494918619883376E-002  0.375021531040844      -0.145034564184756     
 -1.317454308743046E-002 -0.468855841162023       9.829548379573927E-002
  0.614817704577047      -0.169567765884473      -0.569167359995136     
 -0.276878469730661       0.445244446336598       0.352750206620398     
  0.234443261383648       0.152927700464444      -0.135639085657300     
 -0.357243084217170       7.020337278912742E-002 -0.354475376565283     
  1.991789155445094E-002 -0.139834927015005      -4.640130746127387E-002
 -0.760682576457296      -0.103775240643974       7.447066301450622E-002
 -0.252292350066272       0.224874761883428       6.714624740474164E-003
 -0.280741946169201       0.194698841747299       8.024055617281017E-002
 -0.195520147869800      -0.247668234493206      -0.486390514976197     
  0.226959928668814      -3.796776662616298E-002  0.144149391354702     
 -0.162672637416149       0.407529190636499      -0.382035848540849     
  0.355847654272245      -0.329976669144338       0.238867967063030     
  0.177368356688121      -0.234815211863144       0.245286616198606     
  0.321103023579640      -3.558151466478761E-003  0.280667528759475     
  0.724457513507951      -6.229188559866908E-002 -0.129789957067647     
 -0.320471414330902      -8.105320163188251E-002  0.564034815745370     
  0.317968485528417       5.925647962601761E-002  0.289689788576664     
  0.294452787818541      -2.914106058721817E-002 -6.495137680722646E-002
 -0.588809851044611       0.340573889916812      -0.273149314567966     
  0.537606814949241      -0.113028048354673       0.158703667659334     
 -0.268044204816840      -0.321595146924586       0.417438365126041     
 -0.112235135623622       0.110448166265304      -0.127391443001126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.9299379511063       -13.2008061304229       -1.95245613024016     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.13132433798319       -1.89900310503308       -12.9488564338498     
**************************************************
     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
--------------------------------------------------
  2.331783173503980E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02836565140895       0.150083166985983       0.109574723061751     
  2.981418467032133E-002   8.00474409943922       4.452090462902160E-003
 -2.319126243152364E-002 -2.394888565954301E-002   7.77410241179719     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.835530126574192E-002   6.74516660508657        7.50072811917498     
   4.11789686170415        6.83034879230241        7.39492957290831     
  0.277112283716844        2.69311562371044        7.39848142900849     
   7.97344705304360        6.45801967009943        3.74158876180090     
   4.21143179752250        2.85910898463311        7.51536266414751     
   3.84549980410646        6.51807500039177        3.64088504950547     
   7.73498227160713        2.48172551314247        3.52292720635983     
   3.84399054871417        2.45789075804571        3.67485243567333     
   1.95523435575854       0.606926034270827        1.67132325256773     
   6.00262037604880       0.623051327542057        1.71322536052391     
   2.07785548568276        4.61820752014223        1.62877692523815     
   6.06173949826918        4.75573873330427        1.63681815818153     
   1.95943944044962       0.585067273761669        5.53141253872933     
   6.02561515465441       0.633599689634840        5.60321771334244     
   2.01751587877318        4.56912151816399        5.49066653227502     
   6.08806734653691        4.63967403894630        5.50446868590736     
   2.09567113439512       0.150836197139322        7.49436384226807     
   1.69982122371529        6.54271348367267        1.93185633646598     
  8.558761223133676E-003  0.922107294144080        1.37398016871596     
   5.65506417988901       0.837703656743851        7.46674426637843     
   6.32639318401827        6.74259709256502        1.37268867888953     
   3.94554836268412       0.323013463626680        1.97668801693946     
   1.60886177262339        4.87928030438813        7.44997464160446     
   2.51573402983087        2.72764981834230        1.33346388099925     
   7.97201979605099        4.34255815699754        2.01959557657298     
   6.36540682120458        4.19368540828221        7.52778572086594     
   5.70941997536136        2.56398092233311        2.09217673202705     
   4.14928624136101        5.01740007722461        1.21049426441303     
   1.76261113617090       0.884687980030545        3.57735944620063     
   1.72396072676441        6.52361997024235        5.19541886039490     
   8.00098344442001       0.934902847948045        5.85984006531834     
   6.32309504075518       0.275922469106770        3.67622746934813     
   6.16279382891066        6.68283834461873        5.94005470769202     
   3.98268845354690       0.423153657909697        5.20731494620569     
   2.37032262463321        4.39455087456334        3.55418920743456     
   2.26611212610685        2.63815747157259        5.87580224101051     
  3.990285458452749E-002   4.24844964531746        5.16532824101637     
   5.70314305018803        5.09173228724500        3.54657084596521     
   5.83897151264957        2.60896153259372        5.15029897228046     
   4.06393069287481        4.81153643427208        5.87668115827958     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.219541352737     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.745437265007564E-002 -0.148891478364257      -0.260136947195973     
  0.298463915748256      -0.585910979541339       0.684234239528115     
 -0.253173660320016       0.121493747493045       0.179483634934883     
 -0.364770997191422       4.968874564218996E-002 -0.626292819814733     
  0.259418036055851       0.146660757301383      -3.575461527185787E-002
  0.124824597304557       0.331476393440949      -0.620441152776387     
  0.142236774662861       0.271587866915620       0.766198738180321     
  0.331606732299557      -0.228653027008940      -0.548060473416905     
  0.824602742260385      -0.248463113175319      -4.489421036351755E-002
 -0.581015898189491       0.282183958936969       8.669489251862506E-003
 -0.192622824283524       0.245412812701057      -0.288511834202684     
 -0.101290744802314      -0.697903809888621       1.421850859607392E-002
 -0.101635844813210       4.269620158994834E-002 -0.249194129909520     
 -7.527313947653205E-002  0.127173667036811      -0.802081156139755     
  2.797069290967621E-002  0.165889350033990       0.523162852912293     
 -0.599472996374634      -0.126154005135326       0.593295964539635     
  0.105964372166295       0.509727697154378      -5.937097798325198E-002
 -0.111094077856160      -0.550286692996484       0.132590719585080     
  0.458929108044222      -0.110466861464756      -0.324075926014128     
 -0.192826209740807       0.398489045234345       0.185429096142301     
  0.286112766357227       0.261904009949694      -8.917677485539133E-002
 -0.391377055343848      -6.473188466773011E-002 -0.233036016204540     
  7.716348453458455E-002 -0.294570188828058       3.469046259434183E-003
 -0.786720200128311      -3.979170356352339E-002  9.103655971112090E-002
 -0.210787961493647       0.396620020451749      -4.725520654776724E-002
 -0.183402130621067       0.162379096530499       0.139842231106568     
 -0.196912359110902      -0.232800884117250      -0.343926955715559     
  0.163998116826182      -0.106857631914207       0.267710302612215     
 -0.204366923990044       0.439359462557470      -0.113112534789527     
  0.462790711740288      -0.190875378632790       0.255911571504604     
  0.201199093357741      -0.155801113591558       0.256186579254024     
  0.281154986010309       0.112424474653310       0.253617783719238     
  0.634875376992142       1.609598441658254E-002 -0.164310768950753     
 -0.337300760248708      -0.221773850811286       0.470221261781440     
  0.328679171099125      -3.881414014099082E-002  0.188212948692482     
  0.140292658658907       0.124248630805907      -9.087616485736798E-002
 -0.519119760465651       0.203474810442420      -0.227521876213316     
  0.547582800917369      -0.213037937031361       0.123104779297190     
 -0.279986593364693      -0.306215841214365       0.320532137194056     
  4.259051547243786E-003  0.165186775938483      -0.271453249107166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.1004251957397       -12.4817856910284       -3.93417533316146     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.88766008165932       -2.90634364589917       -12.8429024158985     
**************************************************
     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
--------------------------------------------------
  2.331783173503980E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02800476492541       0.155203333260912       0.109033437933660     
  2.979414591491527E-002   8.00382214387268       1.003931240429175E-002
 -2.319361109750984E-002 -2.395131105286870E-002   7.77488972425837     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.101928789589324        6.74338551330029        7.50494813006109     
   4.11413533214864        6.83607882376371        7.39573170491323     
  0.278876262551929        2.69317953713767        7.39883346694751     
   7.97420998765877        6.46504001689254        3.74897347133190     
   4.20942848029828        2.86132461161205        7.51765279666466     
   3.84580032775805        6.51029583113091        3.65300136828400     
   7.73087577975126        2.48632547481650        3.52522285612375     
   3.84347851076938        2.46064724801654        3.68191364600635     
   1.95580134545539       0.611719208472423        1.68167114582160     
   6.00172938330683       0.634954257114878        1.70410026589006     
   2.08012701410853        4.62524608106922        1.62604999969796     
   6.07145645871659        4.75187303878175        1.63972961886231     
   1.95551222998024       0.576985483731288        5.53625794930328     
   6.02729551233910       0.635842589593326        5.59099547403004     
   2.01983500092894        4.56958662454482        5.50008305865568     
   6.08397558492574        4.65086400480205        5.50971257618835     
   2.09028932610267       0.130750292458590        7.48666136410604     
   1.72295690722033        6.54472557148075        1.94086390683638     
  3.014340615860666E-002  0.920933898736072        1.32935084222846     
   5.64214429966233       0.848683074172990        7.48158948796775     
   6.32347069790087        6.74419364968269        1.36990398082594     
   3.94072321765381       0.353724132114090        1.97130873871606     
   1.60045841387454        4.89052174403911        7.44770932906409     
   2.50210196695794        2.72671380644294        1.33239888061311     
   7.97018947166600        4.32115547307223        2.02140845462604     
   6.36166183681510        4.20433795071695        7.51624354608635     
   5.71335750109020        2.56649297515454        2.07195735448399     
   4.16336816443768        5.02157504323398        1.20636757370976     
   1.75563435802836       0.890092615256871        3.56117947001532     
   1.72316588356826        6.50235075672218        5.19800717837029     
   8.00471633835021       0.919822301409176        5.85725511578555     
   6.33229159438431       0.272055592625954        3.65979076742829     
   6.18003015006862        6.67910384559547        5.93630459627543     
   3.97369535905665       0.440555949043483        5.22134039710634     
   2.38786443622029        4.40821534700847        3.57238120143469     
   2.28080036882355        2.63011152217999        5.87736140702019     
  2.191001009935683E-002   4.26905887290820        5.14516739553263     
   5.70969973953265        5.09712305274527        3.56076421447326     
   5.84099485911601        2.60700255288280        5.16006640686131     
   4.05616929090751        4.81260464861441        5.89773671191800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.257299861369     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.135742755777116      -6.057793169708257E-002 -0.272029464493147     
  0.391608531185174      -0.556396646696108       0.770357429981622     
 -0.281762075497898       7.455963612998308E-002  0.174607493428969     
 -0.357826507742163       2.315218256227106E-002 -0.646673919801512     
  0.292669364641733       9.007737839752702E-002  1.045470207308543E-002
  0.125864904976414       0.470992206060453      -0.723317483988047     
  0.166426704940206       0.214109445703975       0.690651070342285     
  0.309878801170111      -0.263709892479928      -0.597597698019016     
  0.910484017563359      -0.303135030340446      -0.425388574674396     
 -0.544225638661231       9.174192969344352E-002 -4.623511759349820E-002
 -0.123759886705529       0.153225923306191      -0.172121214020698     
 -0.233391526627324      -0.604224872619977      -7.729032376551470E-002
 -7.596424360095017E-002  0.101655319360660      -0.352862745597925     
 -0.119073294994522       0.111276852015152      -0.479402587976074     
 -3.805156435082875E-002  0.113710594904449       0.460458755409187     
 -0.575396313000033      -0.189305430492529       0.621502585826925     
  0.185156359803055       0.570157262040121       4.266808225262786E-002
 -0.167543147847207      -0.541907673741730       0.140621368136719     
  0.291029271397905      -5.790928526703572E-002 -5.065333896328782E-002
 -0.103634758266433       0.299520614489502       1.445524199633553E-002
  0.299251733938637       0.349879012510540      -3.918600646214734E-002
 -0.434234099781666      -0.198504014764460      -8.941121615537369E-002
  0.122546847936899      -0.424214763426664       1.617624041633725E-002
 -0.744251841634887       4.489108273832376E-002  7.570433915948770E-002
 -0.153203902892127       0.526135339945791      -0.101227409131192     
 -8.028602852497595E-002  0.123755306648135       0.156473096676375     
 -0.176872765010652      -0.205130525146330      -0.188114926924474     
  7.801539248289834E-002 -0.160149616061100       0.362497592036966     
 -0.234019766764429       0.421938545605689       0.204608721026336     
  0.523249073798726      -1.225157496833756E-002  0.250793186389077     
  0.262997007769218      -6.604531797543353E-002  0.227441493817676     
  0.206777840112282       0.234714403804661       0.164749680569874     
  0.485697517324032       0.153357414101886      -0.173404303042432     
 -0.333742737601246      -0.384250456363179       0.321910100139561     
  0.304139702611974      -0.132631112483228       3.885775830972053E-002
 -3.116254677958163E-002  0.290123248044407      -0.103791096849666     
 -0.424151264650872       4.321561657736325E-002 -0.146787819570836     
  0.493434240873511      -0.275941635373453       9.732330069049765E-002
 -0.270734199293754      -0.271079017505413       0.217673315480553     
  0.193544020641489       0.214505024356376      -0.367256510115361     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.0133160539833       -11.6709634436442       -5.34407096978440     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.53004430002640       -3.64589082067351       -12.6047976336235     
**************************************************
     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
--------------------------------------------------
  2.331783173503980E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02801230194468       0.160272669584882       0.107889891728053     
  2.977286494448095E-002   8.00208107678683       1.501745737553287E-002
 -2.319472504420340E-002 -2.395246139050256E-002   7.77526313798243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.105212089839673        6.74110478043339        7.50765320473874     
   4.11133331883622        6.83957894538992        7.39661453454174     
  0.279896328933061        2.69338136108417        7.39873308290930     
   7.97463660037434        6.47178477972620        3.75406679890124     
   4.20796781958017        2.86290822600635        7.51858221682906     
   3.84656026037382        6.50262657690537        3.66321552445961     
   7.72758504302183        2.49112754564795        3.52809872758989     
   3.84371876823734        2.46252983388997        3.68790205159840     
   1.96085662451947       0.615653636005930        1.68972546446294     
   5.99844999729072       0.648370858980402        1.69496759785574     
   2.08271053758810        4.63238244579632        1.62120795068097     
   6.08043077304882        4.74524322096330        1.64177590826448     
   1.95141141118626       0.569481216946034        5.53930957030034     
   6.02887572342231       0.638544273043254        5.57574434827227     
   2.02212138418021        4.57011171819147        5.51105797997129     
   6.07769084722800        4.66147706189003        5.51658300813217     
   2.08680447736175       0.118891012073194        7.47875225192674     
   1.74205796163622        6.53790300149874        1.95228233813158     
  5.111608143367620E-002  0.918633427579343        1.28443975605694     
   5.62775729215552       0.864695360989839        7.50031186142557     
   6.32600036409092        6.74875579027836        1.36418188173102     
   3.93526594550973       0.378071932997482        1.96409113345218     
   1.59460439051594        4.89593038795699        7.44633398356376     
   2.47750054266306        2.72468827530570        1.33343706083050     
   7.96743824933278        4.30706377689838        2.02044327756846     
   6.35669874592800        4.21362433196963        7.50460055524705     
   5.71601670545005        2.56630315586787        2.04869949050889     
   4.17769615041533        5.02219023393138        1.20621356132236     
   1.74519041333051       0.901257353922371        3.54884987565442     
   1.73088630703527        6.48245450667825        5.20385069225556     
   8.01209385889328       0.906667019783918        5.85872149755112     
   6.34629692706254       0.273108937973433        3.64272231965953     
   6.20418715145100        6.67276342076187        5.92682692586070     
   3.96022576948591       0.453720547991245        5.23833076145602     
   2.40869827604170        4.41946834251470        3.58969284377425     
   2.29604026356588        2.62432808007989        5.87574689906999     
   8.02812886024548        4.44834903208340        5.22838588416394     
   5.72155055232718        5.09802566011521        3.57769404259475     
   5.83748643195789        2.60508440496974        5.16942314042348     
   4.04868990579061        4.81632348058263        5.91221042161684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.288537528068     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.243906826664020       3.644696746650696E-002 -0.260825928791104     
  0.482385827087111      -0.492216463105717       0.830247599403145     
 -0.288607725564576      -4.195447505217463E-004  0.186860872868359     
 -0.339977037705841      -8.738757236783315E-003 -0.658553207148281     
  0.275023113772807       2.525134090964430E-002  7.249220090874148E-002
  0.132157022026451       0.537401190838032      -0.787594662340636     
  0.189000704301905       0.190913339616759       0.596132876194652     
  0.257608831530125      -0.273960452805356      -0.627254201003516     
  0.889924186962703      -0.318152702879646      -0.761797739507737     
 -0.452036005465533      -0.113451701065717      -0.104962040407601     
 -7.267621633205788E-002  2.073978607127827E-003 -2.284052319496871E-002
 -0.326881081386010      -0.467878472233396      -0.122957825066616     
 -5.195809775183925E-002  0.168219713899842      -0.406428181968527     
 -0.149520437287642       8.876157031966546E-002 -0.141333386691805     
 -7.648401794853642E-002  4.641209895032224E-002  0.347943429325420     
 -0.522319388882006      -0.250973659482344       0.608857831349853     
  0.292495096410691       0.569134620152046       8.823384177707386E-002
 -0.190515777557479      -0.428028619454910       0.119377321444932     
  0.132035705415787      -2.076477626817115E-002  0.217265495829364     
 -2.851765959902596E-002  0.166437218673759      -0.176667171986079     
  0.273817574260877       0.372099499750379       1.414690175764452E-002
 -0.454230797146176      -0.304224104696400       5.932547362651207E-002
  0.163847295059428      -0.511105406544055       1.451699993359049E-002
 -0.623861160129082       0.132739905222119       2.649738857912103E-002
 -0.101372407945924       0.606222177687252      -0.141545808561804     
  2.518348712147483E-003  9.507482531765606E-002  0.104943539262209     
 -0.163488435009088      -0.128808019297575      -1.541268334071508E-002
 -1.693624090787688E-002 -0.192245768464221       0.423715688896587     
 -0.231110518990734       0.362492245829667       0.506644486036369     
  0.516768254197491       0.164932209059240       0.218123443716729     
  0.345963531108959       2.171027192754639E-002  0.172580977534766     
  0.105019219674758       0.348830144232088       5.414547671567995E-002
  0.299112227613458       0.311592138570117      -0.145215009600770     
 -0.333489533751401      -0.528236807723704       0.157139042969842     
  0.260412374725143      -0.219353973147460      -9.079966482996546E-002
 -0.188871286221036       0.429613653970448      -9.960872159964886E-002
 -0.307882571806619      -0.120307207485844      -2.740171151990805E-002
  0.390830731470293      -0.304479652362850       6.685231514448209E-002
 -0.244272474739588      -0.230632470111735       0.125485554926568     
  0.403852379201679       0.252582930243839      -0.419880760503670     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.7244222137803       -9.84593131599951       -6.20653691379038     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.92058772194063       -3.84007875164926       -12.2505361295246     
**************************************************
     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
--------------------------------------------------
  2.331783173503980E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02747436555359       0.164565691075364       0.106224995957956     
  2.975426956966024E-002   7.99987545865435       1.850935994587150E-002
 -2.319653611185691E-002 -2.395433162298579E-002   7.77587023841425     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.108472355118852        6.73836308659220        7.50863698891643     
   4.10895044451352        6.84097972911217        7.39767010778417     
  0.280441847989275        2.69412582344696        7.39921218510907     
   7.97372672830811        6.47641735618941        3.75637810651850     
   4.20653400086993        2.86352930855636        7.51883508047880     
   3.84756920006292        6.49516046305146        3.67137465784791     
   7.72436629125443        2.49584568997353        3.53095907158516     
   3.84371007289431        2.46290364772687        3.69211273266955     
   1.96920343627215       0.618144309851464        1.69611122557310     
   5.99256829703991       0.662387030719012        1.68567731089668     
   2.08546918152477        4.63988156689777        1.61526735014056     
   6.08744076710970        4.73664620404705        1.64174773337564     
   1.94688200106450       0.563063941930252        5.54081203334189     
   6.02921488551425       0.640462332864198        5.55923912584531     
   2.02451696257532        4.57045773547897        5.52281253875295     
   6.06834386844223        4.66991872113909        5.52434175120908     
   2.08386392483179       0.115372280775774        7.47194318775427     
   1.75609744572227        6.52508668072885        1.96379539569559     
  7.012560152924860E-002  0.914533317799938        1.24276161357172     
   5.61253611095611       0.882467293126250        7.51819085482195     
   6.33059948993410        6.75558236847816        1.35690240808964     
   3.92689371627726       0.396531721702412        1.95917918143837     
   1.59022629881226        4.89528693902678        7.44420077399512     
   2.44498320128327        2.72350570259916        1.33612304514382     
   7.96373980190580        4.29676169177289        2.01815722683494     
   6.35180981149276        4.22154776852725        7.49118930102974     
   5.71700994890665        2.56626500457525        2.02554081958873     
   4.19158634004601        5.01809915896961        1.20911967759728     
   1.73132494506738       0.918568579863500        3.54303396063306     
   1.74641522315906        6.46728689069726        5.21088887060337     
 -5.595240956140001E-003  0.731811008352451        5.75846571007297     
   6.36183620513256       0.280131714384882        3.62533926796931     
   6.23223393275881        6.66761902733366        5.91340478847652     
   3.94450064369466       0.459850064333437        5.25741589591211     
   2.43348902766518        4.42718908175310        3.60446389511985     
   2.30820019860300        2.62315720743687        5.87273506504546     
   8.00340797376471        4.46874021158926        5.19973000975359     
   5.73691930361122        5.09334554644727        3.59695699963971     
   5.82788987251336        2.60520402108096        5.17905193311057     
   4.04429447584404        4.82098604257354        5.92005015960499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.306598086579     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.326189848898278       0.135745843383095      -0.240671652321644     
  0.545172222920552      -0.420092427530589       0.858945869589365     
 -0.273551678936389      -9.785418448421816E-002  0.206934493056467     
 -0.314575583752519      -4.274738945772393E-002 -0.644135551974013     
  0.216180122046481      -2.614984186461289E-002  0.121293360453601     
  0.146444885086222       0.521765098341079      -0.815871845305201     
  0.207829345523059       0.205762176804706       0.514580789239693     
  0.187800570542742      -0.248036455150625      -0.629091787230027     
  0.745774410084307      -0.284322218662613       -1.01428564934142     
 -0.311247338056823      -0.317226882007975      -0.149087625241771     
 -3.883121165313649E-002 -0.215141703961282       0.124832272607391     
 -0.378985779052099      -0.319816457267494      -0.121741184228691     
 -1.887992070736762E-002  0.231723209033858      -0.416145332130563     
 -0.157862027054380       8.495690307811819E-002  0.149518232932865     
 -9.038269352026550E-002 -2.597106031947830E-002  0.189336007626202     
 -0.426553745056610      -0.300787899791101       0.551288969359670     
  0.432415255674086       0.510133877414402       0.110769471414690     
 -0.186617341085845      -0.247597576156551       8.504951738439882E-002
  7.911505744238346E-003 -9.834682347341849E-004  0.461758418864153     
  2.341013369011263E-002  1.986666799275473E-002 -0.328511650128267     
  0.213897990047235       0.332451040508385       6.497453434946933E-002
 -0.436774594101237      -0.377709995702660       0.184305773481018     
  0.199785103158596      -0.534625260820797       6.417115086140807E-002
 -0.446386594217734       0.211636587850934      -4.258594822712609E-002
 -6.291805928467388E-002  0.670156623632177      -0.183538701769712     
  5.269306405330038E-002  8.438545403154629E-002  5.776914387027539E-002
 -0.163693443809432      -3.271457124719681E-002  0.134440625202130     
 -0.116541108217649      -0.187361030158101       0.441384346922179     
 -0.182378101924771       0.258963589525481       0.708182802816005     
  0.443739395567119       0.308827649714532       0.160859760218381     
  0.357635473776484       9.937847544107528E-002  9.818278425196293E-002
 -7.705792282559598E-003  0.430918877955641      -4.155520632499895E-002
  9.934404617841741E-002  0.411500908286971      -9.485434609798564E-002
 -0.295651654268750      -0.620018887730843       5.262155928105180E-003
  0.194823698284780      -0.278023541036109      -0.223275937982497     
 -0.298836365171388       0.505333103464345      -7.959967852571219E-002
 -0.156739722433015      -0.268656890738176       0.109626304937546     
  0.237946357783017      -0.278086899880150      -7.283950901947947E-003
 -0.207192871223860      -0.194941894754016       4.621199608956102E-002
  0.588540635507486       0.293729709393676      -0.412824067243709     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.37152789709821       -6.92637104048835       -6.21958771983815     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.10041477603221       -3.72113156429794       -12.0493821980808     
**************************************************
     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
--------------------------------------------------
  2.334384624221751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99875542013638       0.232252217735261       7.430290163548964E-002
  2.978326064355820E-002   8.04026401992771       5.939738026727236E-002
 -2.328997994154176E-002 -2.405082812032218E-002   7.80719418655677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.134163367666692        6.79509994744110        7.48900162909855     
   4.23332314597727        6.83249076703467        7.61729389004631     
  0.259628499874795        2.68381312567794        7.47514831729108     
   7.88572429767687        6.61498164724554        3.61891695909181     
   4.16074698589546        2.92875056101413        7.55321651009213     
   3.89706452355321        6.52449638304591        3.65157122555241     
   7.77341906718668        2.69044403080267        3.64612417864609     
   3.82969089978770        2.36521970960777        3.58128979286509     
   2.01547998935066       0.616414810384689        1.65182173024054     
   6.01536975645677       0.724727503993456        1.66975363728657     
   2.01339891662121        4.66032044379444        1.69887773253878     
   6.00571662444279        4.77495616752211        1.69597683287409     
   2.03731958644846       0.677479938891711        5.52004509975575     
   5.95797152787418       0.715786249744727        5.59301286574616     
   2.06580679944710        4.65003161859475        5.58686938249036     
   6.08680990970868        4.70059502457745        5.62560961027186     
   2.23665698684427       0.245340364558824        7.47305742717100     
   1.76927343891065        6.60584214564505        1.96168252550977     
  6.350868005501217E-002  0.851244828762443        1.23378519114625     
   5.54360787289290       0.897262861035863        7.44487184022776     
   6.24664897825841        6.84658043017221        1.39468890972692     
   3.94132272291353       0.368500362482239        1.94336887136963     
   1.69836024014456        4.92127218124559        7.49742193380126     
   2.39965600844876        2.73124605034698        1.35198486672659     
   7.99772704191725        4.49528604150853        2.11290523587971     
   6.28560644669842        4.40341124418315        7.62902706670150     
   5.75784946186135        2.63086195097492        1.97515680227400     
   4.05358688310303        5.01576069864204        1.43519019345596     
   1.71579374113555        1.04777619269603        3.54678224542999     
   1.51083746642297        6.57615900130721        5.22011185111573     
  0.101395126024860        1.00358813609712        5.85450178829941     
   6.36636335411963       0.482420346687689        3.70194759769192     
   6.42538718886009        6.85294649742287        5.91682684560538     
   3.94375776376994       0.306711392054303        5.12775179796749     
   2.32214550720215        4.35461800112485        3.63015301072643     
   2.47363489652426        2.76602029314100        5.86885051306085     
   7.96099021272255        4.30251468810443        5.36003884213331     
   5.83926190137368        5.02275403546790        3.59694411751076     
   5.61634778094817        2.62251966536416        5.30076359055557     
   4.15464098740748        5.04511475423683        5.85705207473898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.403646433551     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.520117352647724       0.278361174097498      -0.262366576808342     
 -0.299319442434061       6.649327804930222E-002 -0.439133365164149     
  8.340729235489798E-002  0.391336878113510       0.164522497799384     
 -6.144561655261728E-002 -7.104180162526770E-002  0.471678015909945     
  0.344453106284345      -0.139387990522712      -0.195857141039821     
 -0.244328562192459      -0.458421022917964      -5.310443731660756E-002
 -0.336129765377768      -0.445392505785396       0.150295222196468     
  0.423721425740370       0.830706291348994       0.169254067664607     
 -0.287973405857941      -3.745980090106423E-002 -0.702069728144406     
 -3.444199988665753E-002  0.341533504289228      -3.961983192444653E-002
  0.182841122558196      -0.169574264208104      -0.199779438323865     
  0.511148551058415      -0.522584837014761       0.300640402671536     
 -0.678668258022032      -0.517173550813635       0.176335449750929     
  0.509512037648803       0.211321251449414      -0.482392453099903     
 -0.388276431571868       0.220590439514878      -0.511124135434342     
 -0.558435455644844       0.101799282102963      -0.149085961290105     
  0.193995326785364      -4.629134386807389E-003  4.890951486705512E-002
 -0.115023236670766      -0.411072549562592       0.202676775463188     
  0.227592601752559      -0.233343054449820       0.320732410323634     
 -2.451123512947982E-002  0.126417773279346       0.524816506212659     
  0.329834271497030       3.283988174306114E-002  0.129483990537069     
 -0.130694000652677      -5.623341756281909E-002  0.222529567086926     
 -8.202136071888330E-002 -0.175687278507660       8.134323789336192E-002
 -0.378722786043691       0.127706421780976      -0.111014384965383     
 -0.263541559918465       0.477419486831401      -0.760836194290227     
 -5.165768387317197E-002 -5.665320923832501E-002 -0.332437322412805     
 -0.242915720405243      -3.061296009671508E-002 -5.065536582459591E-002
  0.480931651943454       3.815261647519634E-002 -0.163711028697366     
  0.237956609329095      -0.225147652257031       0.213154255301682     
  0.863211382854184      -0.533800391773363       0.305799958390890     
  0.283257262276953      -0.358931257973765      -8.856804888338149E-002
  6.731988877637231E-002 -3.599464225099985E-002 -0.533478950570310     
 -0.260404001160401      -0.131106499170939       1.732458361124941E-002
 -0.673902020794989      -4.308164647043911E-002  0.240937606371868     
  0.399376969999283       0.307573808093862       0.348261894493080     
 -0.342001140878439      -0.168565036234623       6.568275377037672E-002
 -0.233207285268719       0.549005223625751       0.259416467170176     
 -0.171402433434547       0.459957259897126       0.467332392939138     
  7.648562052945483E-002 -5.979618177808968E-002 -2.458861676958730E-002
  9.564140679172962E-002  0.328661285531253       0.215759525279214     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0249152279435       -18.1583771842427       -11.8981859746876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.34506734668032       -2.31195826424275       -1.35876474539545     
**************************************************
     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
--------------------------------------------------
  2.334384624221751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99472639412384       0.236890614464288       7.330682160211602E-002
  2.978554733094870E-002   8.04181681192039       6.057495359350058E-002
 -2.329411233489561E-002 -2.405509551267402E-002   7.80857943452391     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.139926340696395        6.80028357591936        7.48378459918484     
   4.24118713869454        6.82829982598972        7.62862359294667     
  0.261188834960834        2.68525893122986        7.48074193095649     
   7.87887974886898        6.62660007273687        3.61034388483804     
   4.15679554786957        2.93234233793930        7.55117425781040     
   3.89297868490800        6.52577200809880        3.64393632448760     
   7.77622228654062        2.70121154095933        3.65365621567001     
   3.82961210159531        2.36007384827277        3.56971962497095     
   2.01300444779001       0.618812121448500        1.64668644867698     
   6.02068107624070       0.730992051679367        1.68053491557471     
   2.00261950386573        4.66606567726787        1.69357027115173     
   6.00904441049492        4.77939969849370        1.70158321739024     
   2.03504864693345       0.685185798775934        5.52204877109338     
   5.96365970531423       0.718251390001215        5.60254719905149     
   2.06176697728703        4.65547113684367        5.59182941282631     
   6.07557919232756        4.70670054255440        5.64540561738291     
   2.22822826651008       0.213960347843819        7.47734418799786     
   1.76922808014306        6.60902028455760        1.96371693596127     
  6.310600245703211E-002  0.852059479201261        1.22180121239391     
   5.53722015526626       0.913095354810199        7.44606743118186     
   6.25440208896628        6.84242678075475        1.40672825895238     
   3.95306803548315       0.367988380709286        1.93280779308023     
   1.69245950632925        4.90004504430253        7.51062135763698     
   2.38254446743457        2.74688287390366        1.35779190483371     
   7.99247062398450        4.46680166269191        2.10367782123250     
   6.27425256594383        4.40766408398043        7.63259427461358     
   5.76996211104766        2.63909829490337        1.99452800805376     
   4.05031800599874        5.02961793420564        1.44269792541675     
   1.71347742460655        1.04968294965863        3.55935426622244     
   1.50709658615464        6.58322005962055        5.22635165964552     
  0.125930878340904        1.02167210836952        5.85202032549577     
   6.35922757156295       0.469400464822324        3.69889242954733     
   6.42332209518203        6.84135560936388        5.93149983315011     
   3.91513598608544       0.310162224571822        5.13324982202042     
   2.32810465076564        4.35739931570795        3.62586626058811     
   2.48930460937603        2.78119431128750        5.86647293244582     
   7.96645811796437        4.30438089083950        5.37020289100967     
   5.83607916386243        5.03401752791815        3.59955597539055     
   5.62983472553540        2.63782883314727        5.30019810294367     
   4.15813477909828        5.05866442416124        5.83563185896384     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.370187039123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545957688117232       0.226609351521650      -0.210629271735986     
 -0.294316873689249       0.145730876964862      -0.517711063114776     
  1.374062936522478E-002  0.478828561944227       0.172367935734184     
 -4.786544042731945E-002 -0.165159146698625       0.562695002859221     
  0.357647199549377      -0.121246894802703      -0.160536683732967     
 -0.225914094391850      -0.463345375387096       5.268204494172099E-002
 -0.379012596847236      -0.453349932307136       0.225448992867772     
  0.433664891739631       0.894117790842041       0.316722394401776     
 -0.249500095845342      -6.508293788633590E-002 -0.626979522601515     
 -3.751815177904345E-002  0.292698783060260      -0.127508815790052     
  0.278459566066514      -0.222259223245404      -5.890211788655980E-002
  0.433140127325948      -0.579950679492525       0.319960738343147     
 -0.589202629560611      -0.585793431626692       0.177954156983683     
  0.371063230532222       0.241354894212034      -0.613929839914417     
 -0.367283712265226       0.233842839323632      -0.619329110441793     
 -0.295148941271968       9.067941721985788E-002 -0.445922500099334     
  0.239432972275649       0.151427056760423      -4.733662960237469E-002
 -0.178575510768243      -0.458405780495092       0.202311161189041     
  0.203815805544309      -0.290294358866024       0.391985691900574     
  2.103641502478593E-002  4.997506757897787E-002  0.555593561587802     
  0.344222734775178       0.107409819878488       6.374815437364255E-002
 -0.242680129113515       2.355859749382313E-002  0.231792612454946     
 -6.119657859779438E-002 -2.574328472112542E-002  1.716324754800840E-002
 -0.225191544328370      -4.307852456345391E-002 -0.174629839018612     
 -0.262325835753313       0.705452151925862      -0.749189539852864     
 -9.855941267959099E-002 -7.224585656409628E-002 -0.236870503515753     
 -0.331823755902484      -5.153623760018153E-002 -0.129044353562419     
  0.519123344160454      -3.183954527577809E-002 -0.204654551056086     
  0.278864620276802      -0.246644547098138       7.238859795076372E-002
  0.808034409546993      -0.613987506554253       0.293375492078672     
  0.169935808318533      -0.447537559094909      -6.894794540363471E-002
  5.733771395282776E-002  3.228577688931229E-002 -0.379831994874707     
 -0.284174449468799       5.499103328735702E-002 -5.558057153153493E-003
 -0.461838377272873      -2.121331981798844E-002  0.193810514291212     
  0.327279955263742       0.338579588114599       0.321590747276684     
 -0.358671066834592      -0.275310861949351       9.347097502647619E-002
 -0.340049545113315       0.614941187599883       0.279761352652928     
 -8.144470236277657E-002  0.454454761262793       0.427362465440387     
  9.817744553547324E-003 -0.198954004895949      -6.167798117043531E-003
 -2.058453866417647E-002  0.302315510146539       0.400655588527736     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.9724822259741       -17.0366656455827       -10.8277705086025     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.46863783473710       -2.74647547660617       -1.26566454559383     
**************************************************
     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
--------------------------------------------------
  2.334384624221751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99098081553098       0.242028027853757       7.145050878556322E-002
  2.979089931169205E-002   8.04323537967761       6.055271379190921E-002
 -2.329759183717546E-002 -2.405868868499470E-002   7.80974582238883     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.147259016856443        6.80551765554356        7.47695070941299     
   4.24826189452939        6.82518526407507        7.63709025870931     
  0.263024930404735        2.68755480973719        7.48539619513675     
   7.87225452467755        6.63828151992244        3.60062372788014     
   4.15394773372975        2.93598431183509        7.54742022817959     
   3.88857146298420        6.52598575115109        3.63451418136826     
   7.77923765336099        2.71157516898918        3.66066006438180     
   3.82992368689069        2.35651699384183        3.55753282384436     
   2.00990284815125       0.621967410100096        1.63851462994603     
   6.02603138069734       0.738298836753038        1.68961203317096     
   1.99257263814471        4.67180896380074        1.68761096439760     
   6.01427008487401        4.78078220600722        1.70818758286425     
   2.03183139726228       0.691237931223203        5.52531926384833     
   5.96977372880784       0.721495219272834        5.60912608416457     
   2.05705295207710        4.66094993325470        5.59324231743631     
   6.06305390688965        4.71450533511333        5.66255896795602     
   2.22467561214064       0.185669262382296        7.47779905960274     
   1.76340497460330        6.60589433210264        1.96876427314151     
  6.556761918732036E-002  0.850324206058089        1.21340328788182     
   5.53229214478338       0.929431478920754        7.45267368862841     
   6.26828734214554        6.84058273049530        1.41754921181183     
   3.96327751380300       0.367615857024286        1.92777847704611     
   1.68468635052842        4.87873883790308        7.52590831592503     
   2.36258694821367        2.76001987007814        1.36163028484801     
   7.98587519924561        4.44740148842626        2.08228019209064     
   6.26282128650087        4.41141596689648        7.63152232853372     
   5.77692088520458        2.64556317343198        2.01255423542081     
   4.05300709095478        5.04309525590345        1.44570092817050     
   1.71470023067107        1.04937251453088        3.57627344460510     
   1.51345263533319        6.58299837809236        5.23736261223904     
  0.151785548290443        1.03637412196059        5.84891462631303     
   6.35312937637391       0.458341412538789        3.69172574291973     
   6.41784206104609        6.83340196331713        5.94434859699266     
   3.87927057911990       0.314271612896610        5.14334898464174     
   2.33745748479559        4.36524603267737        3.62192730884631     
   2.50173547891425        2.79036589946382        5.86661725171817     
   7.96705197525629        4.31397426994012        5.38016434682393     
   5.83099907801395        5.05286030214342        3.60598613953256     
   5.64130910705147        2.64800261937288        5.29861769135472     
   4.15941438348905        5.07658434719591        5.81942151294339     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.360162842349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.555034766424617       0.146731541793101      -0.138388941707195     
 -0.271460827975361       0.231311004073083      -0.592620920393134     
 -4.144742756032190E-002  0.554921060070838       0.177681049003023     
 -4.545909087925151E-003 -0.236596003791992       0.660173129797141     
  0.339663718741314      -0.111214273174095      -0.124577617693165     
 -0.246363234422001      -0.411352580796953       0.182058585222519     
 -0.378563136848570      -0.443447529173709       0.274071824523613     
  0.395292912464968       0.912354031856106       0.474987027414136     
 -0.184537521562185      -0.109015992868141      -0.499497396300183     
 -4.943751694437140E-002  0.199028392960935      -0.229141845754340     
  0.374234655760907      -0.286476990568424       6.987269867946166E-002
  0.340668251648658      -0.565750594190843       0.270788643567412     
 -0.480822177228423      -0.643347194903324       0.169315882326215     
  0.216651439161678       0.241844603605003      -0.658469034119740     
 -0.323456297667340       0.220143751957996      -0.628298466448497     
 -7.880280451700346E-002  0.100643664639813      -0.702255924033465     
  0.250958390298983       0.279733441705438      -6.484890025198155E-002
 -0.195767991781050      -0.423079805382890       0.168268111010041     
  0.170348085717605      -0.304613655049299       0.442129813434456     
  8.533805174927958E-002 -2.034315332275349E-002  0.526355434637987     
  0.326370992585055       0.187265447541428       5.512949728885285E-003
 -0.349853571326788       8.527993187739609E-002  0.212649070341962     
 -3.297819174844337E-002  0.113436872628830      -8.005587011054321E-002
 -7.026428728880549E-002 -0.189958488203296      -0.205598512287328     
 -0.284341502215333       0.810732368327345      -0.617272745189984     
 -0.137045828607844      -9.788564693730396E-002 -0.127331264507567     
 -0.365560153218197      -5.601697588839245E-002 -0.178511250143255     
  0.511645936429360      -0.104486674078223      -0.208164885644780     
  0.251204251604602      -0.230672611378299      -0.125506886119015     
  0.681541245178862      -0.641158522128317       0.230588245131893     
 -3.630516523746077E-002 -0.494342247164278      -3.630090061589036E-002
  4.511263198571482E-002  0.115809208331064      -0.216006332740731     
 -0.290075398745363       0.240737661490735      -3.235237691628243E-002
 -0.102378875691387      -3.267719488435288E-002  9.887467659305642E-002
  0.240433675944553       0.316380999223294       0.253835256121097     
 -0.381293313536113      -0.288242281987945       8.658708061954769E-002
 -0.384842245284663       0.611514079576368       0.241665281734113     
  3.965083664735957E-002  0.381603755995727       0.364839957941078     
 -3.483262124280624E-002 -0.284400141830120      -4.130959169361475E-003
 -0.117668687175554       0.233538494501028       0.540765584796351     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4667136314798       -15.8536684963837       -10.5135169485280     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.20915227584816       -3.04904999485000       -1.41824212346536     
**************************************************
     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
--------------------------------------------------
  2.334384624221751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98630946942449       0.247093633397277       7.038890465047787E-002
  2.979902951710720E-002   8.04463234597201       5.956848232926988E-002
 -2.329996263062267E-002 -2.406113692865199E-002   7.81054055234831     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.156020273766288        6.81070407284558        7.46854962434460     
   4.25371624033281        6.82252245656616        7.64345001801234     
  0.264811503384287        2.69032916818346        7.48916071931804     
   7.86424339755347        6.64869863835786        3.59216932255376     
   4.15123172769576        2.93964423341303        7.54297161068875     
   3.88319303782563        6.52508681303546        3.62523483926544     
   7.78100174212355        2.72120655521099        3.66822422777319     
   3.83061612441616        2.35510160186158        3.54576511627638     
   2.00572062914118       0.625539246273286        1.62947731405374     
   6.02909941711828       0.746341679970113        1.69770654048989     
   1.98362379431640        4.67734272810924        1.68282033442850     
   6.02030602713155        4.78027193166375        1.71653019501746     
   2.02626446345733       0.694822998663641        5.52950213001994     
   5.97531070134819       0.725512149738922        5.61332201245984     
   2.05162951735416        4.66696314325640        5.59163280522166     
   6.04919114440325        4.72219696808335        5.67599719440765     
   2.22584113038889       0.161072046615350        7.47647378350579     
   1.75412365960040        6.59866506836638        1.97512459031804     
  6.909418707121855E-002  0.845371479197314        1.21181196384199     
   5.52851334749404       0.946439449026588        7.46527733397528     
   6.28790828056317        6.84195615505854        1.42955502270999     
   3.96852747463385       0.367516821409018        1.92833616626258     
   1.67535188768742        4.86113202299892        7.54090019399977     
   2.34024786693725        2.76764577630449        1.36314649820381     
   7.97507870835191        4.43829253300811        2.05250257721829     
   6.25014227618602        4.41404441298646        7.62859840456637     
   5.77921747055038        2.65175699630139        2.02754142856459     
   4.06109429490281        5.05323243293238        1.44275641833884     
   1.72103757880894        1.04804914535566        3.59307487525318     
   1.52759502453773        6.57508792800079        5.25136999833266     
  0.177394845663121        1.04415112707895        5.84690872439768     
   6.34739969220651       0.448547445645067        3.68300965165736     
   6.40862154441477        6.82790160746636        5.95406676888295     
   3.84221255049847       0.317739551633054        5.15673314997951     
   2.34997235496417        4.37584386046917        3.62047331706012     
   2.51015829879499        2.79465798439681        5.86675341705099     
   7.96123754277035        4.33049189431185        5.39349456446879     
   5.82557409529044        5.07641408721546        3.61752337651667     
   5.65062931009994        2.65497633121275        5.29777580654029     
   4.15731795617178        5.10010386334985        5.81127663313750     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.364367584807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.537852444360742       4.483967527571741E-002 -4.918454224828611E-002
 -0.228983116253081       0.314803734448903      -0.661057589704409     
 -9.137157472805439E-002  0.620416329120219       0.185478644674191     
  4.466364865940003E-002 -0.283701582746437       0.741875412316283     
  0.296293738175518      -0.100610990183986      -9.174099242176759E-002
 -0.282682916510509      -0.316025614153422       0.325999605510885     
 -0.337119422820737      -0.406107417139642       0.287036410685693     
  0.313858893809253       0.883984715252911       0.633180253222559     
 -0.100095629238486      -0.165447163501688      -0.359082932222892     
 -5.543061838287670E-002  7.595160434375955E-002 -0.336015247608150     
  0.456064481310730      -0.363571750395949       0.158846089870208     
  0.224678277413434      -0.500282760187958       0.156182950524539     
 -0.288355887756088      -0.682344298939632       0.153027863586145     
  6.244124654176467E-002  0.211270069317852      -0.607392467650491     
 -0.255788287149515       0.167466247822037      -0.554577948018687     
  8.018348209166090E-002  0.148600979415668      -0.870311670126448     
  0.218197647016299       0.386494923391453      -1.491659357245308E-002
 -0.174121210000960      -0.333977047923399       0.120754810197108     
  0.151005087644646      -0.270211013575901       0.454863981018628     
  0.165721543802069      -9.310098956210099E-002  0.434815601624111     
  0.263758376338381       0.256217296120880      -5.497840398723035E-002
 -0.425577066082290       0.127857939235935       0.175986262508747     
  2.152158442779350E-003  0.222846947097126      -0.192456508193065     
  7.238809417933020E-002 -0.284493229954724      -0.205840914490774     
 -0.302719213972191       0.795000532975378      -0.375052443848104     
 -0.158656767328863      -0.125490319668777      -4.178357538206410E-002
 -0.356347943495012      -6.298351181838366E-002 -0.188226048364514     
  0.475543799354670      -0.166456122411816      -0.159464660190833     
  0.144187436567825      -0.187663626723801      -0.332010477495262     
  0.512444160472469      -0.598547359333372       0.130063604198740     
 -0.371022415427684      -0.490898723847175      -3.373360544173065E-004
  3.098207289359359E-002  0.229155002113441      -5.579692871973101E-002
 -0.272057152068557       0.424728444531938      -4.608170746256593E-002
  0.358055168498722      -6.484610106523914E-002 -2.313838659850664E-002
  0.139923601726130       0.259996618848310       0.148957456776923     
 -0.407800355724826      -0.241163938613898       7.375414024471888E-002
 -0.374927153617234       0.535590301567663       0.139219156072535     
  0.160315507372198       0.255505653610153       0.281491434256348     
 -5.874195662002114E-002 -0.331525129878419      -1.992635723588080E-002
 -0.180030570514992       0.115910905241315       0.623282432361245     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.31993901336712       -14.3503201301982       -10.5054994067310     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.71910354863620       -3.19693667010185       -1.97733286673163     
**************************************************
     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
--------------------------------------------------
  2.334384624221751E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98244895911445       0.251106011331400       6.888952636268260E-002
  2.980588661896498E-002   8.04574415641054       5.865510371834105E-002
 -2.330210326346013E-002 -2.406334749270405E-002   7.81125812858880     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165058819389381        6.81540532379309        7.46077748806202     
   4.25819729541729        6.81845887440968        7.64887411680021     
  0.266692922236591        2.69372340819965        7.49395808782085     
   7.85743708414656        6.65676034222487        3.58464419888927     
   4.14990407502305        2.94279214318744        7.53800627634759     
   3.87802480932761        6.52261570963370        3.61664081370604     
   7.78306992046211        2.72932799655736        3.67520170521288     
   3.83188951832055        2.35496505452396        3.53542578594836     
   2.00056405902778       0.627632049617666        1.61914111224044     
   6.03085077654628       0.753561180583471        1.70320162535949     
   1.97687710385028        4.68122705220786        1.67716968793465     
   6.02773959962378        4.77703135327409        1.72574043862361     
   2.01944743368472       0.695875140187318        5.53427774956128     
   5.98132834198727       0.728049771516947        5.61527280203832     
   2.04564667460687        4.67294684354566        5.58740595652815     
   6.03664562900537        4.72881185293499        5.68541213155831     
   2.23065129622474       0.142116903920211        7.47579256108590     
   1.74144329888763        6.58614708248567        1.98497380093951     
  7.470090937853208E-002  0.838540029383194        1.21715876269073     
   5.52830378735633       0.961403310606203        7.48228833909417     
   6.31489682325175        6.84443011662397        1.44289035572415     
   3.97169546513406       0.368342348186712        1.93327175328643     
   1.66489390321281        4.84920579964627        7.55347670072327     
   2.31651782978454        2.77045800578445        1.36213319938358     
   7.96259425295794        4.43780615039737        2.01646374610557     
   6.23641458272057        4.41392322867963        7.62469773707597     
   5.77744689475390        2.65722888699658        2.03904795237536     
   4.07371041391967        5.05993274803623        1.43610955328648     
   1.72978873819674        1.04524089121106        3.60673277173926     
   1.54637429264086        6.56011542178711        5.26692546361972     
  0.197527813246421        1.04256527301282        5.84626870096724     
   6.34377848887857       0.440168051272380        3.67331696501504     
   6.39627669871217        6.82780839607535        5.96188287541457     
   3.80921356253278       0.320448412439207        5.16806629155897     
   2.36494340854203        4.38785125055889        3.61983428524114     
   2.51436509863074        2.79288465628011        5.86726795522028     
   7.95023800765769        4.35315698844106        5.40644529882556     
   5.82558501233190        5.10330389722783        3.63092787528116     
   5.65762707223156        2.65739503698627        5.29784661469411     
   4.15133967599107        5.12691368431908        5.81234124887515     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.363336959199     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.490656486742956      -6.054746197052777E-002  4.409157162389571E-002
 -0.164896486615321       0.405940892966134      -0.719816616706887     
 -0.140917761297165       0.655356064135347       0.172455744911538     
  8.153975989805244E-002 -0.303982541132815       0.800549519036636     
  0.238508724121040      -0.102524409096008      -6.341259604153764E-002
 -0.320199280046475      -0.194998860173713       0.468625423966280     
 -0.276996956871873      -0.366454568834854       0.265766458595128     
  0.207379216629135       0.813262625518405       0.775898091520292     
  1.454046368352295E-002 -0.211222884325153      -0.193128795001943     
 -4.577286684969076E-002 -5.983458184519019E-002 -0.415062393463975     
  0.510585444029513      -0.440458449182734       0.242195115728022     
  9.202297506363026E-002 -0.390648966336286      -5.946932540089727E-003
 -3.903862698370080E-002 -0.704025975943484       0.115839020890823     
 -9.273843783201628E-002  0.182654163302788      -0.504693889652996     
 -0.161744883479278       6.419520835847140E-002 -0.429609419806006     
  0.154797976796344       0.226119134520274      -0.960209325571178     
  0.156668934932012       0.455135234470763       6.353717385166559E-002
 -0.104489433051618      -0.195519226470690       3.859522408343126E-002
  0.127450342569180      -0.198796257832474       0.425029552195182     
  0.239679508404124      -0.155471611264130       0.308971217982999     
  0.151043670937824       0.323042942432951      -0.133009441511795     
 -0.496593326670364       0.138952055172053       0.121566967942655     
  4.423151831746863E-002  0.291438584388885      -0.302272241060231     
  0.201155314851467      -0.323234146984938      -0.191641165874030     
 -0.293274524442800       0.677125815159580      -6.775607223792769E-002
 -0.152129088290812      -0.149594760336953      -1.565517615065685E-003
 -0.305313112967170      -7.739560208265571E-002 -0.173527575429853     
  0.414281965504131      -0.215118404066333      -7.505976519228096E-002
 -9.370504735135317E-003 -0.127339909736636      -0.513861743900334     
  0.335545167986871      -0.476314512528120       2.106377925880022E-002
 -0.759784305009687      -0.427652643704991       5.009829064667949E-002
  1.423965311683699E-002  0.360411874235345       7.771797713371285E-002
 -0.230710300249356       0.552073859699775      -4.132309938034663E-002
  0.827274508797786      -0.106822171688544      -0.130695756677610     
  3.768160691219390E-002  0.170233184988543       4.164058369353132E-002
 -0.442303263319176      -0.138321624009351       5.968477559254343E-002
 -0.307524473147746       0.399202642586180       1.569974347549394E-002
  0.236937312407119       9.189164064865443E-002  0.220880036297995     
 -6.425228476585908E-002 -0.333229264390353      -5.063760345533783E-002
 -0.183376790088219      -4.151044543723394E-002  0.633708810336134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.356028848445550       -12.6552123961594       -10.8366019770797     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.12074263962709       -3.28187961533474       -2.70330060433253     
**************************************************
     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
--------------------------------------------------
  2.340603044826804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97861974131177       0.255137044400500       6.730497671972333E-002
  2.981293098445612E-002   8.04651116853102       5.724636062341765E-002
 -2.330383681741476E-002 -2.406513767922545E-002   7.81183924512028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.174589864681607        6.81919809076921        7.45316320723326     
   4.26254223471997        6.81421508817066        7.65298466846045     
  0.268737288458198        2.69734840309605        7.49881849387375     
   7.85110817218628        6.66372468888020        3.57815790546030     
   4.14975098073151        2.94630792397037        7.53262454110029     
   3.87165773211264        6.51945147159006        3.60866435105524     
   7.78447316450562        2.73672844408658        3.68191196594602     
   3.83402827587216        2.35654669325202        3.52695434414383     
   1.99480023867531       0.628138406808121        1.60820065932686     
   6.03134778453794       0.760446927014111        1.70573115788730     
   1.97303968217823        4.68246054280873        1.67161245132433     
   6.03499673381505        4.77237763616703        1.73455623409277     
   2.01208805230499       0.693879488247449        5.53964878065627     
   5.98727587500376       0.730370498312320        5.61440488744302     
   2.03951999338717        4.67894983052698        5.58087296996000     
   6.02597830650551        4.73568410065173        5.69030916336973     
   2.23914717994336       0.129384336345855        7.47473794938933     
   1.72698696706126        6.56999636013634        1.99627062050555     
  8.138507880540342E-002  0.830296006425965        1.22594164647543     
   5.53010303108346       0.975693257506422        7.50366717219370     
   6.34551687049758        6.85024793630746        1.45361338973230     
   3.96898730255127       0.371812993633029        1.94119470852698     
   1.65314874659345        4.84269836483581        7.56360977099016     
   2.29643699534371        2.76660391245278        1.35875330685396     
   7.94696343616367        4.44566020708181        1.97785328241823     
   6.22131918756477        4.41240433322293        7.62037688812526     
   5.77088055099430        2.66321280232151        2.04846620230003     
   4.09021933773473        5.06374065441845        1.42653233852509     
   1.73667758031764        1.04196421340978        3.61697226097759     
   1.56669059778950        6.53904503431372        5.28181239505802     
  0.206654561509492        1.03321123275949        5.84534789128745     
   6.34098320872785       0.436740473952668        3.66678982822693     
   6.37864626568205        6.83681827995670        5.96893227106174     
   3.78531266023605       0.324599367599742        5.17595682916488     
   2.38093571533148        4.40139537888032        3.61788296954354     
   2.51297190354354        2.78835099406335        5.86849463565984     
   7.93492572687721        4.37987483219750        5.41846813433497     
   5.82831540358384        5.13192570400720        3.64629005614650     
   5.66289788006187        2.65603423833049        5.29636805658284     
   4.13955721548184        5.15350316481669        5.82382649991956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.357432011107     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.410510798223249      -0.159844511721224       0.135862071121890     
 -9.117435701522358E-002  0.498270352266991      -0.766089068301638     
 -0.188313168235633       0.663765143757854       0.137942326097102     
  9.904418633406448E-002 -0.294555825455777       0.834765918249002     
  0.172510243178890      -0.113492194986282      -4.285515508339037E-002
 -0.343642797036095      -5.922838528673571E-002  0.597126191084733     
 -0.224755798910334      -0.339859147945799       0.222705043628955     
  8.607898934518213E-002  0.705011098994240       0.895463868373346     
  0.146416518960096      -0.233512438699760      -1.746658105302904E-002
 -3.455330627821009E-002 -0.171965879953880      -0.440504110974501     
  0.531203991497470      -0.507792311106976       0.292883303818835     
 -6.114947177274419E-002 -0.258208155379997      -0.178449152416115     
  0.220707594445282      -0.682129051727058       4.799533670066587E-002
 -0.238795453842761       0.172205789956332      -0.339527623061599     
 -5.176471246358311E-002 -0.109825336468979      -0.259517606770135     
  0.124780024275363       0.318754890158172      -0.955948047069793     
  5.913132427496449E-002  0.490050273149694       0.142617290490106     
 -3.256579760608511E-003 -1.743384353601515E-002 -6.302981148176537E-002
  0.114418743200276      -0.103914574144197       0.369221848437856     
  0.302488548508318      -0.198914380442535       0.160339667787162     
  6.474476915462183E-003  0.376036118973383      -0.196622594729277     
 -0.536751011438303       0.106794753028437       6.733287185496285E-002
  9.048988671006125E-002  0.315952268688316      -0.401451313097791     
  0.285521872259605      -0.292655159017325      -0.163602971314230     
 -0.235331385814013       0.486641362464930       0.268085313550434     
 -0.112815394299497      -0.166522619449389      -1.714049491413878E-002
 -0.213266334491629      -0.109431042701683      -0.154945365723347     
  0.333731228778938      -0.244090275481525       3.929157625402690E-002
 -0.162517081269612      -7.485491374471648E-002 -0.643589821824094     
  0.159161042394578      -0.256648534166012      -9.378735724085166E-002
  -1.06555764373162      -0.341482132602647       0.110888695247717     
  5.765335500557092E-003  0.470526259909650       0.110468981734318     
 -0.155123064179176       0.594001405566745      -2.472463043269943E-002
   1.17874508483298      -0.146898635222651      -0.207803373225481     
 -5.735001403716069E-002  5.117413236191194E-002 -4.137595733903098E-002
 -0.481088922056138      -1.673463869894080E-002  4.046145647802671E-002
 -0.189258219150825       0.241500939784396      -0.114671738636715     
  0.271384223358150      -7.657428675020055E-002  0.164084829803085     
 -6.190345236138226E-002 -0.289605800482254      -8.281260748958096E-002
 -0.113932872616695      -0.220051042279396       0.557846971160272     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.79304913667152       -10.3957002854022       -11.1972022306244     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.585811178536445       -3.20041922121288       -3.48618915898634     
**************************************************
     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
--------------------------------------------------
  2.340603044826804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97470443233441       0.259306267744485       6.490001834189243E-002
  2.982261687958119E-002   8.04741073439886       5.511492301078882E-002
 -2.330320153747176E-002 -2.406448164565392E-002   7.81162628856592     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184609550793968        6.82248287851632        7.44432594989726     
   4.26639993344875        6.81098952847564        7.65430632872414     
  0.270374186285013        2.70217984830185        7.50283822184528     
   7.84476683313117        6.66985947894954        3.57143652439655     
   4.14952575476285        2.95012710528112        7.52597527498175     
   3.86445494888164        6.51620244502061        3.59996006119354     
   7.78421213811669        2.74371180746568        3.68742951132601     
   3.83584527382722        2.35976003051540        3.51857274404950     
   1.99030377247072       0.628024881782012        1.59640759902087     
   6.03084419834217       0.766192707491736        1.70609473830120     
   1.97219228413541        4.68129323647038        1.66570535541226     
   6.04225069398887        4.76735350251545        1.74162104842846     
   2.00529930742246       0.689777278735806        5.54422854173096     
   5.99273767898761       0.733537664882699        5.61086582306503     
   2.03367225276735        4.68409936726110        5.57247937031786     
   6.01635833095260        4.74317969894082        5.68929952546407     
   2.24823373484555       0.125656843738843        7.47105993325019     
   1.71460614044573        6.55311567148446        2.00538438246725     
  8.727767401759445E-002  0.821227854109991        1.23808597453561     
   5.53560277582130       0.988926637311517        7.52440076994176     
   6.37587911061509        6.86021470438087        1.46004876614196     
   3.95921409198821       0.377430199236189        1.95000371529855     
   1.64174435148010        4.84147971988251        7.56872006000997     
   2.28131259121932        2.75644729949975        1.35312062999121     
   7.92747409731017        4.46190079660812        1.94259171617117     
   6.20446514846653        4.40842067265099        7.61387487158823     
   5.75940603575570        2.66976085327913        2.05597531265947     
   4.11034194272998        5.06442292636973        1.41662037963282     
   1.74241735260255        1.03884212887466        3.62109902375061     
   1.58783289936947        6.51658889620087        5.29436336893328     
  0.201215274964896        1.01718215755511        5.84391929422928     
   6.33700836045374       0.439357474848535        3.66343439925623     
   6.35822181082746        6.85236806339748        5.97144661192176     
   3.77626628215525       0.326708142209264        5.17911169823081     
   2.39486295904893        4.41570066721487        3.61300868099987     
   2.50507634548095        2.78519335768782        5.86836663398877     
   7.91717325840240        4.41089548462686        5.42763024781167     
   5.83350260606245        5.15987735678734        3.65981711486239     
   5.66753083776113        2.65207088512327        5.29209162547330     
   4.12151000095237        5.17714039005223        5.84164120474343     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.356680173812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299644440584103      -0.231218206016511       0.214964121453555     
 -1.702190389372116E-002  0.590733780325583      -0.796184146701803     
 -0.237162401916098       0.622432017441821       8.586112293616995E-002
  0.112482217453121      -0.243748711200440       0.856768651994448     
  0.119481305582559      -0.134566169654418      -3.055645124861762E-002
 -0.351359735822131       8.423830295754742E-002  0.708701411751173     
 -0.184283573495539      -0.343632869100495       0.178465768759873     
 -2.705036620815423E-002  0.574870883472253       0.997576511764130     
  0.246290604512719      -0.236928302563329       0.168034690069685     
 -2.427535995185314E-002 -0.240181584441234      -0.428030298808445     
  0.529600673209388      -0.551693861571823       0.321308936732702     
 -0.271039807384076      -0.117254233959276      -0.356603952170781     
  0.465106344813343      -0.635347791783156      -6.297034713000937E-002
 -0.369222909025982       0.167084257817773      -0.172884136885326     
  6.303403843814012E-002 -0.318830382855214      -8.604251179537667E-002
  2.430762012147165E-002  0.412096937298409      -0.877292281683509     
 -4.184991899489319E-002  0.488244199901277       0.197082080214792     
  0.101402007377069       0.162471139590502      -0.167594930218780     
  0.113156903954079       1.283146572964779E-002  0.285528644204146     
  0.326510010913452      -0.221134200919444       4.486451248122224E-002
 -0.160261728595195       0.401126990227028      -0.244698791110656     
 -0.508472640235810       4.139243195268898E-002  4.620884762664310E-003
  0.134337445044028       0.292211948416445      -0.449936515152283     
  0.319274071176528      -0.182162818781160      -0.135384309171566     
 -7.428137101890903E-002  0.251308286610482       0.562672917314031     
 -4.010957165431962E-002 -0.167253474840974      -5.305206389664711E-002
 -8.413101671801805E-002 -0.157568590388197      -0.148196537908266     
  0.215570534651356      -0.248254634097035       0.149244187289876     
 -0.303524226346315      -3.320924532551638E-002 -0.661306514065397     
 -1.662818072354223E-002  4.265864204336923E-002 -0.216244477939456     
  -1.13436897910303      -0.251377587070042       0.152090508617974     
  1.919144183545086E-002  0.536012185864387       3.740005625634757E-002
 -5.524291868720114E-002  0.557255632554612       1.391650520143737E-002
   1.26147409328156      -0.133387876680951      -0.222996963688406     
 -0.137399508768010      -8.662224578653156E-002 -9.226991896971877E-002
 -0.511030226884536       6.806526278617363E-002  2.210220929019892E-002
 -3.587947974374057E-002  7.057165500558370E-002 -0.237021548975297     
  0.257480198043377      -0.232962907177969       0.113628065354879     
 -6.530243380604703E-002 -0.198166724250883      -0.111392010278278     
  2.333867151400442E-002 -0.403634243847144       0.414022139303735     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.9910828705361       -7.88356182563009       -11.4604394132792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.282867688272103       -2.92681841633399       -3.99424907456860     
**************************************************
     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
--------------------------------------------------
  2.340603044826804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96071344152675       0.273407027011594      -1.798047932347277E-002
  3.018968268844708E-002   8.07326972464924      -3.598203673653844E-002
 -2.317309014626584E-002 -2.393011971326386E-002   7.76801075517851     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.285444690656922        6.84178288890034        7.35642578412176     
   4.34724077342512        6.92194636266314        7.43851749022544     
  0.273315832827884        2.77222805482089        7.48326361925406     
   7.85590956025117        6.71348669404884        3.49336900998364     
   4.17486621481405        2.92671282034410        7.30823431966942     
   3.70878155608623        6.54358271492097        3.52027768457807     
   7.80170977302560        2.67844373017125        3.68281254298966     
   3.86268161198921        2.44161356663868        3.53751814876809     
   2.10673110554015       0.578492386355702        1.54868966494173     
   6.07845467022333       0.805488740605412        1.51989749126164     
   2.09761172266413        4.63915786997004        1.56790670200348     
   6.04454603511438        4.80021569842933        1.57542096848247     
   2.01104772797115       0.608632425071329        5.49316414170765     
   5.99009489811576       0.721081736301353        5.44445280175719     
   2.04241247600221        4.60053736215450        5.43544921251070     
   6.01435056069389        4.86820259511884        5.44130500897439     
   2.33812105569996        8.08637480814724        7.39429218079534     
   1.65755545550790        6.52490306662867        1.94179824914548     
  0.239639504330390       0.818982719129479        1.17847775374901     
   5.57840565908341       0.965679760381743        7.39926061426079     
   6.52868350138372        7.02359321740077        1.17804691833517     
   3.96197819924752       0.325779294620232        1.92678815419764     
   1.60651836732195        4.81840737039680        7.32119932459441     
   2.43741068768736        2.72020149864420        1.26032177135416     
   7.90774912155118        4.46149073268309        1.79292016985708     
   6.27242825694420        4.48337583913071        7.40451795731111     
   5.71967233328204        2.69340592459328        1.91071319794646     
   4.17837335803972        5.12616303950176        1.19016328341662     
   1.75333001532407       0.916484378966126        3.52633180734484     
   1.76102494008257        6.52518490171191        5.13056052541495     
  0.141782118057151       0.811987551812840        5.79810753788467     
   6.42808156965003       0.616816202803612        3.50775076587951     
   6.29685679827638        6.96486059097828        5.66572623164844     
   3.91613377546135       0.421579453625171        5.09981860510659     
   2.39017092168721        4.33219237975910        3.52344644297012     
   2.28065869951443        2.71314733334550        5.74218956047702     
   7.92589875980560        4.63425183977610        5.07681418964550     
   5.74183140837375        5.15774485492979        3.42545888633993     
   5.84115072838398        2.67027346475711        5.17097566320211     
   4.12919101636380        5.04001695760694        5.74935723521395     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.386603473300     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.476582913094068      -0.399875458595613       5.126928714105557E-002
  0.273795841592848      -0.537324334089385      -0.357411870558781     
 -0.510523440832689      -0.171537153299879       1.038116628557558E-002
 -0.317797904579179      -0.203537951095551      -0.218959418773246     
  0.530880043730956       0.474943734906946       0.607492576043656     
  0.457446290033947       0.213757465611777       5.777101221860324E-002
 -1.117815897516126E-002  0.239431804177357       -1.16337431191274     
  0.475803040919034      -0.340971851322490      -0.518509268423931     
 -0.677188464959833       0.240787045919498       0.468164894127852     
  0.209097174479684       0.256706365558723       0.853990493589906     
 -0.495930067733254      -7.125977956057851E-002 -0.130617710270420     
  0.160439653067127      -0.263214598479955      -0.478794529828400     
  0.463459827864620      -0.366445029565131      -0.346080586599035     
  0.116800196248188       0.881524608431206      -0.157360778454547     
 -0.372409125137658       0.760723438313944       3.345310401235762E-003
  0.368554184223655      -0.371824380988497      -0.244960066708676     
  0.133705161323187       0.896980824616741      -0.135083680812827     
  0.773059981796171      -0.347767718306686      -0.351559338066435     
 -0.148800964319471       0.526895618389484       1.163809325003571E-002
  9.732963197807485E-003  0.402056262360390      -0.282434688438730     
 -0.641929247492620      -0.310703605252758       0.336657213698764     
  1.430527958702855E-002 -0.174577771514541      -1.139592042856299E-002
  0.465333013848314      -2.574133486184986E-002  0.637483053952021     
  7.981663331780753E-002  0.200783635171121      -0.233640428099565     
  0.393237501039532      -3.015687356793066E-002  0.544563956869655     
 -0.102958950365641      -0.172438255069966      -0.300415982793873     
 -0.178574108370773      -0.381575147164761      -0.361209103945497     
 -0.552715111123685      -0.121604416960937       0.281632975478477     
  0.141399227881404       0.100696704480063      -0.154002158589924     
  6.682111398025681E-002 -7.898945453301798E-002 -0.236742403865621     
  4.872405794371118E-003  0.155945479878152       0.196872900198919     
  2.820376202949777E-002 -0.361031641741928      -6.394476939280211E-002
  0.125277165618080      -0.596803072464004       0.224593819292139     
 -4.240283858562807E-002  2.821899651089682E-002  0.247275194904754     
  0.223956340691001       0.115435073575398      -0.108050411486782     
  0.234614021744188      -0.242091548890352       0.195924244165777     
 -0.340728029052128      -4.281962642231873E-002  0.212082390397693     
 -1.916637023564769E-002  0.329165079817811       0.728233235143510     
 -0.753865937116422      -9.250308644321147E-003  0.199633035085107     
 -0.148063293542114      -0.182944031535740      -1.773046848869346E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.4792532721410       -1.31479125402234       -3.42160020066023     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.280236706177316        2.02466853363189        1.19627785090934     
**************************************************
     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
--------------------------------------------------
  2.340603044826804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96116171927414       0.270504754355925      -2.290655158225877E-002
  3.020525562899053E-002   8.07324215636771      -4.125708251119309E-002
 -2.315809789489759E-002 -2.391463768787347E-002   7.76298509959520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.283570185951948        6.83863116756247        7.35510310633289     
   4.35016042962523        6.92276134543868        7.41857835562093     
  0.269843867296899        2.76755498095958        7.47486118166807     
   7.85771801213227        6.70432829952697        3.48133465397245     
   4.17758097993628        2.92588598007895        7.29823088485805     
   3.70897000422571        6.54612756438148        3.51556653399176     
   7.80455052679518        2.67117767446265        3.66552366815644     
   3.86810367034139        2.44201816936275        3.53493688060542     
   2.10873050724887       0.584661511641614        1.53539018550922     
   6.07924831994186       0.810969306988952        1.52560112911009     
   2.08719154561731        4.63809633779355        1.55797917718250     
   6.04894094416291        4.80675833747041        1.56538119168380     
   2.00730901172736       0.612655828462290        5.49810213924992     
   5.99888940951912       0.710214747458111        5.42159453617662     
   2.05305591413473        4.61292752281019        5.42946385214952     
   6.01138194529273        4.86231414338677        5.42924925323316     
   2.32536643653353        8.08381523968563        7.39434910027318     
   1.67714097090089        6.52693146130045        1.94277261845531     
  0.250211169189552       0.808528291486514        1.17256649416563     
   5.58747561963598       0.952020868922783        7.38095533776393     
   6.54714269673192        7.02868836663346        1.18761898493519     
   3.96207449193573       0.327231198780653        1.91207203154566     
   1.59150570237150        4.79746537811132        7.33709597192556     
   2.42387987985474        2.73258826495223        1.25705867719334     
   7.89055322116777        4.44813156225166        1.76197792133976     
   6.26568263407191        4.47023703380746        7.38501009001601     
   5.71748973981723        2.66565081529721        1.90476900721379     
   4.18800375773021        5.13877592255229        1.18902161218970     
   1.74448153078565       0.921908421527986        3.52544087849428     
   1.73843357154709        6.51596535636096        5.12908450187369     
  0.161686452922466       0.816973814848705        5.79860427478841     
   6.40746620491775       0.635796072646479        3.50563142781258     
   6.30596399638932        6.96571449073585        5.64864974895587     
   3.90588836977055       0.416404331194679        5.08773829392541     
   2.40773085368015        4.34473578295775        3.50960565573384     
   2.30768655197843        2.72304043892962        5.74690172708609     
   7.92732998151508        4.60281769229424        5.07698586407229     
   5.75462164390895        5.16952154054972        3.41002847368787     
   5.84738580060002        2.64807962419572        5.18966553642279     
   4.13038443359023        5.04838095726104        5.75071221805476     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.350134914333     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.500860220802476      -0.404727154261769       3.253953373281627E-002
  0.273405786877871      -0.437657351190639      -0.206654731611887     
 -0.549115526255648      -0.188864672037270      -8.310848997343540E-002
 -0.348418048726647      -0.108727896493404      -0.246162774052939     
  0.611944311388338       0.388489605815073       0.661554104917347     
  0.448707069347029       0.250120723790717      -0.108488849786103     
 -1.885143692662998E-002  0.261005482606582       -1.06864664770872     
  0.408710222775361      -0.410294772421015      -0.507483716616829     
 -0.617004968448651       0.219511950334446       0.669191781810747     
  0.184020784506768      -4.800537594263125E-005  0.598388776479680     
 -0.334710461696197      -1.566447312321086E-002 -4.999757348831119E-002
 -3.762838688658403E-002 -0.275837274347186      -0.629243397057847     
  0.633582297793192      -0.345868974354214      -0.456370667314871     
 -1.772670583617880E-002   1.06433645155749       0.151682098616167     
 -0.511305220380055       0.480355509746183       0.149692954868695     
  0.520197705054012      -0.411854363280736      -0.204634307391242     
  0.310398016981867       0.837201919431164      -0.376871666851996     
  0.589772412822513      -0.397058938104498      -0.319429011294957     
 -0.293282278576400       0.600713500260527       6.671979475732982E-002
  9.280466740952197E-003  0.397860269994093      -0.176671239623201     
 -0.698601298173640      -0.347631545479186       0.309906151625385     
  2.390920476044469E-002 -0.152859488755040       3.770212051784624E-002
  0.560318635746792       0.183451160816920       0.404092374329849     
  0.159314924623935       6.600981032931499E-002 -0.203786640895175     
  0.602604671500628      -5.024829468597292E-003  0.748728851125523     
 -0.132474426062501      -8.543339241751238E-002 -0.249573210130494     
 -0.203548683776334      -3.198166597377606E-002 -0.341561952471324     
 -0.571024823745619      -0.144543133736240       0.235921844220603     
  0.204104467112968       9.081722050669064E-002 -0.122716015479477     
  0.175397566603955      -2.769870877258822E-002 -0.204953123124939     
 -0.212217343389415       0.143419127472126       0.160516139374813     
  0.191295957333961      -0.568766359825372      -0.104441505187447     
  0.163329198828314      -0.760218672299908       0.184560320668239     
 -1.749086680909038E-002 -5.820470947469483E-003  0.300374767856835     
  0.146965298732460       7.391035848898790E-002 -4.697476624176489E-002
  0.179428795884883      -0.230377143394416       6.640305083887160E-002
 -0.334225669882227       6.748236152425277E-002  0.138574979502040     
 -4.125446148016785E-002  0.245504239185460       0.899812697966839     
 -0.793114214041511       0.182674133553056       9.635478467493521E-003
 -0.184010862647293      -0.181032977190440      -0.124986505083876     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.8689527139609        4.85746901161446      -0.928355250864912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.618837283576173        3.41719166525926        1.77295676071682     
**************************************************
     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
--------------------------------------------------
  2.340603044826804E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96216303499030       0.267505917895252      -2.686624980735419E-002
  3.022450180887421E-002   8.07443809180239      -4.623404577658680E-002
 -2.314607902639905E-002 -2.390222618124315E-002   7.75895617211186     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.280930135817485        6.83596829992544        7.35438006406663     
   4.35392613469163        6.92370675589237        7.39987735058416     
  0.265940124718241        2.76281000472316        7.46768776659874     
   7.85983720013236        6.69614003674302        3.46980252743704     
   4.18149318038501        2.92618593301140        7.29085173461659     
   3.70951418242762        6.54998493938829        3.51263556506541     
   7.80740227597689        2.66476985962167        3.64747588680104     
   3.87443162070752        2.44199122925619        3.53233280812986     
   2.10879934316210       0.592300566366477        1.52634514840292     
   6.08070113524035       0.816610387467348        1.53380903834554     
   2.07558122117793        4.63590721433660        1.54674600236701     
   6.05501581522928        4.81258753353460        1.55338047671271     
   2.00639991877579       0.616128668371078        5.50229862482950     
   6.00786648996805       0.704014010297201        5.40014202864079     
   2.06155321260459        4.62835401773431        5.42519915085830     
   6.01117865725787        4.85633117198408        5.41807610896162     
   2.31750563941723        8.09274793030637        7.39197363783903     
   1.70235104062684        6.52460242258456        1.94055878523498     
  0.258898633518591       0.809247273508958        1.16626369320489     
   5.59689530091753       0.943562423127198        7.36181396506562     
   6.55535128943073        7.02801162552131        1.20399031725724     
   3.96133283294488       0.326575377326333        1.89819629849296     
   1.58525597707177        4.78150053983142        7.35900772948972     
   2.41237834174222        2.74504924010217        1.25001359954822     
   7.88031623150218        4.43571479631509        1.74253705070736     
   6.25737108231125        4.45653159480087        7.36705523349047     
   5.71464572426158        2.63671381546876        1.89468723179016     
   4.19284887142183        5.14863199018869        1.19378363867868     
   1.73812145842591       0.927029688157531        3.52230593908370     
   1.71685839977275        6.50780819631640        5.12514986161781     
  0.175242028386795       0.823266594579307        5.80422509287596     
   6.39128087245169       0.647711743738731        3.50131107378564     
   6.31827541925001        6.95743314134036        5.63731891157242     
   3.89502830582302       0.407791001787387        5.08271328121043     
   2.42763703892033        4.35776569026868        3.49796103175764     
   2.33677487991751        2.72946115179899        5.75476702750779     
   7.92312247384251        4.57198980366000        5.08110725879479     
   5.76638570169557        5.18587016131727        3.40264294064586     
   5.84156828805630        2.62735405693676        5.20809337814579     
   4.12624263118907        5.05431926633265        5.75055472065030     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.338850854998     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.504662825403129      -0.349495844684042       5.800049321316830E-002
  0.240809004265811      -0.338533399643035      -3.665228758922555E-002
 -0.542689123482086      -0.209047418121985      -0.175215624006494     
 -0.360753606123944      -5.519565496640633E-002 -0.288106682270193     
  0.646547114413276       0.301945235060664       0.723575073110833     
  0.466890667085637       0.246067939047635      -0.304302268721142     
 -1.872804057101825E-002  0.275199222067465      -0.965516711757262     
  0.304810516063301      -0.437059404335727      -0.492777867039919     
 -0.502504401988723       0.184882987827219       0.791843688765433     
  0.139615859283486      -0.362877139097279       0.277004692639020     
 -0.118922941114613       4.748402598516308E-002  0.113480367803563     
 -0.294666045112363      -0.224778853079131      -0.629032239160454     
  0.713258705768791      -0.296736605906636      -0.507405779857492     
 -0.128395295159388        1.01026749065162       0.512847582615242     
 -0.569643900505613       0.117372104146150       0.273503055417146     
  0.520335995851386      -0.419921627649507      -0.151938041826966     
  0.411487665308141       0.712401696061048      -0.573252382632555     
  0.336721043629145      -0.358523550151352      -0.283452526361464     
 -0.439813491309084       0.581815269901018       0.133081989220203     
  2.947370680388090E-002  0.324264096789285      -3.612976885483677E-002
 -0.649146624452817      -0.335510343767755       0.204247048305883     
  2.731086096691527E-002 -0.107076945061879       8.903196608429684E-002
  0.557429758429804       0.393383574751911       8.283288056970353E-002
  0.214216558501352      -8.276998700901175E-002 -0.139536504126637     
  0.722868956369294       7.958299605046723E-003  0.880910065148467     
 -0.125402128508308       4.053802281038384E-003 -0.183134818164517     
 -0.216842205923770       0.395116313067745      -0.268087576944694     
 -0.488351073932639      -0.163358861999248       0.161298670987773     
  0.234741379757758       8.844909838372496E-002 -5.920990212361509E-002
  0.243699138067932       5.100897536852166E-002 -0.134974362714708     
 -0.353877637318240       0.126951050623767       8.263916230448938E-002
  0.323168276306525      -0.680471345700310      -0.111210817627205     
  0.178493501509748      -0.704330268569044       0.137762371424727     
  4.218728106998616E-002 -2.830763245084919E-002  0.306575980915430     
  4.295902404837858E-002  4.221672322095558E-003  2.011439231000072E-002
  5.958390754965918E-002 -0.154464122370637      -9.530404719580313E-002
 -0.234062505579931       0.137218103568287       6.675561231774359E-002
 -3.004494481286055E-002  0.107564590537444       0.931696623447718     
 -0.756349734555005       0.363273236445072      -0.219386785002872     
 -0.129857904269308      -0.156520866227744      -0.203979402286202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   28.6355330301487        8.80019799419336       0.315376998284280     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.29260505838890        4.94670351099987        2.69134520180562     
**************************************************
     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
--------------------------------------------------
  2.332255036665058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13789597338817       0.363911628035510       9.351436823705286E-002
  2.975367937628534E-002   8.03844602855802       6.707221607060901E-002
 -2.296760640187676E-002 -2.371792312774276E-002   7.69912913745607     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.244749447206519        6.90766259386000        7.39814352709088     
   4.39468142538166        6.97180216497014        7.48219955674639     
  0.377479314860298        2.76386909768053        7.37053853726959     
   8.02886806712824        6.66825954512331        3.68553134283370     
   4.28922648843169        3.00993688336620        7.44904224129834     
   3.89945708875549        6.58702539897660        3.57333065379139     
   7.89975976672276        2.73189834705516        3.65229547680811     
   3.95039721009289        2.52543451546027        3.63291696932072     
   2.07985185698748       0.706446556041496        1.59020868510230     
   6.18454699287395       0.881246069282383        1.61917585450416     
   2.07106722975032        4.74776094583291        1.67313053632082     
   6.18142388377822        4.83593743107780        1.63668613592730     
   2.06290133356698       0.618220517796848        5.43147046401011     
   6.09412020452418       0.751088859432167        5.44265995534181     
   2.13808258078352        4.67403213555192        5.47462039989660     
   6.16384973815551        4.79115126119112        5.49162472154084     
   2.30543467185983       0.323447464490776        7.33649296984804     
   1.68225981911106        6.62809807403525        1.98701893609939     
  0.177658573605875       0.995066427128848        1.20511558303841     
   5.73638659712967        1.10391628090268        7.39048238641458     
   6.52058706557516        7.01423654200127        1.44286919816197     
   3.89237770068575       0.259639512464283        1.80632152830189     
   1.67052142771423        4.90235830599264        7.41328692877982     
   2.51640298012995        2.82246489652349        1.38733531963586     
   8.05266162710739        4.54164977882489        1.97761456920527     
   6.47135996474788        4.41477748061051        7.50780971549810     
   5.70961944225543        2.77488285905546        2.04975174084139     
   4.29432825185841        5.21864582505806        1.40544880002304     
   1.79741347081452        1.08161794666537        3.47618802202521     
   1.82737962109507        6.54150458176401        5.26434671148683     
  0.193631470131185       0.887414872373515        5.67536847794116     
   6.47767728419082       0.541650904201135        3.49744146567477     
   6.55338271295782        6.92389890676067        5.87593170448045     
   3.91931567026777       0.408549257717157        5.07586749253669     
   2.46990856492224        4.47533891357693        3.57674676090596     
   2.45649084030909        2.85183128596498        5.85921590845385     
   8.11806901386599        4.61368008576925        5.30381768801532     
   5.99709515886190        5.16826522489880        3.56344519920202     
   5.85624959693102        2.67355889639294        5.23434626101223     
   4.29304263493056        5.07452159891716        5.86828080001605     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.420744094758     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.024778824532367E-002 -0.462639130470123       0.222601177896109     
 -0.108687456285227      -5.300104470624464E-002  2.155086214810499E-002
 -0.153196328044214       0.404875935100058      -4.055851879138633E-002
 -0.130095190556758      -0.115099607724424      -0.236619683294107     
  0.115035235677018       0.218795862699472       0.288736446349765     
  0.183136480647514      -0.170111388993300      -0.218389878603147     
  1.003730226713568E-002  0.196119272233057      -0.386053100432927     
 -0.358496688402810      -4.017276504907320E-002 -0.502689977568506     
 -0.262219583294078      -0.134996502715956      -0.346020945794185     
 -0.240595842646245      -0.147895223184665      -7.579763973881277E-002
  9.631962374931125E-002 -0.693592346500462      -0.518024397236130     
  0.251498485452248       0.287500544548748       0.667321733111995     
 -0.193287396852999       0.278298788058060      -0.484551623926395     
  0.266526129124443       0.563625833988935       0.369360095950851     
 -0.452407567097641       0.399566419127820       0.883738787741988     
  0.522510876201042       0.140002456676721       0.876589565570550     
  7.193924160649522E-002 -7.473725578454266E-002  0.269930205985129     
 -5.590968698049268E-003 -0.385608166484606      -7.254674886287134E-002
 -0.124866965241254      -0.207674997420618       0.391469251456516     
  6.899587790639461E-002 -0.576627840863095       2.090462635492024E-002
  0.226627296910041       0.149687732303468      -0.573953693524453     
  0.628647700108931       0.417410559571953       0.570294427603462     
  0.227518677097216       0.291297245993747       0.287669602232498     
 -8.799193528373424E-002  0.296532629338841      -0.231681884993927     
  0.469769668664188       5.781300474704448E-002  0.309745118233962     
 -0.535038461616140       1.580962533957293E-002 -0.842349203068950     
  0.210753787172627      -0.731154333126954      -0.296421969230378     
 -0.270649779077904      -0.138402358905006      -0.351545190612368     
  0.165188299609377      -5.623596175874368E-002  0.630381738782076     
 -0.279811694366559       0.253811371462096      -0.578412223511659     
 -0.297131329680614      -8.778139782310572E-002  0.150075041581156     
  9.605176774450146E-002  0.187079044640623       0.927309487293208     
 -0.302379807411858       0.422774619295640      -0.138219921125641     
  0.785698358803839      -3.867018244449759E-002  0.125913914276857     
  0.169035162446062       7.981382617995632E-002  2.452121348672365E-002
  0.200693362219852      -0.625279510649760      -0.406145784052690     
 -0.314143026483385      -0.217893012512929      -0.595462150313601     
 -0.422599094639573       0.263894954392889       0.608011858286126     
 -0.209546163318954       4.647087775898400E-002 -0.436367298524530     
 -9.095703639562561E-002 -3.497916066835736E-002 -0.312077704977815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5242829185913      -6.777897092624927E-002 -0.611397636840976     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.132253683369946       -6.22655787368234       -7.50362329211126     
**************************************************
     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
--------------------------------------------------
  2.332255036665058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13883146034345       0.365013029364523       9.468200183740702E-002
  2.973019803963524E-002   8.03285696000941       6.796574008774220E-002
 -2.296393848836268E-002 -2.371413538907852E-002   7.69789959096731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.244507952869588        6.91209308243190        7.39283855646850     
   4.39699415663797        6.96839839100763        7.48585323797858     
  0.378977188049163        2.76282103519070        7.37569938467175     
   8.02464140657017        6.66419478541667        3.67688230647413     
   4.29254431432200        3.00957109901129        7.44634073911463     
   3.89967269062306        6.57963656237117        3.57227843204144     
   7.89596736397347        2.73296652683641        3.65741550701616     
   3.95139170294864        2.51838301436562        3.62572099541547     
   2.07199022891864       0.718726227200063        1.58903264293787     
   6.18306591947640       0.878371409492229        1.61357119879340     
   2.07400232126768        4.74891070615969        1.67228687984752     
   6.17792621779955        4.83088265850533        1.65010740935132     
   2.07615890833147       0.618654515786015        5.44035457760260     
   6.08998922843483       0.757534281316452        5.44640841921556     
   2.13671968376547        4.67152092126419        5.47413514667871     
   6.16460987404589        4.79513541173939        5.49148577482532     
   2.29631190793739       0.294609530433375        7.32939454010183     
   1.69022072607223        6.64130574354681        2.01437552815402     
  0.179526980500581       0.998406310550486        1.21622004887354     
   5.74349088911486        1.12825719281599        7.40225730389830     
   6.53191286769483        7.00587619706366        1.43188961915702     
   3.88656416144639       0.263196753101667        1.82271535222151     
   1.64983245596212        4.90374200325323        7.40281590072860     
   2.53996872902441        2.82591383669758        1.39006825602865     
   8.06247394688284        4.52380224654328        1.95610326490356     
   6.46380791431114        4.39927665142380        7.49798329215496     
   5.69358342387825        2.79310509737467        2.06957767085974     
   4.27543591134474        5.21572466122843        1.41778270178596     
   1.77433749089287        1.07349787285210        3.47792263674575     
   1.80914550104692        6.55942141831723        5.25617937348925     
  0.191399855145809       0.913008650899971        5.65993175593298     
   6.44089735319530       0.538262696092619        3.49225437791868     
   6.56901346462944        6.90758405590915        5.87982472971859     
   3.91409877378132       0.402035586030716        5.07009460544008     
   2.48634031171563        4.48548984781940        3.57222346505303     
   2.46116881928245        2.85380973784433        5.87316938783382     
   8.12219842021413        4.61398029436346        5.29612463000571     
   5.99944149291399        5.15879668178677        3.57494121487271     
   5.86190137831651        2.69846091561943        5.24174826783188     
   4.28411350154362        5.05483718412631        5.88016760854764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.324942115825     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.165633761183766E-002 -0.534677874409797       0.166258255163339     
 -0.108063045846221      -0.138308269768311       4.346421230389044E-002
 -0.239989067450417       0.489568493757020      -0.175288544446208     
 -3.747282426351438E-002 -8.400941074642272E-003 -0.104491339946296     
  0.150597825880842       0.344368286938344       0.303640838906028     
  0.108998762134802      -0.118519747998523      -0.200369817348443     
 -8.941757935004112E-003  0.143423452806583      -0.348533271643974     
 -0.392629091823405      -1.773681791491524E-002 -0.434458183045604     
 -0.100363785093321      -0.286841779920181      -0.163480294010225     
 -0.273720253881982       1.941088469269803E-002  0.104947427397791     
  0.108904006426348      -0.576870782272556      -0.498844249680096     
  0.266306553031523       0.181683723611824       0.328977439762996     
 -0.629025034352988       0.345836914667006      -0.737079427680476     
  0.344216533463492       0.581975032683178       0.297501848852925     
 -0.511266624135961       0.604619173547162       0.824143982358146     
  0.523091440474140       2.486120513577708E-002   1.00190978241920     
  0.162499799850714       5.238528639557030E-002  0.449193598795537     
 -3.578477715708202E-002 -0.582582763006497      -0.260226518393611     
 -0.194038996007505      -0.197254120463276       0.325110654480658     
  9.014106019777778E-002 -0.785738462731108      -6.256732863116041E-002
  0.120944737810313       0.159139030318832      -0.518937314099336     
  0.615835151994076       0.459028656505743       0.388000748172455     
  0.306362499090162       0.321413025894397       0.418428881305425     
 -0.247834723540572       0.224619521477865      -0.218896341232529     
  0.342184933338290       0.170983156780912       0.431371701737947     
 -0.557638910490826       0.122842710929056      -0.580543559320357     
  0.363957562002397      -0.899319585738848      -0.433321367853847     
 -6.534615546460447E-002 -4.654230343066247E-002 -0.421134008870326     
  0.321160642280375       3.554084868806882E-002  0.602870563382546     
 -0.191665733404793      -6.490840615478108E-002 -0.536235044760655     
 -0.206944082694412      -0.192022898324640       0.287128993862100     
  0.174143116525436       0.172631561913222       0.928770700070097     
 -0.450072701840818       0.567083594965758      -0.139456996465012     
  0.937833145519919       1.196546716603907E-002  0.258981486063823     
  8.198891267521675E-002 -1.679879501797644E-002  0.112751721944847     
  0.155958681360289      -0.692259328948479      -0.489742992000978     
 -0.306969234968620      -0.205212287902960      -0.600856509335912     
 -0.389304244336462       0.334127479513021       0.462301936997811     
 -0.248175787069599      -0.176890548503046      -0.474376935739599     
 -2.997795731577787E-002  0.164314234090363      -0.330665755909754     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.5971599226036      -0.785531051705022        1.48172729200340     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.24253507354962       -6.71018882686757       -7.75306772055805     
**************************************************
     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
--------------------------------------------------
  2.332255036665058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14449370014528       0.401386905687137       7.847993860244729E-002
  2.966573225385963E-002   7.98321737204750       2.741536808047874E-002
 -2.303317156846393E-002 -2.378563020848567E-002   7.72110768740394     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.248185009097569        6.93383068364885        7.35021731118895     
   4.41153312079640        6.95379085582222        7.46783170946597     
  0.336119494271349        2.81056421842360        7.41176872042723     
   7.97635577959946        6.66607835378874        3.51271001840603     
   4.34026750080412        3.04324419055215        7.43050773262110     
   3.88320004317840        6.54573761278875        3.54992271323602     
   7.86130347739177        2.75723371396916        3.63556225124283     
   3.92071073273661        2.45481737226299        3.51850383592984     
   2.08350566308323       0.693218178169724        1.64559007763088     
   6.12897330660192       0.807018931187635        1.68023978519920     
   2.13562639336053        4.65999510629596        1.62073858412544     
   6.19302904890373        4.82626556261853        1.67539239344647     
   2.06131696194158       0.698521610881860        5.48900475832449     
   6.12322780357360       0.863726554999817        5.51783433553525     
   2.07919361395072        4.68825443227152        5.46884900476913     
   6.14718488633806        4.95379728520336        5.57369151604045     
   2.26801615907920       0.359355499911040        7.42151382824546     
   1.71217267026252        6.57497991622115        1.83278347501682     
  0.215742192725346       0.950141540187014        1.33591531568354     
   5.70003504314904        1.09732350703177        7.45968775006732     
   6.55892809837217        6.94783170919267        1.44024954252718     
   4.02587643658868       0.473563219827626        1.94289261663215     
   1.71181524888073        4.90811140514572        7.35260063741296     
   2.39408068020353        2.81208998027657        1.24242598488324     
   8.01947798853666        4.60718677529523        2.10420232053881     
   6.49763926511223        4.47998347296736        7.52199293414132     
   5.80932654161452        2.79966677731706        1.87551646679533     
   4.31142953437089        5.10760839494652        1.37384148385432     
   1.91789124991824        1.11047970662049        3.52804777132136     
   1.68715982651374        6.55914916719195        5.13461820957817     
  0.103291004749663       0.943047969659813        5.84085489902049     
   6.60278071763766       0.666829578040207        3.58592192404798     
   6.49594272897155        7.00045890271539        5.85850608344507     
   3.93404130937221       0.410885047657227        5.23448093229500     
   2.55322936044528        4.43117004344204        3.54974021545602     
   2.36890693940503        2.88584758758173        5.80777093576646     
   7.99465947045243        4.61784431628187        5.28460632429021     
   5.88421171382143        5.26529362565874        3.57297094012596     
   5.71068365365500        2.75172656703741        5.19674113124747     
   4.28945430606791        5.20501082395321        5.87010845808526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.393870923996     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.256135578458363      -0.649566385472868       0.326208927727394     
 -0.555071943146741       0.285312870213424       1.751104081040611E-002
  0.213063523579002      -0.248648340936034       1.954701863055535E-003
  0.598356024684168      -6.245764794086484E-002  0.654422793839234     
 -0.337142978771274       4.571253812214786E-002 -0.180763159061416     
 -0.299944698311332       3.904438367575576E-002  0.358478321957024     
  0.322505251648259       0.147734990134296       6.426987691905016E-002
  0.306692981382301       0.531711645398085       0.369305059932526     
 -0.174627111638695      -1.487966742113979E-002 -0.586351063825200     
  0.120463439758291        1.31813417193456      -0.319189786429719     
 -0.329188869340670       0.633350258386984      -0.593536255262160     
 -0.510569318084602       0.215171117586379       0.264316308676746     
 -8.357923214637135E-002 -2.650998686378636E-002 -3.451916064558302E-002
 -0.208443254733276       0.517847176011637       9.134792751627090E-002
 -0.200219245521797       0.456824087782385      -8.496114375215745E-002
  0.489584677435715      -0.617565584257861      -0.251715925464822     
  0.437111136201213      -0.224972413955503      -0.155738542190837     
  0.341634190520435      -0.450521898759761       0.545453290458861     
 -0.452448799439819      -2.514831026380831E-002 -4.198380913493566E-004
  0.297637519953720      -0.450378028036356      -0.231269798156834     
 -6.853161918941386E-002  8.902989252552072E-002 -0.543803511494220     
 -0.118857721004650      -0.342594645845234       7.305321622956462E-002
 -0.146721105076513       0.366088560251462       0.750248224550837     
  0.468707972726171       2.569123738007083E-003  0.293898008707530     
  0.828867833014009      -0.132135810361623      -0.288694769944416     
 -0.682201118640189       0.311236647525812      -0.555317723333163     
 -5.165677058325194E-002 -0.770747513375109       0.602454277537498     
 -0.383977257497298       0.182082552046431      -0.408813945986179     
 -0.665666750863534      -3.966521051988085E-002  0.441824866485816     
  1.268980110584466E-002 -5.022200848507560E-003 -0.163384117895122     
  0.314170330666511       9.377481506484475E-002 -0.458198079586494     
 -0.478906001858740      -1.080206604134711E-002  0.321306077283715     
  9.304312067728177E-004 -7.520158207606592E-002  5.459339408276261E-002
  0.396872159986626      -9.469044462648903E-003 -0.286967575136313     
 -0.231358749767334       0.257404295055156      -2.041787580837385E-003
  0.475703146846537      -0.971927389055022      -4.807570643788428E-002
  0.304924075489750      -6.119948816792108E-003 -0.467486555230015     
  2.939281274146359E-003 -3.456056743551708E-002  0.454982777606110     
  0.131658227443206      -0.198497939333514       1.195947692577928E-002
 -0.317893024424311      -0.153952724750195      -3.682573575436732E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.34627058445114        24.1328918849712      -0.788731116081829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.291236734866162        2.80066963107531       -4.83144880744656     
**************************************************
     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
--------------------------------------------------
  2.332255036665058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14498017252323       0.403063984702277       7.493755069761227E-002
  2.968012282516957E-002   7.98550448482395       2.544061872436141E-002
 -2.304356095899784E-002 -2.379635900458577E-002   7.72459038638341     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.250068744663214        6.93636225755115        7.35217997907030     
   4.40853299378732        6.96244013361005        7.46292423727689     
  0.335022131432073        2.81731177927965        7.41479405355880     
   7.97652514945812        6.66963807690604        3.50468470619365     
   4.33934601990265        3.04664512548089        7.42904229874387     
   3.88029302201455        6.54929673849466        3.55682685539316     
   7.86490878435719        2.75832109170140        3.62911976546272     
   3.91983358345203        2.45494598882036        3.51493958034156     
   2.08361880661318       0.679289708137524        1.63624944615750     
   6.12954355295523       0.815438576065669        1.67788336771577     
   2.13431843857402        4.66361950126607        1.62394568948871     
   6.19071637691678        4.83089625066536        1.66992512896733     
   2.05782985881706       0.703126348128283        5.50471171620513     
   6.12692935637511       0.856559326877393        5.51917469629787     
   2.07732591297185        4.69133593959413        5.45451118950305     
   6.14082265198267        4.96786025742222        5.56289205531409     
   2.26740521225400       0.379390018976335        7.41685278661965     
   1.72991305952333        6.58943820237535        1.83084857025699     
  0.227856571566195       0.941700449933258        1.33044782643359     
   5.69006702813125        1.11705830570430        7.49172116719953     
   6.54581637857965        6.93188923646813        1.46035150070885     
   4.03123262120972       0.452993958671492        1.94357052792260     
   1.70776905703624        4.91883004472378        7.37103229492455     
   2.37680520113223        2.79439496507068        1.24133021562874     
   8.02009609930307        4.62157191750269        2.11180271438948     
   6.49547175510222        4.51552146879378        7.52194392812914     
   5.80558848763846        2.80700334811649        1.90103132473291     
   4.31860226763038        5.08822496618342        1.37422126640321     
   1.89854882606182        1.10290554283504        3.53795889658450     
   1.70445472540536        6.56253775970356        5.15084832600715     
  0.120834080004442       0.942351326639437        5.82191265495146     
   6.60953127733847       0.698931087153256        3.58524045075119     
   6.50988094869367        6.99556425054533        5.86716830211383     
   3.92186498728404       0.409245248269355        5.20903996691661     
   2.53605864242860        4.44131879694218        3.53013095669292     
   2.37363488372364        2.88988126080491        5.81303451065407     
   7.99096117158590        4.62189720960857        5.30484629182465     
   5.89095599427853        5.26074773266782        3.57382974397293     
   5.70067511464547        2.77300551808114        5.22199076515962     
   4.29039605376498        5.20815729271878        5.87201809212188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.341623781722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.277371627814788      -0.726593423963441       0.347082719070679     
 -0.541257402917235       0.161450305019503       0.178564101570127     
  0.187276967483261      -0.171861821387309      -2.989386865456828E-002
  0.596157488043096       7.208540171761984E-003  0.666235957429547     
 -0.394441577236184       0.175277884260936      -0.158957723442596     
 -0.286695589310672       6.322268004611840E-002  0.218491874798019     
  0.362590096410840       0.235859669994876       0.153368816955108     
  0.213365865723650       0.445104747079795       0.389951801086359     
 -8.476176359736855E-002  0.160237368373381      -0.287290531459991     
  0.124506625613692        1.10625042756875      -0.123078407502606     
 -0.322462883505275       0.486146076274589      -0.782725296520873     
 -0.440285056032225       0.216880049244632       0.342815496947518     
 -5.899790608476661E-002  3.008511735589183E-002 -0.396886747543769     
 -0.273153786276101       0.879808122928038       0.149556415007643     
 -0.268175771121989       0.416017700786195       0.256323858647801     
  0.614262122777732      -0.827529007512057      -8.540662035221441E-002
  0.513577107026849      -0.343150213815051      -0.138851047407206     
  0.269638266719547      -0.494768044315386       0.554142139813436     
 -0.641726456095844      -3.771876724563329E-002 -5.046941760836629E-002
  0.401952081417763      -0.669840057570763      -0.563596323774540     
 -3.295578649527521E-002  0.355834511536730      -0.634694618452150     
 -0.223267687819366      -0.238358077297334       8.849499183936507E-002
 -0.102842275467471       0.282031125084746       0.524798245397895     
  0.518737796314934       0.196171883880464       0.331103416481888     
  0.809265719970394      -0.168304644119482      -0.363652458006500     
 -0.608301499236995       0.158103422701152      -0.509120509018702     
  2.124230607642739E-002 -0.708894432411458       0.437163297661618     
 -0.508828392592760       0.288779513484611      -0.463135803061732     
 -0.507367879664360      -7.942280720695361E-003  0.326820777885777     
 -7.468020141719135E-002 -3.863197695012452E-002 -0.237749632233021     
  0.108083616133325       0.103662515514360      -0.235786253055607     
 -0.484570385421265      -0.266105950568821       0.291214844612911     
 -0.107195537651702       7.057915887416179E-002 -2.053091019937460E-002
  0.596194072421933      -1.254772598611746E-002 -9.426130474846467E-002
 -0.158863498449789       0.166162508954820       0.241811022913685     
  0.446279789246721      -0.892208785292221      -0.107224138203319     
  0.370421631172133       8.104347995584762E-003 -0.600343373511322     
 -6.392696963344262E-002  4.434049557083998E-002  0.520021470880273     
  0.165164209993732      -0.406655033529713      -5.018379418177914E-002
 -0.404872982303599      -5.881644555396430E-002 -8.387104874537833E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.27928121956058        19.8753203246514       -1.69306483651412     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.489930451384590        2.38272093026469       -4.55766457559409     
**************************************************
     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
--------------------------------------------------
  2.332255036665058E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02143166352133       0.278372914587181      -8.693582889878422E-002
  3.037017012161557E-002   8.14026207252413      -1.271541151899610E-002
 -2.305572031397754E-002 -2.380891558702952E-002   7.72866640728022     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.183873046214680        6.97933337217184        7.45411254459610     
   4.29895459365896        7.10782725495516        7.32426108795351     
  0.225634842430148        2.81204183062347        7.36465353958328     
   7.82773088194198        6.86469111341522        3.53094044775266     
   4.14362114670121        3.11211476691222        7.43020261779695     
   3.80129618101877        6.73957500625398        3.45329454196195     
   7.75368678641828        2.83430478947751        3.50386648578458     
   3.84287673152643        2.58122674767567        3.49178224573117     
   2.02516585514073       0.713130666649676        1.60136242406287     
   6.01973480445846       0.891992264129986        1.62505626171468     
   1.97156318629277        4.77290198037535        1.61410784761047     
   6.02690333346847        4.99023658127493        1.54638970266458     
   1.95167385395968       0.737681180892367        5.43737457935556     
   6.01246068595172       0.925924478383447        5.47374835695361     
   1.96449380387630        4.83251727315053        5.45039557710074     
   5.98501208023532        4.96574412362761        5.40339269568455     
   2.19386756994982       0.303855729898253        7.41441748916610     
   1.54396974734043        6.68408698948798        1.93337862753856     
  4.800360746404537E-002  0.974961621497769        1.20547083824200     
   5.55464120905229        1.09742011191252        7.38708701388456     
   6.35989498855843        7.05479724972677        1.28421201804773     
   3.90696608103101       0.560887283698172        1.94851076202088     
   1.57543447878418        4.96075973855674        7.39822029568560     
   2.36193905619252        2.89670405036603        1.27191751226382     
   7.89972912607324        4.68123037776858        1.90886488730075     
   6.32104222023250        4.45600720885112        7.38019204618199     
   5.64055476377705        2.78188295297263        1.92568915664131     
   4.12805201294676        5.30936138484570        1.32999366735041     
   1.71397071044141        1.16965486137029        3.52821268788752     
   1.72196982686543        6.67333338808040        5.08956714027103     
  5.156945438569058E-002  0.956290760667639        5.81413735053231     
   6.35596668000705       0.652809382446341        3.58151928408376     
   6.32682991475884        7.14300976722311        5.74978758117258     
   3.93658289223700       0.571381675553777        5.09999295084530     
   2.42482139592590        4.43063720993422        3.57913577367107     
   2.31327401594557        2.94099364348505        5.79288542203732     
   7.86764761670426        4.84563126883720        5.10303102666473     
   5.74487891674197        5.36873882922406        3.51018040946982     
   5.79346455621982        2.80864511237578        5.22519451849480     
   4.15355380154223        5.29010907120261        5.93799022034987     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.326044529174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.161089952023889      -3.682945046749349E-002 -2.929817657138222E-002
 -0.142396734035210       0.434456394019016       0.371625834700655     
  1.943048983539615E-002  0.237127682936749       0.361952947162676     
 -0.134106360464531      -0.320914845936808      -0.226124817312259     
  0.299676898828523       1.948786530945816E-002 -0.458868606149506     
 -0.238456065699773       9.091500846731311E-002  0.361828304088210     
  3.812653304318936E-002  0.270020016859045      -0.137310847849229     
  2.368935846825809E-002 -0.318158812082897       0.678578458388569     
 -0.944184025817127       0.390075905956359      -7.734920667532606E-002
 -5.338807618547062E-002 -0.259251366874274      -0.591029120972995     
 -0.126090473908149       0.204406689439136       0.141333489038294     
  0.274132410358126      -0.130538963500556       0.235824022327848     
  0.864574911026743      -3.011767012214639E-002  0.315034534421734     
 -0.332163401889735      -0.438052939680422       0.311255516096480     
  0.409142010033380      -0.895667339615095       0.265635113068340     
  0.319808712634440      -3.838249612224751E-002  0.942414668536529     
  0.279027460030940      -5.409584849542021E-002 -0.161995486873409     
  0.767084974670493      -0.127227884645618       3.391132585823457E-002
  0.434102845017070       7.395262320047133E-002  0.627211871621318     
  5.865400364830214E-002  0.138828887624855       0.166087489538564     
 -5.927589769393277E-002  0.695458827142798      -5.041793087646906E-002
 -0.123297444639459      -0.648646315604742      -4.895552431071937E-002
 -1.004029457032737E-002  0.468335464111658       0.228067685886355     
 -0.186047829287675       0.116332789703817       0.150096760272928     
 -5.079624052480514E-003 -0.288804760345728       7.261884276451055E-002
 -0.474067028786270       0.512020615451117       0.136471944674761     
  0.384282093795139       0.171320971074239      -2.390704624918634E-002
 -9.666448557004716E-002 -0.168105026638883      -0.327547464318975     
 -0.195511709935990      -0.202948083034634      -0.267999269052229     
  0.145160906543845       0.609689819333570       8.955962974504032E-002
  0.224730337347421      -1.046545878460054E-002 -0.267686091030132     
  0.204366544183904       0.216587729279236      -0.742243767932447     
  1.946076336807280E-002  1.021312723760647E-002  0.150589146917703     
 -0.608902290517930      -0.368206607397089       5.354333497241086E-002
 -0.267571204439840       0.968526644166586      -0.455550974290302     
 -0.210679336135869      -0.241007152022417       6.252733751424959E-002
  0.246751012898762      -0.644335286796038      -0.311669382230126     
 -0.184511910010282      -0.119607474673214      -8.108179055994635E-002
 -0.249006803755917       0.302103958982007      -0.567406757073077     
 -0.197796873573611      -0.617606785223002      -0.952447221136317     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.78050273240573       -21.2569244392310       -9.34234997177677     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.79177368751626        3.66536861241921        8.64710999286309     
**************************************************
     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
--------------------------------------------------
  2.287617106127035E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13313654230286       0.454788955594142      -0.108485753376623     
  2.975064458017355E-002   8.00907005581358       3.125846255527606E-002
 -2.317725212918304E-002 -2.393441766377438E-002   7.76940592230354     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  5.688256141197310E-002   7.01136269806300        7.65526831638196     
   4.21003313261120        7.14629574739105        7.58218668908346     
  0.115781944663739        2.91732232114279        7.58171941801173     
   7.78131418211285        6.85804141713755        3.67701711209095     
   4.09137674345679        3.25290632097604        7.62678560526444     
   3.65059618021447        6.75829670132701        3.62416523913540     
   7.71818303710221        2.93424914872008        3.62520838017869     
   3.71640316554826        2.68458717831616        3.70523947911036     
   1.90488208112337       0.904917034575894        1.69271690447872     
   5.94241166507799        1.07391209987740        1.69774576322541     
   1.89320035563116        4.84495795004398        1.81943087464502     
   5.98462671264218        5.08390447850877        1.68035576449285     
   1.93541404122231       0.792573237616012        5.57401134318928     
   5.93447734685391       0.986823681364944        5.57725607932412     
   1.88635859457817        4.83866816285286        5.64917294204908     
   5.95439847718836        4.98734739373889        5.61182181319933     
   2.12722726686457       0.498747050609617        7.52230921230158     
   1.52885270051235        6.71752538195489        2.14168847448094     
   8.12783484432580        1.53253038012160        1.31679947723682     
   5.57986885248374        1.29781093235186        7.53079429351938     
   6.26031177769055        7.26436439914303        1.33508485348948     
   3.76733515809202       0.691720039447378        1.95563316776245     
   1.49678075334705        5.10371083791228        7.67697154360507     
   2.27449056474430        2.97706972535134        1.34180373868186     
   7.92044722648824        4.82813144268973        1.99086532623338     
   6.22745687024192        4.58487815403852        7.49759189657349     
   5.61568756170643        2.87869360764396        1.99146901673601     
   4.09699148846516        5.31485556914920        1.41896821776672     
   1.62951081017209        1.26108617873296        3.67346090402691     
   1.34350304104490        6.72064629106583        5.27121518442514     
   8.09609736252321        1.51117915492049        5.83211191274098     
   6.22434637920318       0.805763349616618        3.60023690186736     
   6.27291493194184        7.08384264499904        5.90760638550550     
   3.83189387449374       0.549228632350352        5.28773550639535     
   2.35781401502239        4.63787693555964        3.67240442265721     
   2.26382236055585        2.99716110780945        5.95690532298796     
   7.91674459926839        4.69868413815848        5.32709242247635     
   5.66696534811256        5.49569809480291        3.69266402994878     
   5.55205545363094        2.90201642869633        5.28153363774225     
   3.97863044521732        5.27735019309900        5.89187671330079     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.346467545329     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.130702395470512       0.261893859404853      -0.162656632704138     
  1.046856034939405E-003  0.297260830913612      -0.405421773527251     
  0.426537250157392      -0.374296613822679      -4.615923169589536E-002
 -0.480738292726939       0.284797796628390      -0.493711800538496     
  0.119743920446717      -0.551333179285026      -0.618064641419814     
  0.196924701271825       0.155068421945889       0.272508402222406     
 -0.354644214920453      -0.240346071873475       4.976862830741718E-002
  0.585356174628426      -0.171396012725104      -0.100028180461587     
 -0.301113675075978      -0.151259259616790       7.768119574105535E-002
 -9.122003036809014E-002 -7.244283328857627E-002 -0.474398040420099     
 -0.328947343016578       4.249641958182515E-002 -0.891920625778339     
  0.360876068533370      -0.127696076507403       0.418427997047252     
  -1.08253931091782       0.319546273325622       0.633926061274721     
 -7.524248596714388E-002  0.541309438231345       8.550302579904148E-002
  1.159014533400522E-002  0.108109064221900       0.269133816967181     
 -0.424370763438294       0.304675806986170      -0.329805629468195     
  9.533544326335366E-002 -0.445224885724714      -0.167308855192644     
  0.147455651256074       3.830373947229968E-002 -8.269159229939983E-002
 -1.048369456654653E-002  4.902558419225955E-002  0.115944210298541     
 -0.122346873845694      -0.187287514037207      -0.242127415925795     
  0.373903828008702       -1.06205144906737       4.703018997388870E-002
  0.210014459602203      -0.512599822176872       0.373378242023960     
  7.694721673026286E-002  2.217973986773155E-002 -0.546743770478187     
 -0.237598439943488       0.301774464802273       0.692225792746025     
 -0.529444655303954       8.071584161014301E-003  0.288598050210670     
 -0.413694461461258       0.472358119645447       0.366610777547889     
 -0.178291472058687        1.16812802171111       0.500186743910724     
 -0.124179366796404       8.985652837122950E-002 -9.178937049369786E-002
  0.353671595418880      -5.403618260718575E-002  9.268004967123816E-002
   1.09683414818304      -0.438226176628632       0.696913107690760     
  0.145303025987757       4.347158284513506E-003 -0.168454893947554     
  0.494470471053398      -0.178567999346111       0.319842633700405     
  0.319257738746590       0.523420544472956       0.296418560576296     
 -0.453307738784950      -0.110595859802208      -0.148444058351214     
 -0.257365391079849      -0.161820022679292       0.213082656023485     
  2.731983746481119E-002 -0.107749979643559      -0.169402552907916     
 -0.373304906260923       0.328782360181621      -0.508626589955841     
  0.502287993873825      -0.528693400111530      -0.353958790217530     
  0.171156979253135      -6.240069327586166E-002 -0.219030883109123     
  0.317801415816399       0.185989111603694       0.363421890829021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.7647207820756        2.49779632934670       -18.0275618132114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.57018054634654      -0.199242642656409        14.0871473073372     
**************************************************
     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
--------------------------------------------------
  2.287617106127035E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99921416155464       0.437116862028120       7.363196725679502E-002
  3.027563465383717E-002   8.16755006116239       5.331372565766526E-002
 -2.293642067736530E-002 -2.368571861567623E-002   7.68867515681818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  3.044455307243835E-002   7.13741144050745        7.60005310162982     
   4.09480924588068        7.25072896102701        7.60854634690164     
  5.646443538252419E-002   2.96150895424325        7.61858372475637     
   7.68343305485813        6.96397305281094        3.76069445751415     
   3.99017521387048        3.22787551608137        7.58468549404344     
   3.45967015028621        6.83503572095273        3.80311847965693     
   7.52186962123399        2.98891838884053        3.79778723811050     
   3.59481194410931        2.66966897943872        3.72911450295242     
   1.77137645901773       0.812666143864534        1.85493728464507     
   5.79145308496290        1.07478909621426        1.81070432828700     
   1.82445279223111        4.87906209359743        1.84873168643090     
   5.75873266928791        5.14336745199132        1.86741945897898     
   1.83201164217401       0.815693427724386        5.66160478986906     
   5.83832643461100        1.01562669807832        5.67645578018025     
   1.81570057758573        4.90105609291629        5.70092993315574     
   5.83217232826184        5.12909598506750        5.67671440522695     
   2.04876254667448       0.323290953599004        7.60913949202896     
   1.51245633854624        6.75197712541381        2.23270831124040     
   7.91627504075967        1.62437767760089        1.56600465390334     
   5.42840157785214        1.31803610597381        7.63191165614617     
   6.18337499211214        7.27784745970497        1.54816853070951     
   3.64959139775746       0.474309145410388        2.27547834424065     
   1.44514345013365        5.11143848664678        7.70837902981500     
   2.18383156129558        2.93729156480475        1.52456686486043     
   7.74677529882518        4.80934196573657        2.16023293740333     
   5.96507280360968        4.77320169820280        7.63359673220968     
   5.34385550290424        2.95352286386478        2.03094016677085     
   3.89854080842748        5.41680748426769        1.55086845670518     
   1.54007912330058        1.18520417587832        3.78464599953657     
   1.49066874841085        6.75646098457136        5.36176614943401     
  5.979227323419458E-003  0.983863358479406        6.02626500278209     
   6.19479639578790       0.857582888081164        3.71992579052331     
   6.26159118034206        7.25561596682875        6.08082764382297     
   3.67260932599355       0.509042814795956        5.35113120878558     
   2.23595202071544        4.63093221930325        3.71614029560853     
   2.17781093043533        2.96408045197337        6.03227413581140     
   7.70847073428262        4.77175694320937        5.46705589436048     
   5.58170420583327        5.46819088174881        3.78316086224646     
   5.50173186954011        2.93452739365070        5.40870678573564     
   3.94164339652983        5.36911823317635        5.96201648954060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.420610444606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.140774021175205      -0.342539212763032       2.234958579823870E-002
  0.349420106853561      -0.462459497268865       0.284107357884247     
 -0.155408182786456       0.245041677276722      -0.312145372544634     
 -0.933622118264204       8.936799000328429E-003  0.367174512324978     
  0.152325902445270       0.464270801661092       0.105859194820601     
  0.916018137105562      -0.323401317734497      -0.102893925663677     
  1.528216262227300E-002  7.281176653131530E-002 -4.153909477472285E-002
  0.313677537940663      -0.170476661933128       0.107082034084005     
  0.663391263769715       9.607160257754695E-002 -0.164973755089215     
 -3.897939213903645E-002 -0.480929437947774       0.266276028364283     
  0.351374393353843      -0.497676165114923       0.128102249543844     
  0.574825166647474      -8.399913346710387E-002 -0.261896373687789     
 -6.537730437186023E-002 -7.109803982283393E-002  0.614848913071369     
 -6.718392989644391E-002  8.550678605593888E-002  6.055827543061513E-002
  0.164353694295737      -0.734259319212302       0.165969833197815     
 -0.329496453453792      -0.172260581447830       0.638160128571472     
  0.151061634768037       0.291504576068720      -2.496746486394397E-002
 -0.517859419547472       0.477992893457931      -0.216915316999952     
  5.272904758143776E-002 -0.591619645011287       0.174104515382016     
 -3.265853379863507E-002 -0.705650769612379      -0.601299520039833     
  0.144270713263258       0.637299926497714       0.155341051897873     
 -3.233558039286059E-002  0.608472554793034      -0.848425130273660     
 -0.127378072924902       0.136030510144845       -1.22277005957834     
  1.095963825872726E-002  0.294712774016114       6.119878400736713E-002
 -0.622711932075783       0.107904017849952       0.317639445223931     
  0.444622937769197      -0.154235433641236      -0.243670346944250     
  0.297359894166356      -9.365266699680710E-002  0.764759393368262     
 -4.055428490815666E-002  1.268774863593869E-002 -3.095003758085017E-002
 -0.258130342525424       7.805862026670750E-002 -0.259072818678295     
 -0.260282890482442      -1.087139322017363E-002  0.103260297716916     
 -0.896147953020425       0.413609527906741      -0.111712981762542     
  0.254540376054424      -0.191024534795576       0.370661050073050     
 -0.342438480305120       0.516323310767168      -0.439220510915090     
  0.515260538990686       0.164864462099774       0.199070891710791     
 -0.329136055453095      -0.129450089366616       0.576827839926635     
 -0.253676828749119       0.294723592614400      -0.342109598494301     
  0.312147516360283       0.305714672436030      -0.281632523548366     
  0.168442761730453       0.112302706946496       9.057473301756229E-002
 -7.624835805338465E-002 -0.328052787791999      -0.285206939597123     
 -0.293555592171978       0.146654119492100       0.170452806332760     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.4097538479810       -18.4087790597011        9.70763818429053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.27064353877299       -4.02868906233122       -6.42128685897416     
**************************************************
     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
--------------------------------------------------
  2.287617106127035E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99840489206071       0.434665342957153       7.679318237596820E-002
  3.030259074221390E-002   8.17286134871486       5.090259285892226E-002
 -2.292875093070674E-002 -2.367779831007417E-002   7.68610412834685     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.379369459515457E-002   7.13568528167020        7.59698169779340     
   4.08930610283425        7.25210147062920        7.61903755429303     
  5.658233520369395E-002   2.96115695088168        7.61728755198265     
   7.67961763777364        6.96859388321564        3.75555610384179     
   3.98184323705159        3.22464752631896        7.57941538961683     
   3.45698576589450        6.83730952941948        3.81150203929279     
   7.52311901944886        2.99512567534817        3.80035850376524     
   3.59048277708182        2.66927566774803        3.72462185289703     
   1.77231985118619       0.815161702895977        1.85802816274368     
   5.77769200368501        1.07621918286718        1.80981219062836     
   1.82642757818038        4.89271257894662        1.85089945611467     
   5.76362880715772        5.15237831144234        1.86491006437473     
   1.82101748922647       0.820391117900653        5.65865379693262     
   5.84051710913100        1.00218024572101        5.66867441025641     
   1.81587918189850        4.89926715307437        5.69700251351495     
   5.82452336929637        5.12637566730923        5.67213708619818     
   2.04140180407602       0.327077714190046        7.62899237003723     
   1.52720374819936        6.80169843878951        2.25967447323796     
   7.91818850188574        1.60485105949801        1.57258914676497     
   5.42186030343977        1.33409641211577        7.63536474973693     
   6.17872979045130        7.28167586574188        1.53338175579489     
   3.66574967980784       0.463257419277660        2.26901755996050     
   1.44342304442841        5.09084472154782        7.70953540089948     
   2.17517140403417        2.93398503936833        1.51712206777963     
   7.75795856312984        4.81430854896106        2.14402933776657     
   5.95655120961176        4.74063531895376        7.62094980287815     
   5.34599418336811        2.93581094510710        2.04434382403221     
   3.87649514913616        5.41114678555852        1.55216583537253     
   1.51628728085666        1.20618307007762        3.75183693875664     
   1.49498045927650        6.73304192500097        5.35410123577407     
  2.134664594101208E-003  0.982503247896183        6.02249889665079     
   6.19710045051401       0.869742549152971        3.70554636290274     
   6.26659905821952        7.27846616308820        6.09703976756478     
   3.68165596797063       0.482546450524955        5.35767015099404     
   2.24777472383835        4.63807864823280        3.72212127421331     
   2.18005700126700        2.94732119085430        6.04711541074215     
   7.68302912716132        4.76754622088907        5.48411833938652     
   5.57595327132207        5.48264852942393        3.78484866314751     
   5.53085462084242        2.91311276807081        5.41426304886567     
   3.94751569521899        5.38158575861857        5.94911195985295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.314693025524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.065698145293530E-002 -0.263452903306006       9.094928633049501E-002
  0.324725363671830      -0.359374713272658       0.219135284043371     
 -0.230734667284673       0.114524925102680      -0.270668714399348     
 -0.920547671020462       0.105834028605458       0.394731085710542     
  0.244438787627461       0.446163603190711       0.194676751375752     
   1.01527164529449      -0.275324227564018      -0.159475288307236     
 -0.117836628792524       1.146855485421711E-002 -9.544621081978821E-002
  0.397383324840853      -0.229894272819283       0.103756255919745     
  0.634659114248081       1.425246256151185E-002 -0.307799248130160     
  7.527136501330146E-002 -0.537210034978442       0.250066202057653     
  0.400018029048654      -0.498544312505182       0.151272291026600     
  0.354299862463187      -0.162060597029826      -0.349241721660449     
  0.195424007624776      -0.115522152053276       0.568957109609735     
 -0.124389963230421       0.285967675749023       0.165813818538091     
  0.172749380419324      -0.884156519245159       0.250886329364005     
 -0.347350021227392      -0.196491659579395       0.717730461359175     
  0.171144059287716       0.219370122650489      -0.309254801797720     
 -0.626457340429214       2.508821534122033E-002 -0.394584073868965     
 -1.259462082416211E-002 -0.483920142740168       7.385373626411611E-002
 -8.115172396042996E-003 -0.828004485251174      -0.677991442601061     
  0.149039187267951       0.560694452916295       0.191066654077356     
 -0.144003973936008       0.708038474648018      -0.762838765608206     
 -0.121148912965415       0.349013412577984       -1.26020620147303     
  5.671165014343954E-002  0.353122072471096       0.195350329965679     
 -0.648970049889956       0.219860150294269       0.448926302944077     
  0.398037537430430       2.037309472665675E-002 -6.163088694785093E-002
  0.215296606314525       0.144090780267252       0.750660653611532     
  0.160274291906342      -2.588240776789538E-002 -3.344538640838585E-002
  2.019081004931924E-002 -5.519954438361637E-003  0.302698450618179     
 -0.407782710098778       0.272637432611789       0.168341462026492     
 -0.834118677898875       0.338518541834043      -0.166280655988361     
  0.286704622811848      -0.378262557694132       0.553015436291952     
 -0.346606254454786       0.329273477092187      -0.546833597437467     
  0.219045877883575       0.356284314432401       0.198318035457334     
 -0.445333351070440      -0.230009765210155       0.488152597242276     
 -0.318006833560186       0.362543778786380      -0.553163711077432     
  0.630912431583484       0.324556380304228      -0.408984068389801     
  0.286843767143492       6.481573042234787E-002 -2.937054925173362E-003
 -0.302694767374119      -0.220089451847280      -0.402998674015647     
 -0.399486034717976       6.862799342698463E-002  0.271593032423358     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.1318646280495       -15.9804787925220        11.2936901273363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53922197904295       -3.69990699853022       -6.75125548484190     
**************************************************
     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
--------------------------------------------------
  2.287617106127035E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99812680292367       0.431927068106790       7.906208642258307E-002
  3.032882930938240E-002   8.17737740602870       4.773576257787573E-002
 -2.292240122266855E-002 -2.367124116674378E-002   7.68397559909078     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.743196440041044E-002   7.13305208014245        7.59364746539819     
   4.08475297558333        7.25196101267616        7.62905244959085     
  5.596021434343055E-002   2.96120174271329        7.61603471394962     
   7.67457474197330        6.97331624954990        3.75045713647677     
   3.97419659838924        3.22093103278479        7.57396430504093     
   3.45638344656844        6.83896841640464        3.81945256371710     
   7.52529228348816        3.00076657234099        3.80212083675873     
   3.58713846231502        2.66782165512559        3.72054505486826     
   1.77532446790532       0.818473900306638        1.86003936358917     
   5.76430382846392        1.07463714729750        1.80992322507841     
   1.82958358931951        4.90462359961795        1.85276941241291     
   5.77028688946599        5.15965528511722        1.86047462477491     
   1.81138022701479       0.825126006412437        5.65855137792805     
   5.84260408955976       0.989433863504743        5.66090201493312     
   1.81683863222703        4.89266847186299        5.69349765383418     
   5.81570137115108        5.12192862001197        5.67039888874810     
   2.03844309284146       0.332940304186310        7.64652954626125     
   1.53237792154257        6.85057152606022        2.27795745761105     
   7.92144944811952        1.58023448406022        1.57924983278940     
   5.41584980407774        1.33600270524710        7.62862388035813     
   6.17609132607488        7.29096850470563        1.51988373467980     
   3.68152178325004       0.461009619917138        2.24941256148866     
   1.43656470083925        5.07405756698353        7.69454894226834     
   2.16760342322371        2.93439707318080        1.51290695297922     
   7.76120836275973        4.82128587737644        2.13303200258059     
   5.95525430615721        4.70786399083524        7.60851931968632     
   5.35155011090740        2.91956465121518        2.06708926799624     
   3.85642664736607        5.40690887991313        1.55117374790903     
   1.49239732003911        1.22650272680282        3.71998683298502     
   1.49464018175618        6.71616444629795        5.34791800713383     
 -1.286982719078976E-002  0.983508978887860        6.01784249828083     
   6.20547005293840       0.875506028117347        3.69637834345914     
   6.26631216106403        7.30430851254796        6.10463733195506     
   3.69398712765039       0.459927516663323        5.36739136004995     
   2.25376854517027        4.64119632933410        3.73206249933763     
   2.17981827596858        2.93593416525076        6.05366942804749     
   7.66893753584989        4.76761716754747        5.49581882922235     
   5.57622473458061        5.49956973600476        3.78365649796225     
   5.55420995362354        2.88750290923589        5.41212258339344     
   3.94985601493522        5.39494818853888        5.94104657806208     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.241791683009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.528099045736833E-002 -0.156529965416294       0.111068831385852     
  0.292561026338374      -0.217665994585088       0.132619964361299     
 -0.282294014808161      -2.498736475869685E-002 -0.239448734272713     
 -0.886184982715219       0.201692253672988       0.442000263644496     
  0.350098908225653       0.369632958972583       0.281483091805656     
   1.03855849810915      -0.195592964888248      -0.235534452876521     
 -0.258136132778335      -4.256610083323918E-002 -0.135842648818911     
  0.468320561351146      -0.267307271789207       0.103650664161534     
  0.551523096603883      -6.327102688356165E-002 -0.475612714503615     
  0.212700488271264      -0.573957242765364       0.201047101869519     
  0.364594131283172      -0.471777254774175       4.734798052228661E-002
  0.171955554691609      -0.218360604300342      -0.375065485247333     
  0.314862946150287      -0.169087467323857       0.522167083071135     
 -0.159500454225995       0.464071664714176       0.237823829668830     
  0.115360449154568      -0.864166763836628       0.281508400907831     
 -0.234456494699330      -0.194263526093305       0.690184073928251     
  0.146887091077023       0.165414490361166      -0.537029773018643     
 -0.621359418851272      -0.355340288125311      -0.510168370432465     
 -8.534915327951460E-002 -0.331170120180869      -5.471855263328153E-002
 -1.868472854218032E-002 -0.796685479267862      -0.577075534146694     
  0.125342255492596       0.423653582655780       0.219431283690946     
 -0.228334806381959       0.700707302447141      -0.554287500049398     
 -6.380383035496971E-002  0.475211864458216       -1.08798120120502     
  9.073407721957205E-002  0.354275718209877       0.271927715329217     
 -0.608135565652481       0.302642662329150       0.495566277424491     
  0.302992128391527       0.172977530871037       0.115435745145356     
  0.132841050626934       0.347943621055331       0.620537723339647     
  0.336277742544809      -6.598550624431326E-002 -2.150002918293169E-002
  0.319481595916469      -8.533311254406492E-002  0.786688377982399     
 -0.464919913985539       0.443093499843925       0.203541204088906     
 -0.605466868046725       0.273223222671285      -0.204554975336941     
  0.269953032109748      -0.533080249568389       0.644953247176671     
 -0.316442545039925       5.661053876402011E-002 -0.585962490378769     
 -7.380775800002157E-002  0.504129787218759       0.138569050144189     
 -0.498997152951708      -0.256382222711924       0.386388550708233     
 -0.328862511777204       0.373436579530152      -0.671562474826619     
  0.748970752523742       0.316889645517005      -0.490405075633815     
  0.311479879638047       1.524720105273312E-002 -5.350177301945984E-002
 -0.516402373214152      -3.753302519559613E-002 -0.462600794676823     
 -0.446892617465865      -2.981293445075565E-002  0.332361300935971     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.3241288312831       -14.0370737918022        11.6535186001091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.94423237413254       -3.14190541888225       -7.08916540642110     
**************************************************
     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
--------------------------------------------------
  2.287617106127035E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99790534009591       0.428374951033968       8.131272875267458E-002
  3.035451978094478E-002   8.18144673457964       4.419321262761067E-002
 -2.291795723995677E-002 -2.366665200588396E-002   7.68248590111397     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.135257393234801E-002   7.13021841492219        7.59093465467816     
   4.08017736511168        7.25110253143736        7.63928244063792     
  5.470299267742353E-002   2.96123178550662        7.61520533868791     
   7.66802433441785        6.97760341949476        3.74615044560843     
   3.96720843770350        3.21688103900421        7.56902488951711     
   3.45714223833880        6.83928234769480        3.82774397379518     
   7.52722498503578        3.00506005653878        3.80397191729174     
   3.58443118161497        2.66513805312690        3.71744137129766     
   1.78184420362669       0.822263440174879        1.86012422633535     
   5.75323536000182        1.06931213311338        1.81135268672430     
   1.83393360484432        4.91462964007699        1.85369484288344     
   5.77786633080689        5.16469427539062        1.85443476672579     
   1.80238482872004       0.829142771509269        5.66052153614852     
   5.84414630892307       0.978007251073414        5.65356519222700     
   1.81768173157458        4.88309304125281        5.69181880770958     
   5.80591868109990        5.11591500502393        5.67343983957072     
   2.03805904929663       0.339888974327037        7.66187727478830     
   1.52803802580936        6.89488382508026        2.28739358407904     
   7.92396817810898        1.55169534663801        1.58478150703620     
   5.40797848814666        1.32677444635317        7.61677387289421     
   6.17619492480305        7.30473577132833        1.51097022015748     
   3.69466815140928       0.468770200063409        2.22089340663289     
   1.42623399347826        5.06320433305486        7.66633646420853     
   2.16344053885239        2.93737877255455        1.51324423350267     
   7.75557924584103        4.83133785911185        2.12873838299904     
   5.95973372415707        4.67868669976549        7.59940794593932     
   5.36050356374717        2.90830489064442        2.09986574790841     
   3.84025422514939        5.40327245634161        1.54837545157511     
   1.47289203323222        1.24624185533378        3.69307520925473     
   1.48714047809678        6.70875683867925        5.34482349317185     
   7.96238233091607        1.41560165809463        6.09234898315774     
   6.21801668335224       0.870816687592030        3.69373135685214     
   6.26301377655923        7.32942028673252        6.10629138614764     
   3.70149421240887       0.441520926541766        5.38018124452601     
   2.25507943100889        4.63831673766846        3.74623709953782     
   2.17776759904255        2.93088078712704        6.05070155326864     
   7.66409861264927        4.76981809274965        5.50066116761790     
   5.58181541003498        5.51491916686996        3.78081048567867     
   5.57011957136852        2.85958223138995        5.40221846236181     
   3.94738696928548        5.40931386738221        5.93916530450102     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.220999005047     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.139793879691650      -4.130162965691708E-002  7.974352179874153E-002
  0.256888483473821      -6.027650762102922E-002  2.302137989546216E-002
 -0.300865806887122      -0.158406074478564      -0.226059705963503     
 -0.830941220795709       0.270750465628480       0.521313333219281     
  0.432242864730816       0.250883490826892       0.350230645501100     
  0.985257401720326      -0.111626961135310      -0.302769068261399     
 -0.386088499102766      -7.767542209844375E-002 -0.158274536208265     
  0.508694800287313      -0.275962823494825       0.128432768953382     
  0.376431904988659      -0.115258402375629      -0.611371250502935     
  0.358392547395060      -0.533852691993253       0.167872854720906     
  0.257589793966645      -0.434440984409352      -9.835185294051592E-002
  2.073612226187410E-002 -0.260737481627495      -0.318950875581281     
  0.300392764945353      -0.229630927381024       0.480759289040757     
 -0.175067404227251       0.593100388464412       0.293007508357833     
 -1.164305807575464E-003 -0.685048575235704       0.240494843415439     
 -1.961088621803946E-002 -0.161746319564097       0.540595156466801     
  9.924898339998901E-002  0.135090054941219      -0.712453899867643     
 -0.491477793174004      -0.631173150101194      -0.559564545456375     
 -0.129183662286141      -0.151025616060715      -0.182453132767758     
 -4.866160625129216E-002 -0.654288207325183      -0.384122773480684     
  6.152849547075866E-002  0.240509315279014       0.230013539253002     
 -0.276602421602525       0.594342270940395      -0.270488238580206     
  1.377637049668782E-002  0.511424473807509      -0.791145481654937     
  9.110869808368849E-002  0.304827463839576       0.274749239481168     
 -0.507359025674896       0.339096752397008       0.452188906990596     
  0.173809720274661       0.283295356870855       0.250645637969576     
  8.055453781258827E-002  0.452764752177539       0.391095515611046     
  0.500175667495134      -8.754724110547422E-002 -3.443468938477987E-003
  0.589032948468896      -0.163642374062284        1.11926221740036     
 -0.422388284314387       0.476011476161492       0.203889849161045     
 -0.309066076785991       0.228662414495930      -0.208054117510541     
  0.204467875236621      -0.632430055919004       0.646980651697553     
 -0.276419807853328      -0.276264775915435      -0.566706531987448     
 -0.260360016542454       0.592172076660229       3.087466011709338E-002
 -0.501908640452227      -0.196715075313418       0.294059537903876     
 -0.294133061787970       0.334640976927956      -0.674553631164895     
  0.671244427728027       0.289027049839555      -0.506819720355759     
  0.242170158769525      -2.595095100499615E-002 -5.086517675189270E-002
 -0.704217956341302       0.214151515540725      -0.455229452601087     
 -0.406303480708806      -0.136313403024739       0.355609091128021     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.3481818947344       -12.8145511812057        11.1217922616345     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.38548947997954       -2.44931641271724       -7.43944804933767     
**************************************************
     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
--------------------------------------------------
  2.290934755348080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01569026854670       0.381099972592592       9.135797153164049E-002
  3.049536244075390E-002   8.20641054579423       2.810052142091485E-002
 -2.297737617182086E-002 -2.372801206377853E-002   7.70240412949510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.98980985212980        7.48767801691707        7.67820247347209     
   4.04313793448400        7.23974391156951        7.76551427151929     
  3.336780277861361E-002   2.92798673015161        7.63412272969932     
   7.57091663996273        7.02091021230359        3.80978846729729     
   3.94981628237563        3.14478741252809        7.58301392617214     
   3.52202606929861        6.82061224801103        3.93791021494642     
   7.52894250496613        3.02752199238278        3.80337294137670     
   3.60180852679280        2.62531642939938        3.72717223421302     
   1.80128562629815       0.853940572044215        1.78304846961139     
   5.81796143433258        1.01116579768819        1.87347606454363     
   1.83211619566061        4.93738968878401        1.80796151385459     
   5.82285912922663        5.13719230874640        1.86349923131781     
   1.74554039963861       0.813770719338939        5.69543628147194     
   5.78015658412179       0.977468470259624        5.68799387078839     
   1.72264699065871        4.87771452004222        5.65022023936685     
   5.79017483884237        5.06868075978921        5.73257122451824     
   1.99790617593359       0.427424144586729        7.52646612567469     
   1.60496587932325        6.76899204281091        2.02422506105642     
   7.94224859398086        1.43038308325048        1.53237381181372     
   5.36008693941810        1.21278756605549        7.59240579895593     
   6.07476601119338        7.24847484544139        1.56686190287393     
   3.72300248595935       0.630734963498392        2.12650663380253     
   1.38256585237474        5.13228504007099        7.61345320351950     
   2.14370611595729        3.04809299176640        1.47378367882375     
   7.71379439411697        4.95295984694232        2.15051535111470     
   6.02354520938729        4.58617788220980        7.62899166451770     
   5.64807100261848        2.86509615988546        2.21758263649226     
   3.95474587803953        5.34613709196459        1.58833350858229     
   1.58811755147134        1.16022638387092        3.80038943291074     
   1.41471008032703        6.80339226257042        5.37020372258587     
   7.88910018526124        1.58490926816517        6.03519096859195     
   6.15709946072073       0.743144627830718        3.80801121301466     
   6.12463838296751        7.19968280917956        6.03713493833176     
   3.62199551601959       0.511283278587203        5.36063510904864     
   2.12113771798681        4.70745587504798        3.72462963150219     
   2.13641312410484        2.95488299010123        6.00115933479529     
   7.62998423829163        4.77662815004947        5.38559969852121     
   5.48213554988224        5.50373278373384        3.81722590110113     
   5.29917764717705        2.94444418929754        5.31274424588045     
   3.87083489305330        5.30834437854822        6.09537965490236     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.221221530250     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.212745098278978      -7.869601720614428E-002  9.898218030932892E-003
 -0.188093066288928      -0.285885602630832      -0.519094070264725     
  8.401366834697067E-002  0.303001403062465      -0.366946204127518     
  0.425730526641528      -0.579201455130205      -2.239757179042952E-002
  6.812087311267738E-002  0.610111198794440      -0.178782555578537     
 -0.164483327684782       0.176792234833933      -0.756265337734910     
  0.225693992666757      -0.496538116843927       0.169692287885482     
 -0.227985110147363       0.352901737412346       0.193202039343203     
  0.370085355601465      -0.373726268685350       0.383171922680194     
 -7.700967317071446E-002 -0.323575790243545      -0.277105368565716     
  0.106453795521700      -0.227382283586431      -0.127754303897179     
 -0.281134805644554      -0.238629576243100      -6.397043984690204E-002
  0.234498733342076       0.336408024680969      -0.738593385197070     
 -0.367463446572335       0.168008550200403       0.328705347663633     
  0.420479186682290      -0.248160006103787       0.468006436495392     
 -0.966657308637993       2.363334042083129E-002  0.214990490198757     
  8.288107291776611E-002 -0.152313568202144        1.01904465070386     
 -0.601624305069750        1.19123296767145       0.513546803083917     
 -0.189032059842504      -0.337016192514169       0.310096617602067     
  0.304184069816642      -0.230911766457875       0.267156230867944     
  0.526217338860557       0.581332066591840      -1.131383399839051E-002
 -0.329724744824199      -9.879462488583485E-002 -4.409690354786002E-002
 -0.249898720092640      -8.407240071035686E-003 -0.621294560044033     
 -0.142180426772043      -0.525287612338610       0.266550809053853     
 -0.125847101997556      -0.218722142924481       0.459570242387578     
  6.153960369965615E-002  0.213146532384408       0.167954670469689     
 -0.511881305636587       0.437384709034068      -0.167252058244466     
 -0.157251822545849      -0.161073703680600      -0.243395058064851     
 -0.641708845910046       0.187912411462402       -1.05907879574623     
 -0.425646107784548      -0.106221184011138       3.868357977132820E-003
 -0.292375600606813      -0.487732151621968       5.547236775935726E-002
  0.257170047423707      -5.611920719373915E-002 -0.266996065012621     
  0.269963064108854       0.627366659739780       4.476952428394660E-002
  0.300936858275738      -5.150245931274404E-002  0.203828891512802     
  0.182889660563219      -0.411105231874468       0.413735913529404     
 -0.235621268896108       0.488232382554795      -0.216695747540664     
  0.445461040354025       0.233296163210303       7.131722023280704E-002
  0.667491620558198      -7.693126996622288E-002 -3.808586069169138E-002
  0.712779537886856      -0.601329618135558       0.327316740754040     
  0.246721513856619       0.441467774633251      -0.187441362814126     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.61470018964031       -33.0317699136837       -9.10549600349559     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.27374372060450        3.11735526212983       -1.55245898754609     
**************************************************
     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
--------------------------------------------------
  2.290934755348080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01697661554804       0.374699627734288       9.033187677443878E-002
  3.048691306412809E-002   8.20420828238587       2.818238293114115E-002
 -2.298135266114347E-002 -2.373211845895074E-002   7.70373711580044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99053645891809        7.47581789572431        7.67486239468920     
   4.03963378856983        7.23381849235406        7.76990102539785     
  3.525519244124031E-002   2.92446813842021        7.63258978370045     
   7.56428245757929        7.01596396441439        3.81855969856532     
   3.94920283015473        3.13547320027590        7.58601983032910     
   3.52785040655894        6.81682651604636        3.94259090460075     
   7.52910945393513        3.02182936398671        3.80114314030392     
   3.60253850507641        2.62131413235156        3.72958649718238     
   1.79320116683439       0.850821422166989        1.78106832920777     
   5.83241961370389        1.00478308025613        1.87554780758620     
   1.82899451852285        4.92664029948096        1.79498580735543     
   5.82350529415895        5.12656135503713        1.87421319722813     
   1.74577157033759       0.814164392723430        5.67733806988997     
   5.76300230995684       0.982477271761235        5.69938749896396     
   1.71041322519910        4.89039176065002        5.64822301448199     
   5.78278455920954        5.07115167224360        5.73052395546148     
   1.99209644707191       0.421708403744941        7.54392239903912     
   1.62475786027689        6.76177893988238        2.01177912305395     
   7.94722754047941        1.42065401522119        1.54477245545813     
   5.36796614140699        1.22142099490856        7.60218905875360     
   6.06626282818001        7.23598066935808        1.56325013249866     
   3.71448910580844       0.616031653859527        2.14214986013778     
   1.37741764435613        5.13210456314119        7.62108150903306     
   2.12315860789140        3.06451012231968        1.46360697898121     
   7.70316972013568        4.92651107533821        2.16619376720605     
   6.02232607460027        4.58288327557920        7.62840226907255     
   5.67397063172345        2.86808877592189        2.19830413128927     
   3.95314369172627        5.33233106050658        1.58762936396455     
   1.54530016405231        1.14492871437104        3.76749581559832     
   1.40993398891989        6.79586608848153        5.37756808834869     
   7.88350989784795        1.58447481039175        6.03737155595413     
   6.13648142131471       0.762635254793506        3.80638687308931     
   6.11876616905382        7.20525450112641        6.04845711891303     
   3.63716633814488       0.509070917033487        5.35348248507666     
   2.12944373377727        4.72018348396410        3.70459951488966     
   2.12910798739497        2.96735218422375        6.02210805397898     
   7.62370457375132        4.75753652401786        5.37966166592745     
   5.47596528494480        5.48176638578576        3.81709483870588     
   5.30764545384744        2.93761656809813        5.34166376031699     
   3.87642560045301        5.29244605004599        6.09411551014565     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.207227101630     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.192335168977976      -2.292326890686434E-002  0.142599411284134     
 -0.192918473850275      -0.346041495604180      -0.345079376294550     
 -5.795648220956701E-002  0.313483683914866      -0.312572010678421     
  0.408117435690981      -0.502190237576034      -0.158780397494311     
  0.127773389044505       0.726689868421933      -0.100351867624254     
 -0.191241094451180       9.197362264954091E-002 -0.986812028511307     
  0.197830746978645      -0.536085917586104       0.125140625375486     
 -0.121820441711424       0.352313563244852       0.122499999696220     
  0.461759369534267      -0.474052711652868       0.413816123860902     
 -0.200811634912611      -0.212353284234950      -0.344348555148469     
  0.128206034725220       0.103250138512671       4.543221566386743E-002
 -0.387602837257686      -0.309917792853823      -0.291216395775052     
  6.916018840906046E-002  0.328218660791993      -0.356718049816129     
 -0.175562479558812       0.179162622024982       0.213585157176454     
  0.513015088142484      -0.534213334305342       0.466539621297506     
 -0.830969345889411      -0.169291319821258       0.379862572234224     
  0.112710606114127      -5.117720429602206E-002  0.507820152843892     
 -0.735277951597787        1.20514620295054       0.562706048907766     
 -0.288560338485407      -0.367647286439281       0.169671425193498     
  0.251115566253847      -0.354140213534616       0.239104479673180     
  0.606775658845460       0.584331423834613       6.806076294794877E-002
 -0.317852050452315       3.931043715923364E-002 -6.960627743620210E-002
 -0.310730330679187       4.633710957272782E-002 -0.875416547274003     
  7.323311120564484E-003 -0.857779926850377       0.304994980629197     
  6.615457571607144E-003 -3.689437961926770E-002  0.421438553027308     
  9.757792372590753E-002  0.273121881616537       0.139120534698760     
 -0.713035747742202       0.393051426321161      -4.650368023834512E-002
 -7.514846960609398E-002 -0.152387051339003      -0.266694546262818     
 -0.310678490830232       0.232524384230127      -0.594596797104387     
 -0.436220087683394       1.450390639713450E-002 -4.210450163555544E-002
 -0.111255860154673      -0.618190697575992      -1.788732866679635E-002
  0.347947940878436      -0.265059449078948      -0.100891035484150     
  0.283159684968683       0.572113280927049      -7.156793531512001E-002
  2.454938916010568E-003  9.152724119224992E-002  0.229763394421154     
  0.151045878195807      -0.535628817245464       0.776754937778698     
 -0.229534623612054       0.381144441707730      -0.463442416032997     
  0.477988011778412       0.438937368975409       0.130320307122762     
  0.661824160428879       2.344022847323086E-002  5.393336190879814E-002
  0.487167070488566      -0.622716009374981       0.118207158481858     
  0.126597897360729       0.555046706396934      -0.192106068108363     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.64423114943910       -30.6769655253361       -10.0929226696183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.50466259636627        3.55673453678252       -1.14180479494827     
**************************************************
     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
--------------------------------------------------
  2.290934755348080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01816883122022       0.367548272924952       9.004039120733343E-002
  3.047953905803980E-002   8.20213728821828       2.806697020221028E-002
 -2.298416744099024E-002 -2.373502519336623E-002   7.70468067749122     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99182291678043        7.46360533505656        7.67236369157264     
   4.03624997300024        7.22700903030601        7.77331486082553     
  3.720639909827494E-002   2.92155220247367        7.62981094530376     
   7.55816316604118        7.00857121035072        3.82740133656944     
   3.94850385221635        3.12696071092114        7.58932938640344     
   3.53291479349386        6.81332737650453        3.94582369380385     
   7.52919387823555        3.01474893934098        3.80047009656188     
   3.60304477038856        2.61837094505470        3.73219756843404     
   1.78778030071564       0.845949794434778        1.78180756189762     
   5.84645555718246       0.996990084044004        1.87590355369087     
   1.82674002171061        4.91659376866534        1.78251174650405     
   5.82162926901135        5.11367463978839        1.88349264814155     
   1.74574635997729       0.816388027481913        5.65643170000271     
   5.74617007261284       0.987561358413104        5.71172544135856     
   1.70025788791651        4.90040551954327        5.64787112269667     
   5.77134568295011        5.07191648908752        5.72993482156209     
   1.98818971706057       0.411254437484648        7.56496509561001     
   1.63288968220544        6.76981195481234        2.00651767250514     
   7.94702780520470        1.40694733188106        1.56036256166278     
   5.37905282617280        1.22382175298534        7.61584605448130     
   6.06359546691123        7.23201530143035        1.56007681446571     
   3.70148812385570       0.600922238043571        2.15731565695514     
   1.36761697286502        5.13015271854655        7.61811751469109     
   2.10104119185726        3.07116646861710        1.45834860986426     
   7.69204457570070        4.89845530151732        2.18793772356719     
   6.02329190353117        4.58494331871724        7.63162082240438     
   5.69031155415069        2.87775939127585        2.17922919707107     
   3.95391222155312        5.31363903481164        1.58492864586553     
   1.49673337305146        1.13481704169596        3.72654937923939     
   1.39934673150326        6.79185724818872        5.38517414475209     
   7.87545795416927        1.57420085379024        6.03656631834733     
   6.12113366656430       0.777249216179866        3.80378908437440     
   6.11762802730301        7.21710520386914        6.05794381340925     
   3.65054926636207       0.509461259012699        5.34868476964018     
   2.14047099453546        4.72402634153768        3.69351523756452     
   2.11950347209827        2.98444436377732        6.03737423757727     
   7.62532085379935        4.74201450559290        5.37499923715014     
   5.48023672515474        5.45977837136559        3.81859719807247     
   5.32165388098837        2.92410894386134        5.37229995902237     
   3.88346617383695        5.28487419018325        6.09001026437195     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.214251078993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.152532179287383       7.527149232185933E-002  0.245511668171039     
 -0.172658844526874      -0.353485810698926      -0.193548318128606     
 -0.213523438205498       0.265404910207637      -0.247590270882839     
  0.403321221444675      -0.406251919212981      -0.263681092134462     
  0.195426004448110       0.785583798794826      -9.285036565200733E-003
 -0.209772186174519       1.025023156845141E-002  -1.16007932578545     
  0.138169668366493      -0.562278345902882       7.153897232544505E-002
 -1.523346644448889E-002  0.342109253412517       3.441389212698617E-002
  0.411613883802058      -0.573434339822576       0.386334090926740     
 -0.288007623541034      -2.798295497926624E-002 -0.359131251872698     
  8.867957740025720E-002  0.523916661235187       0.244912440255929     
 -0.371471100770670      -0.372706427496208      -0.438123131075025     
 -0.134307840462095       0.276810926516126      -1.694250495693775E-002
  7.201731712616383E-002  0.123844821312612       7.557968027740854E-002
  0.530688667365579      -0.727244060433598       0.425806589798266     
 -0.469323409630695      -0.320007039594414       0.484064441265245     
  0.148048115785415       7.254015446930746E-002 -1.200575072403078E-002
 -0.753160740107367       0.896357635353117       0.564682244688513     
 -0.331911134626099      -0.332148564426076      -2.505184410805196E-002
  0.139676606572409      -0.394348415015680       0.166996003218370     
  0.610177153640502       0.492131858664525       0.143261348015339     
 -0.238401227125198       0.149679613361770      -6.309768700770017E-002
 -0.302755002623950       7.890937293464638E-002 -0.921609742093435     
  0.160717731362522       -1.04366427292100       0.287862625894431     
  0.136200358806842       0.150775320423779       0.309159064422676     
  0.104911739446497       0.308044064592648       7.543417097870489E-002
 -0.874420925184856       0.240415381625036       5.918377526569761E-002
 -8.544539336760144E-002 -0.103651442739926      -0.280744478503991     
  5.971434376930323E-002  0.253141208392352      -4.013685464542024E-003
 -0.358297531348063       0.103227859842913      -0.113445163668515     
  8.224759877967164E-002 -0.670065043648741      -4.947817009760517E-002
  0.355359043500540      -0.392385657154204       7.352129039038537E-002
  0.236111199090053       0.483508027650093      -0.166058336155553     
 -0.254333547409062       0.202486572036748       0.225268650721584     
  0.135977645095824      -0.570018080063035       0.966949471991741     
 -0.173111248372838       0.209204038878293      -0.627017087895353     
  0.370516657293253       0.605522284475556       0.222499450132827     
  0.529963013413215       0.138874169597160       0.109138630076726     
  0.238117825502600      -0.572744959875770      -5.099989194780323E-002
 -2.332983105101569E-002  0.614502335700693      -0.171993951666718     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.86284766889752       -30.2636661089119       -11.2747832807052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.13231901981031        3.60397493995201       -1.00700120454464     
**************************************************
     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
--------------------------------------------------
  2.290934755348080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02203440677588       0.342079890867237       8.222584990833105E-002
  3.045818255571110E-002   8.19456738816049       2.576166646923343E-002
 -2.298519549576016E-002 -2.373608683312094E-002   7.70502529879415     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99499089987241        7.42120453403502        7.65670229089229     
   4.04796688466125        7.22209647555002       6.806373781140515E-002
  4.139289065369031E-002   2.91600459415645        7.61425101748093     
   7.54461469737846        6.97788625455252        3.84175064506999     
   3.94704989921060        3.10710513682318        7.59469840907850     
   3.54664919506622        6.79804906986946        3.93789451096837     
   7.53092845949940        2.98399076755188        3.79048863106800     
   3.60692228461993        2.60921980059759        3.73879595194181     
   1.78050388125009       0.814818519054337        1.78713844565064     
   5.88159617299341       0.974952819832023        1.86224008549012     
   1.82281125762761        4.90626927151790        1.75541963078543     
   5.80597482009771        5.05501250276818        1.88943582098195     
   1.74076284604169       0.832494742045530        5.59230036040209     
   5.70741249698464       0.999915476729288        5.74779148363986     
   1.68405200660428        4.90466835743311        5.65303481739976     
   5.73406156711033        5.06196364539082        5.72873792388057     
   2.00188151904502       0.387304326797275        7.61417319675412     
   1.58886632248569        6.82504023092395        2.04696996211510     
   7.92631360099376        1.34373697322637        1.59155876803883     
   5.41879901874512        1.19664341008726        7.66799766877628     
   6.09611948508128        7.25537520893755        1.56023896604318     
   3.63750880042356       0.574376093136431        2.19257324442800     
   1.31321778623252        5.12758751793075        7.56302748938004     
   2.04907956196825        3.01908360503105        1.46512240347612     
   7.66808703348178        4.84236387502665        2.25367262409720     
   6.03391583639148        4.62169490569172        7.63589025104836     
   5.64315433516419        2.91397593604174        2.13973863170307     
   3.95345078341379        5.23743261454416        1.55388857416603     
   1.37476529462475        1.12527412051926        3.61286247709584     
   1.34642263265181        6.79880984329187        5.39680038901737     
   7.86560719808443        1.48368937682479        6.01260850779381     
   6.11229859281140       0.779723562829340        3.79260457103357     
   6.12301945683012        7.27503028131169        6.06677901671657     
   3.65450828299113       0.534664481680391        5.34862088447394     
   2.18198654398466        4.68730710132267        3.70555200566486     
   2.08923129432085        3.03853180824421        6.03678416250122     
   7.64279839124094        4.74499025483680        5.38195580227884     
   5.53492291718250        5.40911848527168        3.83190454303977     
   5.36811500948755        2.84850272812677        5.45525104940197     
   3.88904099610358        5.31140464738501        6.05181659737214     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.246420551892     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.596926238736010E-002  0.498910566824339       0.284675014743734     
  6.064101298933790E-002 -0.116714543207343      -2.518527079623471E-002
 -0.502278084058377      -2.466471536541462E-002 -0.119047245513731     
  0.435506044679698      -7.893697118362246E-002 -0.393690646838890     
  0.267307018247622       0.612830838901927       0.272151301207750     
 -0.275480062224937      -3.496777672741282E-002  -1.13082310184664     
 -0.107180720280918      -0.441718075139249       7.329851761256849E-002
  0.101257520712592       0.273244127651153      -0.299272736173975     
 -0.194561133914795      -0.551040670559444       5.625384627335762E-002
 -0.429127498512263       0.385412292259596      -2.614566302983171E-002
 -0.140985498658818       0.718743376739821       0.706789388139470     
  0.102316846864438      -0.274005521264203      -0.407260426052312     
 -0.620949178003918      -0.139888750594094       0.594069975993248     
  0.819199996693626      -0.591441322677667      -0.271595161068388     
  0.328016173034901      -0.451710691100385      -4.556452298781580E-002
  0.793852511445133      -0.356795618121639       0.539739687766042     
  0.178128799908362       0.227538920547304      -0.898566660160340     
 -0.346517583630639      -0.387285641731188       0.299444973169587     
 -0.256481296913347       8.840677049484851E-002 -0.639374723421731     
 -0.342690983639267      -9.428664248549633E-002 -0.256481966138862     
  0.194764406748417      -0.134844876832264       0.215159735615256     
  0.368485235063363       9.994607100645356E-002  5.475265274151767E-002
  7.225260168280340E-002 -7.085326995908237E-002 -2.622534161999313E-002
  0.343784907685862      -0.387073474491545       4.595345653072528E-002
  0.349301920205045       0.345784104816235      -0.240963899598256     
  3.984610225439469E-002  0.173613715713373      -2.324424704965246E-002
 -0.778814037832596      -0.329355050266149       0.297251197629674     
 -0.392219475600420       0.214975785894362      -0.235131706351088     
  0.812992891962291       0.318345590735991        1.63291318625451     
  0.187690290761262       4.746269858551758E-002 -0.301340223401295     
  0.337697803544204      -0.235846432518058       6.524947845444314E-002
  5.981828093249854E-002 -0.273026622630177       0.330335287057142     
 -9.633228562103346E-002  4.380898133248698E-002 -0.224386662774654     
 -0.439412804259617       0.195805543224027       3.828868566842139E-002
  9.856682355896171E-002 -0.289462573590966       0.726878210323621     
  6.848227405270198E-002 -0.460710369232506      -0.564763580755283     
 -5.723633598118107E-002  0.422487607912200       0.249630464352292     
 -0.231162662938191       0.342928039394136      -8.944583928933748E-002
 -0.317096109639757       0.224084050737014      -0.337057222264431     
 -0.379000975704798       0.482431762604016       6.483758875318998E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.38984179986843       -32.4762017185036       -10.5800856658834     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.72205318524911        1.03427544704423       -2.19625461468386     
**************************************************
     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
--------------------------------------------------
  2.290934755348080E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02361230191839       0.332222397177553       7.784347825701626E-002
  3.045256445329871E-002   8.19167245487707       2.402222120047190E-002
 -2.298391054889440E-002 -2.373475990899901E-002   7.70459456292752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99575905127114        7.40619299711323        7.64891288240273     
   4.04448735751540        7.21013846340790       6.517836637999015E-002
  4.119215746847540E-002   2.91479320740146        7.60687647600392     
   7.54164625534974        6.96542885964679        3.84235795436837     
   3.94661208051894        3.10223695159636        7.59615892734688     
   3.55063282365200        6.79155999926246        3.92989534115948     
   7.53167861100092        2.97195628482526        3.78505587039604     
   3.60972355026625        2.60718515387629        3.73982293035660     
   1.77771221186959       0.799611744946336        1.78799697136544     
   5.89090556272533       0.969226002366880        1.85640699677402     
   1.82086081298668        4.90909247612544        1.75154834030226     
   5.80006776239166        5.03019222107956        1.88286590667813     
   1.73548571949352       0.837321582042995        5.57563914080542     
   5.70046200159447       0.997702265616522        5.75621478110855     
   1.68232532138188        4.89884052595115        5.65247904638004     
   5.72743706704244        5.05456268908845        5.72965856164889     
   2.01369339525390       0.386713383244572        7.62101617431934     
   1.56291891479410        6.83474947185308        2.07152596063739     
   7.91964029769931        1.31815872937188        1.58797719454784     
   5.42613934625807        1.18013119963546        7.68574564099374     
   6.11240534674732        7.26246415294402        1.56295377586448     
   3.61904706335096       0.576040071834073        2.20383492088695     
   1.29615679221696        5.12440022660993        7.54121603816817     
   2.03952118043576        2.98668503533282        1.46935130358700     
   7.66806817644553        4.83851648861191        2.26634935396766     
   6.04117061991382        4.64013136633138        7.63731034144660     
   5.60011035556920        2.91654010820789        2.13561324166256     
   3.94790283885280        5.21491888909138        1.53379069756586     
   1.35848602878567        1.12817686430091        3.59963434506698     
   1.33037462644615        6.80449755866313        5.39522542942434     
   7.87306142117722        1.44430999906879        6.00150652353067     
   6.11471558235340       0.770399206246777        3.79018276915011     
   6.12107157077571        7.29298957183360        6.05932119356301     
   3.63999391845053       0.549772348513293        5.35078707512632     
   2.19832338317810        4.66352442001810        3.72200549292109     
   2.08253737621067        3.04439874868118        6.01883447971426     
   7.64215933622039        4.76032395807976        5.39064455991594     
   5.55247678734715        5.40142766695473        3.83349711933762     
   5.37591345903296        2.82581237978324        5.47133526454368     
   3.88140024135678        5.33501254765683        6.03607021089916     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.240922285870     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.191046326829925       0.580389761502078       0.216460831704839     
  0.150768554748317       5.578315577825763E-003 -6.653383544096643E-002
 -0.457187414779741      -9.561547087559270E-002 -0.108729769269072     
  0.430597843535640       2.082253029622034E-002 -0.393740262415766     
  0.199513970562132       0.475557915582777       0.304793990182102     
 -0.296862984005005       2.766315838465637E-002 -0.971224416820999     
 -0.138987975255152      -0.371001861076839       0.120002547846157     
  5.473437606324227E-002  0.213177209630817      -0.353933914479737     
 -0.321398065173057      -0.411383871602657       4.440011725385743E-002
 -0.509726770740630       0.365817408024542       0.162086574300642     
 -0.201154528702646       0.425789643283219       0.790802665891645     
  0.249673500208855      -0.102555058213984      -0.253112767087141     
 -0.626483803001410      -0.284438346593772       0.691946674175859     
  0.917723133986131      -0.829233920076094      -0.330275437783238     
  0.284709398713341      -0.208450408965790      -0.223904316148429     
  0.911886275364814      -0.244308096778149       0.456527184837841     
  0.134921814961957       0.184054709542450      -0.917295846115325     
 -0.154273855795563      -0.530863887051035       0.164124209994328     
 -0.208300788963820       0.265855051478373      -0.712666207367991     
 -0.451445999492604       6.574644513382977E-002 -0.456119703793178     
  3.161659830381499E-002 -0.304581740120155       0.187052612540598     
  0.527767437688144      -4.159663439302269E-002  5.553642871499835E-002
  0.193544188471066      -0.146799524277894       0.316506724166730     
  0.303749914422320      -3.973642682190537E-002 -5.606258907423344E-002
  0.319380300735544       0.217469745688090      -0.372298280038487     
  7.743768714815535E-003  6.091212644420851E-002 -4.305998126899763E-002
 -0.537694547252483      -0.416760427190157       0.315868712786081     
 -0.455789335908994       0.297221643401556      -0.173016762538661     
  0.821076154366380       0.336293256505030        1.74463734759535     
  0.360319209838030      -5.068365741410637E-002 -0.317847571555970     
  0.255780708753923       2.148840820496782E-002  0.142896409842369     
 -2.173206732870553E-002 -0.135140234826597       0.294062515780043     
 -0.178164256929374      -0.146903100830026      -0.153576016754983     
 -0.302814177823586       8.927718518524534E-002 -4.534305330322383E-002
  4.317246240257690E-002 -0.104708034498278       0.497095906461340     
  0.100872840671302      -0.606603225007724      -0.375791941664366     
 -0.106169246933813       0.182918389952078       0.164658423650981     
 -0.442505501372180       0.307165354503885      -0.179740885879358     
 -0.349221917067878       0.570004556783471      -0.336471850945574     
 -0.320179894565291       0.360456012031699       0.159459682563096     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.08131653007255       -31.8815616338525       -9.03272103684174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59189163996224      -0.145312158503229       -2.86465471244350     
**************************************************
     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
--------------------------------------------------
  2.294553132172721E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02599452266955       0.224581166408768      -2.915911339797988E-002
  3.002348066260431E-002   8.12813539508630       8.874383165936867E-002
 -2.298198676524958E-002 -2.373277327893986E-002   7.70394967833188     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.78488547795403        7.19776016011339        7.73066644203000     
   3.78661992268666        7.15972929782700        7.50183703126315     
   7.87254412079582        3.11879050437631        7.67569544258698     
   7.50323057095102        6.79160686531304        3.78320242605589     
   3.72494648208606        3.12553242053522        7.67734808193758     
   3.40281158942355        6.72695890081737        3.78464848210720     
   7.39374296553294        2.82409502489926        3.75788762063183     
   3.37555339801747        2.55443771710023        3.82080533971146     
   1.57187079097541       0.768856262651874        1.90223984578418     
   5.55721564914439       0.900613853476210        1.85284818510051     
   1.66877696884451        4.89915113546759        1.93418595111869     
   5.58913482945986        4.92143916142237        1.87590344194957     
   1.58790789006088       0.735858661729039        5.75662812608152     
   5.66259974866256       0.841526984265408        5.69598829829549     
   1.64630703491574        4.84097489406457        5.76544177707240     
   5.70794375138743        4.92396086199368        5.74040136446970     
   1.85941946173306       0.415716001206066        7.62253082905710     
   1.36653270003408        6.75583966714684        2.34942726441056     
   7.73055502893074        1.27286119812113        1.51171906319565     
   4.97755187661304        1.14391258816462        7.64170643930862     
   5.83606079224071        7.13519119937981        1.62434477341922     
   3.41769533832451       0.534988703575678        2.31395550082451     
   1.25467007717278        5.09329537118634        7.67590993197430     
   1.92117855651329        2.94261652314227        1.54820084497159     
   7.57130471526429        4.73675466025108        2.19363367909674     
   5.89963441066630        4.53747191012477        7.70167543239317     
   5.35103553821401        2.82341532021769        2.22301686164071     
   3.73709214453950        5.28263123559424        1.54281190326952     
   1.31396305470326        1.23820958204669        3.83045981103127     
   1.38555590980657        6.73132797638309        5.50705620275364     
   7.66466121353608        1.07551310151675        6.08207381959704     
   5.96779859035465       0.686930508935976        3.73937216392764     
   5.99189260189470        7.13308081882113        6.13853201084450     
   3.49998355429794       0.469978390127921        5.35912844804303     
   2.02592310595024        4.65410107951920        3.83961635882759     
   1.97408248480748        2.86400309865743        6.08000869098422     
   7.60247405969592        4.62434527741377        5.41408494193844     
   5.38685987414677        5.36171077194643        3.81055069870203     
   5.43270989672169        2.71263837938411        5.42273795833233     
   3.76185174811345        5.26707816630012        6.07363885011641     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.238961432129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.235494913584997       0.340535853869974      -0.146638382431927     
  0.485913919684348      -0.624885008031689        1.19797979042526     
  2.357174541658592E-002  5.466802817077867E-003 -0.287342072503888     
 -0.573071757190090       8.502761561909895E-002  0.472227660487485     
  0.424233491822289       0.180442317882004      -0.125248635773237     
  0.622485226955805       0.131338064672363       0.381324052656243     
 -0.544137232155910      -5.307210733324576E-002  0.109253913640886     
  0.843958577748486       0.126652375920562       0.221270482469329     
  0.230180763579517       0.163673806204413      -0.213408969539983     
 -0.151943022869014      -8.001979934609230E-002 -0.212720914988465     
 -0.141528950860998      -0.900156385602443      -0.477938700240864     
  0.529945352565983       0.591804068444717       0.280810430914516     
 -0.372977918735263       8.365172027087332E-002 -0.513632579815138     
 -0.310786277662855       0.831103464038101       0.110866394293187     
  0.115417948434720      -0.185745804926897      -3.218812819389753E-002
 -0.861107066579679       4.784298389213620E-003  0.135445386149705     
 -0.368364884831204      -0.128439491099945       0.717972825720049     
 -0.443896631933567       0.352127856085104      -0.620591593845334     
 -9.676263209088246E-002 -0.189301718321026       1.757647828711845E-002
  0.778284216961173      -0.230596843758377       0.163353120543593     
  0.647178175318171       0.119507107023626      -0.206500236140746     
  0.171067873671646       0.367815526686306      -0.451017177352632     
 -5.791928958644457E-002 -8.781245783335906E-002  0.408253202565813     
 -7.758241004224163E-002  0.331546223583204       0.414232768937235     
 -0.332501246638973       4.764878943065402E-002 -1.498574775693464E-002
  0.236693365328767      -5.779079682071181E-002 -0.570472093946340     
 -0.391449177891063      -6.266709396306269E-002 -0.153806946755437     
 -0.243889741648179      -0.298911797767052       7.027550810848428E-002
 -0.226281545877579      -0.340786180258765       1.084355691441599E-002
 -0.359011595022037       0.110581651442516      -0.164525847198236     
  0.629500973347430       0.631540249983064       3.242406803882864E-002
  0.502235669059228      -0.634115793652613       0.176323085831044     
 -4.146597901442865E-002 -0.692210747417138      -0.225091396671824     
 -9.522504058599471E-002  6.280895282283805E-002 -9.448700579865428E-002
  6.738516980185728E-002 -0.628045316794063      -3.631018726837560E-002
 -0.335813230036676       0.554478193774105      -0.242932476974697     
 -0.272356936354214       0.291559227355994       4.932874083658471E-002
  0.426489791869083      -0.209002784676587       0.274052592610877     
 -0.409015825541626       0.588740685471181      -0.148091200401601     
  0.313929422694636      -0.609741618015737      -0.327777953067374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.08223679731557       -12.1787077914184       0.257270121967888     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.69230117575151       -6.58105566046612        4.86731925262824     
**************************************************
     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
--------------------------------------------------
  2.294553132172721E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02790182848817       0.228789226888898      -2.744037974955755E-002
  3.001330081588057E-002   8.12325622732634       8.605140387970205E-002
 -2.296804329648233E-002 -2.371837429827968E-002   7.69927559236947     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79049776064738        7.19725413686869        7.73138818882708     
   3.78626478415520        7.16222565232697        7.49513594271208     
   7.87429760682795        3.11547974105450        7.66792968431015     
   7.50664520273898        6.78983848935375        3.78275993512781     
   3.71409639346497        3.11358306903942        7.67650660061552     
   3.40289026589616        6.72772991712446        3.78541885514318     
   7.39936026021157        2.82276444139269        3.74987706155734     
   3.37195638652073        2.56074545202938        3.81610157324042     
   1.58908309617875       0.770618344084899        1.90950596657359     
   5.55926484179380       0.889841605433002        1.84959542262097     
   1.66848787035145        4.89282030974044        1.92460995505090     
   5.58761885574397        4.92910736869039        1.88030721031191     
   1.58120850787167       0.749697973476274        5.75464084985150     
   5.66468940200354       0.841083611626661        5.69865946578264     
   1.63783915539877        4.84117873852601        5.75770121719867     
   5.70237548114984        4.92505682268097        5.72966191639206     
   1.86337296972387       0.416746957635790        7.60657053310438     
   1.37603003104085        6.75488351471122        2.32422842773004     
   7.72312206485396        1.26259925757100        1.52084692863924     
   4.96784468224295        1.14353632110777        7.62015031987501     
   5.85205480037715        7.10808898825304        1.63682823308778     
   3.41140893334393       0.574171301457257        2.28615519998229     
   1.26601117671070        5.10780471625358        7.67729057341407     
   1.94419731089869        2.95147885576874        1.51824365747033     
   7.56949372753920        4.75386808669753        2.17836768136852     
   5.88418672250229        4.52641556268147        7.72340736579022     
   5.33887218785036        2.83749661583757        2.21641299987102     
   3.74192826736674        5.27195292970856        1.51425270553270     
   1.30463496068510        1.22402475360015        3.84272512502338     
   1.35452398015781        6.73838481743437        5.51588560765272     
   7.66470029387257        1.09780565353141        6.06411428072054     
   5.97151645790732       0.663530136740843        3.75941494691747     
   5.99528035324966        7.13408793068894        6.13311431938486     
   3.48866232201731       0.474220373309184        5.35010650098120     
   2.03530340128595        4.65019577025100        3.84478108203161     
   1.95826565387493        2.86533978528602        6.07717909084553     
   7.59102758764388        4.64471641986283        5.43228830491174     
   5.40044608816793        5.35949518883035        3.80432342675774     
   5.41987101051486        2.73176147765189        5.42167213765414     
   3.73887769028353        5.24825031490637        6.06733060341896     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.253953190288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.185264620344235       0.298215841909455      -0.205059115753532     
  0.408380502140242      -0.813967177062578        1.10475490205343     
 -9.649779229674209E-002  9.430251520309171E-002 -0.276011003822101     
 -0.546392066980073       0.140403925876370       0.471322618149683     
  0.639570368819559       0.366955749813077      -0.268712795595555     
  0.590764441875570       0.125759081993807       0.310026687969037     
 -0.749236425353249      -1.713692624236414E-002  0.207472464836093     
  0.976784509571191       0.175890359757469       0.339073146582834     
 -0.331299666192819       0.146298289521898      -0.428275381247367     
 -9.951065474375620E-002  9.733132492763312E-002 -7.371464760984679E-002
 -6.478019938739328E-002 -0.736198799854224      -0.472167412072860     
  0.517553441927898       0.482097743159515       0.106879218287011     
 -0.354270455359064      -2.513340097729272E-002 -0.509648334572370     
 -0.380841393346585        1.07146722429445       6.036598099155150E-002
  0.117413810302766      -0.116527550533554       0.191871457498838     
 -0.971202345713785      -0.108581500235049       0.409644281463393     
 -0.429519553700421      -6.191492076167476E-002  0.875587170795589     
 -0.368497115817687       0.326558348008879      -0.439266921722242     
  5.659002499917425E-002 -9.514111259764234E-002  6.006178825307835E-003
  0.928359724084202      -0.381988437440304       0.284980749909335     
  0.478384882666855       0.316054874094409      -0.251864505605178     
  0.503577041156577       5.668249455551331E-002 -0.217758591224778     
 -0.125317375801611      -0.178821143842931       0.300384984516727     
 -0.403723323128759       0.228514661479878       0.705920598086862     
 -0.201258298880105      -0.112989098548936       0.132358778083931     
  0.349425163211465      -4.622171901936018E-002 -0.865278576553477     
 -0.264689050502769      -0.301657689448274      -3.474226888597667E-002
 -0.294086122485709      -0.153555067213075       0.314029124910063     
 -0.153265363661352      -0.231670766809151      -0.261695914926401     
 -0.206274265798480       8.473270091173385E-003 -0.284565792506653     
  0.621966020250519       0.645788204997442       0.168636761332094     
  0.404654162620304      -0.436090890031697      -9.971031960651473E-002
 -8.915873990913926E-002 -0.773318854904425      -0.159361671025685     
 -7.341490178698173E-002 -9.151841516981079E-003 -0.154010328409854     
 -2.575368877876782E-002 -0.538452676316935      -0.258243924813103     
 -0.399522428558612       0.533384296219262      -0.295002124322209     
 -9.873381925190215E-002  0.151551986850349      -8.825626800277994E-002
  0.224190872235506      -0.123883488605094       0.279815175540401     
 -0.311441510599290       0.376117405179293      -0.240567623689497     
  0.435747650400224      -0.393803644674507      -0.397959219614348     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.200428428159121       -14.7156002454601        1.79711963494279     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.454765220108477       -5.97427366371798        4.59733568214003     
**************************************************
     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
--------------------------------------------------
  2.294553132172721E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03031202214505       0.233599234387013      -2.413279046525640E-002
  2.999996483795453E-002   8.11759982624531       8.344646614880191E-002
 -2.295531609044985E-002 -2.370523131380596E-002   7.69500921819478     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79688483737938        7.19720898188884        7.73400436412032     
   3.78618261686973        7.16339074878107        7.49232039034936     
   7.87665076799683        3.11243348929456        7.66161309162123     
   7.51001638996821        6.78821474313991        3.78511017718610     
   3.70475608922084        3.10218623358057        7.67638472772347     
   3.40337616866473        6.72843074960074        3.78819492045467     
   7.40470013384594        2.82186349906527        3.74412780291921     
   3.37029268083072        2.56728746033905        3.81307531042403     
   1.60508603994363       0.773517936475037        1.91482216941078     
   5.56117524122406       0.880581571930652        1.84803485499982     
   1.66821705811104        4.88343725502717        1.91392920071737     
   5.58864991432516        4.93785455565450        1.88672177188992     
   1.57289896000732       0.763379972294441        5.75165694766625     
   5.66545851692361       0.845169059414073        5.70417872276672     
   1.62959029894430        4.83979997288012        5.75243313742324     
   5.69204495593931        4.92623258620757        5.72280111975533     
   1.86237282157636       0.418380593332225        7.60041458320481     
   1.37978069739429        6.75964706861720        2.29306420531907     
   7.71628027660500        1.25367996217659        1.53168850431260     
   4.97237887645345        1.13973062397801        7.60385151338595     
   5.87451845053650        7.08359157385237        1.64448761657155     
   3.41147258441334       0.614060683027994        2.25497154444716     
   1.27641456757082        5.11773846139562        7.68380634651683     
   1.96094674305737        2.96269613054769        1.50030935176773     
   7.56322211001700        4.77256835690475        2.16476748607065     
   5.89781471483178        4.53948236279310       4.143324361840759E-002
   5.32417361150454        2.84915646694279        2.20822576585509     
   3.74231489026303        5.25956444350150        1.48999817175447     
   1.29517150230966        1.20861393953168        3.85465118716944     
   1.31928313399758        6.74581435719475        5.52050525239516     
   7.67260490879221        1.12865079957323        6.04831704580188     
   5.98089920173476       0.634243267488991        3.78286557506117     
   5.99664687259028        7.12890850200153        6.12945427871609     
   3.47942086126881       0.480170014451989        5.34039665938067     
   2.04568991701978        4.63829230855558        3.84735477646725     
   1.93673033709577        2.87189909798881        6.07222086970561     
   7.57962934359525        4.66715348982951        5.45091413235682     
   5.41813160845080        5.35648935398377        3.79991744648391     
   5.40374340791542        2.75716149662352        5.41664356087569     
   3.72193707615282        5.22484406729115        6.05556990269652     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.252391935188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.146511447400331       0.255764515677480      -0.249738854995307     
  0.347055681837927      -0.963324012154176       0.997330050343427     
 -0.206518315891849       0.176454869102097      -0.261233657725778     
 -0.485420150689985       0.174632656332820       0.455337381826192     
  0.847486853881781       0.489784247268307      -0.402671194583071     
  0.529586879914767       9.677826364916038E-002  0.222269908537935     
 -0.885482494888666       2.352284804637242E-002  0.294563264692593     
   1.06329090369064       0.225556068390889       0.418727486746430     
 -0.872800172086170       0.109075778077998      -0.580548830690873     
  2.233274685255410E-005  0.219871579488160       5.253290847327433E-002
 -1.751137550805629E-002 -0.479714937830855      -0.394805936092924     
  0.476688226809818       0.347939248492041      -0.130977387931586     
 -0.283233296571186      -0.131590462237414      -0.443394760538979     
 -0.386775665836376        1.14846269663308      -3.103051853943632E-003
  7.127873987185446E-002 -3.179951027651370E-002  0.342334358300553     
 -0.940183737564885      -0.192114542634217       0.584878499634777     
 -0.417834752571226       7.898744885048216E-003  0.858403146321120     
 -0.241492852164869       0.212603348034711      -0.207885896085774     
  0.166642832540573       1.746834315310996E-002  2.901373165239926E-003
  0.965411840481621      -0.440042545129023       0.316606738713183     
  0.258954696278385       0.429154101842912      -0.274788414513945     
  0.814257852594047      -0.240682378996700       1.285731791702369E-002
 -0.165444289472788      -0.246146929970217       0.125349678927978     
 -0.674282505410218       8.042955702565152E-002  0.903765205284901     
 -4.656408625683488E-002 -0.279640219855926       0.258820598297647     
  0.378370919313659      -3.519028235769255E-002 -0.983952568547601     
 -0.134341190931002      -0.429878955358098       8.723056412058332E-002
 -0.257393645650061      -6.023296461502431E-003  0.511735543529138     
 -6.419541790112965E-002 -0.120894094634922      -0.524216632009280     
  2.797572742816854E-003 -0.114940635123581      -0.351304027664051     
  0.506674807679410       0.630165191109019       0.284381056503524     
  0.269873842424814      -0.186237995721383      -0.333117768183486     
 -0.147765746441185      -0.718023641046374      -9.370110253823169E-002
 -8.277264380095939E-002 -8.211771200139947E-002 -0.158364287837028     
 -0.130357908947037      -0.364398832915387      -0.437638297885393     
 -0.384067135415450       0.465653621150881      -0.285340196273558     
  3.799279833871659E-002  5.155135436657392E-003 -0.205907228201971     
 -1.787309454136548E-002 -2.929036187080787E-002  0.265720598982352     
 -0.215546771838888       0.111023149199560      -0.294478187538313     
  0.486371043823230      -0.137885767536671      -0.391520622634801     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.66022630948777       -18.0103150738656        3.12004537457732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.823468974208628       -5.12934174787346        4.18879495445874     
**************************************************
     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
--------------------------------------------------
  2.294553132172721E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95041067059396       0.228400708577479      -8.325876657105567E-003
  3.001484046273050E-002   8.07688717633243       2.739040595899734E-002
 -2.302688004164178E-002 -2.377913314663222E-002   7.71899866158313     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.13078053336802        7.85888931828147       1.965698370653011E-002
   3.23378625273031        7.60538779228343        7.71226361706322     
   7.16052997931564        3.71761331850717       9.104239309776694E-003
   6.69781503094396        7.25466941355957        3.86083555287053     
   3.05226010099409        3.55340572538731       2.663468675621622E-002
   2.70754918146440        7.24224943952248        3.88313420274429     
   6.66386194355953        3.27554067328853        3.85229075633034     
   2.72669366972927        3.07477729504055        3.80003798565961     
  0.924318072965160        1.29285595565638        1.93289326293968     
   4.94327868127551        1.44233553579457        1.89168905690983     
  0.945446819906557        5.39714866376332        2.00263217605736     
   4.89131489802310        5.42125880375573        1.92087933298785     
  0.860498530385564        1.26244652133943        5.75138007420217     
   4.86717251325872        1.44684238161175        5.73885260452873     
  0.919720195092369        5.34176705038585        5.88324955671371     
   4.88653804536554        5.37925222633511        5.81769343794035     
   1.12199783783395       0.949960245548612        7.69256780948691     
  0.632943612384540        7.22357845165893        2.27075214303559     
   7.01473691553568        1.81933903866775        1.69326149637738     
   4.46584859112670        1.69697453547863        7.67182424667338     
   5.27826156136617        7.60128038341199        1.64888117376581     
   2.83899862599967        1.02634922649802        2.16844105985112     
  0.576336112790177        5.55766094454984       7.143526148087687E-002
   1.27623690819255        3.47852016842637        1.68574849316420     
   6.77893177804234        5.24860097186381        2.24359298119324     
   5.21489151771250        4.95355085897593       1.791995153325868E-002
   4.53426819057442        3.26060941675882        2.24142916609458     
   2.96050167790420        5.77082033291664        1.64701377921288     
  0.684255008049475        1.63714838574378        3.85931305758619     
  0.679966175272653        7.21959450303708        5.61186773958876     
   6.97131310821892        1.83381918675382        6.01722050057636     
   5.36321326035628        1.14542990285284        3.80808461303167     
   5.20799383565319        7.67917664308458        6.29202775293488     
   2.78028884371867        1.02514984850765        5.43823269289511     
   1.29595583624263        5.06653957846168        3.91628606363488     
   1.17196160072509        3.47242795020027        6.15403734545714     
   6.80137553314950        5.20755541686660        5.48044005454461     
   4.63417198770435        5.86592692741820        3.90289378601272     
   4.58700816004577        3.29942732745000        5.37287563446431     
   3.07593480761914        5.55660348224351        6.17611225606267     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.416974712658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.628091690657575E-002 -0.719469569131337       9.549696427959548E-002
 -0.666464500899038      -0.363187777281950       0.267247550511923     
  0.368753355605971      -0.303955731894915       6.193022202987983E-003
  0.445709427107547      -0.322252343245571       0.181579585012318     
 -0.321301176874641       0.659806640010898      -0.158700089068166     
 -0.257794511706524      -0.230569489147139      -0.151975790667860     
  0.231078149784423       0.632341653164703       0.121704093488776     
 -0.280669597493404       0.622262143032771       0.498161631485177     
  0.432670673209282       3.132887022708455E-002 -0.164100614695342     
 -0.246552626624461      -0.670734037941229       5.929402078440883E-002
  8.399128231372716E-002  -1.08473057612999      -0.335260662573996     
 -0.191893543106433       0.377589880371777       0.265971790100484     
  0.751101214045580       0.291252420934380       0.219117381164605     
  0.206749592698569      -0.232163516892035       0.274586248961717     
  0.257534862821950      -0.230534705069408      -0.553588568160318     
  0.750464553322106      -9.720089947053785E-002 -0.103935223598829     
  0.249568160264122       0.107801409098311       0.278547521357914     
 -0.196824609463328       0.670215238105537       0.299836387146197     
 -0.357327074963839       0.151570139740019      -0.612613578476544     
  0.414891095689949      -0.106849322675208       0.311130267528037     
 -0.102131926399804       0.207344860918747      -0.269190413880558     
 -0.192188247351410      -0.160515872745395       0.287595556556591     
 -0.296531477665353       0.451148842394127       2.913662475570554E-002
 -0.156940546969308      -0.173562125907397      -1.880770246605146E-002
  0.112604989146125      -0.436794528101329       0.235583912451754     
 -0.615989929618933       0.429220663499013      -6.049369994377209E-002
  0.335790004608089       0.578685651250095       1.630978636188729E-002
  0.827820270862836      -4.046436649598887E-002 -9.453092114685101E-002
 -3.980161507627092E-002 -6.282643661804183E-002 -0.146814432334947     
 -0.248655361526029       0.203763559724129      -0.460432610456496     
 -0.307750101174694      -6.571671077260202E-002  0.352573202253822     
 -0.550031465162037       3.802093581137997E-002  0.370501634222733     
  3.842981448898825E-002 -0.490031947653098      -0.873468173617376     
  0.184275510025923      -8.327765348912759E-003 -8.549609553655885E-003
  8.455080965732707E-002  0.361500219537145      -8.999603848699503E-002
  0.154477438575138      -0.545142543907231      -4.304700986557631E-002
 -0.340525817724029      -7.078273697851402E-002 -3.787341237534327E-002
  8.497066569110057E-002 -1.593657539135425E-002 -0.154007488672616     
  9.449594013559788E-002 -0.118104413322844       5.553515481060368E-002
 -0.726903085407180       0.748701709331832       0.114075548436403     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   35.8722015453332        11.8973935272167        10.8066266257530     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.16627040720616        3.47234379082885        2.09056911596776     
**************************************************
     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
--------------------------------------------------
  2.294553132172721E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95025231760138       0.230425918930890      -1.303862360428505E-002
  3.002036465433926E-002   8.07900502970291       2.818706049496335E-002
 -2.303070541153620E-002 -2.378308348553347E-002   7.72028099010655     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12082566075551        7.85609231170803       1.508949909569983E-002
   3.22461859219268        7.60180806762724        7.71142078753238     
   7.17404490177802        3.71979738828832       8.129493290403860E-003
   6.69575885188136        7.25933593176144        3.85331930228719     
   3.04594397221264        3.55325499229481       2.665594114375905E-002
   2.70569612750824        7.24921675360759        3.87591376358101     
   6.65493706736588        3.28773517147881        3.84676041543373     
   2.72494175257396        3.06647106414040        3.79420781894484     
  0.923145185652024        1.30518043607695        1.92703038468025     
   4.92463436126546        1.44733512193562        1.88476030833246     
  0.943832190730910        5.40016495919800        2.00640952922597     
   4.90048890489366        5.42924245463607        1.92447690426693     
  0.873458953611549        1.26332996288863        5.75378674552591     
   4.85653184660808        1.45170509146187        5.73955150689582     
  0.926250146242075        5.33817448571261        5.88431243971640     
   4.87585007524419        5.39154769511515        5.82266477757659     
   1.16195743892055       0.949793106280945       5.939702249678404E-003
  0.624468400790613        7.25046596955791        2.28994060661360     
   6.99820198098323        1.81748641416465        1.71176890482738     
   4.49091425455333        1.71345191480562        7.65562343220906     
   5.28853321775361        7.62283679653769        1.63554916563249     
   2.84140119656397        1.01611164127106        2.18362619678098     
  0.562050477564155        5.55767598653596       8.283133064228977E-002
   1.28368650396958        3.47512381446414        1.73537350666696     
   6.78637263417730        5.24416989841052        2.25544967449117     
   5.21335393237579        4.95774095864877       2.559105436796680E-002
   4.55242776249651        3.26229170701231        2.23266793418811     
   2.94526211367347        5.76984631719643        1.64540058934719     
  0.700291084516167        1.63686071013740        3.83558996734829     
  0.680200036953879        7.23095641883011        5.60595296237693     
   6.96729831891402        1.82881557039956        6.00752270502397     
   5.34754837672895        1.17563069237992        3.80026596930991     
   5.20632596572399        7.69296872715494        6.31374562128854     
   2.76685109395973        1.01617096730219        5.45290663629528     
   1.29474951155708        5.08828842164737        3.93231196652418     
   1.17086607580508        3.47969072333288        6.15995276104401     
   6.83560661502338        5.19277025896032        5.46966754075607     
   4.63563895248098        5.89114268183053        3.89296494474555     
   4.58855230061696        3.29906026193611        5.35529210402125     
   3.07480532157108        5.56415027737419        6.18059345593537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.369770387792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.838727648600742E-002 -0.546465103308717       0.153576874076499     
 -0.567125176041852      -0.289191438900653       0.331406028707426     
  6.198221746859128E-002 -0.381115693997715      -1.112144988920363E-002
  0.509281204928679      -9.141064429985085E-002  0.242276688079155     
 -0.124454605168968       0.646716252678668      -7.308078864248416E-002
 -0.395314690825504      -0.199140207169582      -0.126506461609643     
  0.356759994445270       0.405448154257806       0.150171911582981     
 -0.221625603675924       0.688747700891666       0.501341869833008     
  0.276112036417744      -0.151241965352806       3.957439997358648E-002
  1.480350816006943E-002 -0.660602364883533       8.064582507892526E-002
  6.572496285760675E-002 -0.773185365990180      -5.404086443859045E-002
 -0.374374153573232       0.327523490569509       0.183300128284468     
  0.312283374269939       0.213548889324749       0.150302275212860     
  0.397806070288150      -0.208861834589489       0.152710154151596     
  9.753172091864114E-002  0.133428175406543      -0.576245360559520     
   1.21894596082700      -0.221922241454382      -0.194901441024496     
  0.114638858125618       0.313960265060064      -8.218003381778979E-002
 -0.146597658628563       0.227687311273473       0.153483620404266     
 -0.110784902473312       0.230213264631588      -0.823344586989706     
  0.163508124470893      -3.618641747553561E-002  0.381548921156887     
 -0.201370340757544       3.845521837639434E-002 -0.200877369884688     
 -0.111730679620398      -4.674372992669543E-002  0.128226993044620     
 -0.192508434272550       0.378480054615594      -0.125268646930301     
 -0.161400739362709      -0.125461562758012      -0.396120455124592     
  0.100373602023520      -0.323405754593841       0.143755634512177     
 -0.547995469687255       0.398242058895861      -0.190887988147884     
  8.563740152345799E-002  0.684824740823244       3.214493010445130E-002
  0.961554184882121      -3.547081377326207E-002 -0.107021680685008     
 -9.612164527000164E-002 -1.850910328399544E-003  0.279767570976719     
 -0.227063708760267       5.357684747224437E-002 -0.334346135275546     
 -4.402483803136862E-002 -4.592176568151141E-002  0.398513714570280     
 -0.557282223195598      -0.260557150985524       0.585837666842413     
 -5.010526136176621E-002 -0.597835384610773       -1.05850404496132     
  0.388106357261396       7.157239258046182E-002  1.574018337407068E-004
  0.199380372905828       0.258551860024959      -0.179727427486907     
  0.265514686489536      -0.753015791014130       2.116759231263452E-002
 -0.799710860552957       8.373721899499616E-002  0.103195318586875     
  0.138444096876307      -0.109591482223395      -1.633034860841444E-002
 -4.691301167791182E-003  1.069936400201429E-002  0.181978796141242     
 -0.846510542080719       0.693535639423310       0.149369243268935     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.6502144135664        10.9393942930661        11.3770140969106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.25820674149544        4.03567494389895        3.07992729465606     
**************************************************
     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
--------------------------------------------------
  2.321265453471978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95096223137093       0.232037523222413      -1.728080742890672E-002
  3.002361338089731E-002   8.08092401800060       2.950007568803606E-002
 -2.303655281139085E-002 -2.378912191103866E-002   7.72224113718556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08856567006178        7.82824485136575        7.73401625686220     
   3.21511505042815        7.59730596694970        7.71252231578511     
   7.18840983911358        3.72092882050343       7.479013717900361E-003
   6.69473749790466        7.26317824104327        3.84731173494425     
   3.03955986834358        3.55382193015589       2.611633303673994E-002
   2.70272896761033        7.25569344874065        3.86975025464926     
   6.64700181861112        3.30048064648910        3.84214216603266     
   2.72321700725290        3.05895333730815        3.78959932108207     
  0.923491405123114        1.31772087233081        1.92228043183514     
   4.90737364382653        1.44838556148980        1.87774341122616     
  0.942480464074432        5.39990909538492        2.00970588355273     
   4.90911889334522        5.43903714072660        1.93019760031087     
  0.886440283436704        1.26383548883645        5.75837227710097     
   4.84834170826062        1.45600081422823        5.74155529482230     
  0.931930726341423        5.33515209846472        5.88295312600406     
   4.87097325609051        5.40332605241652        5.82811165470891     
   1.18151875801646       0.930533948374769       3.719910253560316E-002
  0.614680313846608        7.27894350679662        2.31038355408582     
   6.97959379551001        1.81854830017095        1.72096756089945     
   4.51806262942066        1.72920500167573        7.64518890637386     
   5.29633187573518        7.64338264930739        1.61801155914007     
   2.84502486044170        1.00569583785672        2.20215550607161     
  0.546244253693971        5.56274411114765       9.382923767033004E-002
   1.28904393374809        3.46930766497969        1.77692591657837     
   6.79996056580171        5.23483024324847        2.27033841455079     
   5.20649521851747        4.96806234326484       3.210176339243521E-002
   4.57234942458740        3.27305247209482        2.22598298241209     
   2.94169317010988        5.76891123342849        1.64630362797225     
  0.715430528644042        1.63634501096212        3.81530496702939     
  0.677343942014722        7.24087299725223        5.59619547704471     
   6.96358321289484        1.82346547949106        6.00413980357132     
   5.32230355746050        1.20375217158725        3.80284981514426     
   5.20492530088181        7.69460601530954        6.32137026631320     
   2.76109897709654        1.00821542180679        5.46671410520283     
   1.29580991862211        5.11253606840982        3.95073689130685     
   1.17574977648410        3.47681534336849        6.16846454398371     
   6.85892423588845        5.18260636425943        5.46191208404589     
   4.64177087163574        5.91353456866728        3.88757462525334     
   4.59126404487482        3.29863800073556        5.34196992458439     
   3.06141611380834        5.58207014034333        6.19053900433086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.301731441832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147103597785342      -0.363549562096255       0.160662672346449     
 -0.438557876118405      -0.265234923742916       0.347817970082816     
 -0.288587420282586      -0.417854342020032      -1.351362314689345E-002
  0.544282498352932       0.138686879653875       0.316056784152565     
  0.122515604506111       0.662402813128928       1.762329223638074E-003
 -0.472630855548631      -0.179136249274080      -5.301687626562584E-002
  0.414076093867320       0.162465521053025       0.159954281430326     
 -9.077020209526193E-002  0.733710575409099       0.532834826265339     
  8.749469218628783E-002 -0.339992267105517       0.246714585479831     
  0.244471368011995      -0.470790548200431       0.163820196380225     
  5.408398124631449E-002 -0.436308269218650       0.200281426046347     
 -0.462378640954456       0.221470222024559       9.433077542106447E-002
 -7.715703576188052E-002  0.139868557896701       9.310162185002932E-002
  0.548938431075663      -0.239924490760430       5.785724835853393E-002
 -1.651670114437161E-002  0.399231014822057      -0.529581755570031     
   1.28056083877252      -0.266803073852881      -0.200691277338784     
 -2.541929167867971E-002  0.456618106707797      -0.399846329718779     
 -7.835736119377225E-002 -0.181834212845535      -9.617349429719342E-003
  0.162504961762815       0.276203432008330      -0.933783244269225     
 -6.669630827622036E-002  7.064526076366338E-003  0.422893696620946     
 -0.277834611411250      -0.152089320521597      -8.643922346442257E-002
 -5.627041364021878E-002  7.938549317880847E-002 -3.925651881226176E-002
 -7.877957515546961E-002  0.272293681157794      -0.274231437448632     
 -0.174497113175086      -5.514700178488148E-002 -0.717415975117460     
  1.217056582828773E-002 -0.178159443869023       3.170126070100374E-002
 -0.411552472044433       0.340976216896550      -0.252153645137249     
 -0.136408975341214       0.643091558293717       3.060250756029083E-002
  0.946949753292047      -3.927023609155280E-002 -9.398971135047540E-002
 -0.170102125230324       6.736334151299544E-002  0.612319874343811     
 -0.213529321604486      -4.538074023141594E-002 -0.195585398071050     
  0.191237493344208      -2.129100207087591E-002  0.420686551144026     
 -0.486467859091495      -0.532104771875663       0.617237354522637     
 -0.116619107535543      -0.603004598475027       -1.12494325079933     
  0.517388580320030       0.133595786940172       1.212202641261023E-002
  0.283162292857369       0.117777769277866      -0.316964311801173     
  0.298767595376792      -0.798563353980595       3.787841685076673E-002
  -1.00545805563405       0.179950580968941       0.222936515465004     
  0.152188609485982      -0.192565247248189       2.696816873899240E-002
 -0.109478773851388       0.174244456186156       0.298482465827014     
 -0.727437742038676       0.567577065251647       0.120690098468381     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.3648011742617        8.04729940379592        12.2104116771387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.33364917035737        3.94622630860454        4.05840469935829     
**************************************************
     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
--------------------------------------------------
  2.321265453471978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95174749217459       0.233815809433367      -2.170534224340241E-002
  3.002433708537972E-002   8.08281248603942       3.162452064022621E-002
 -2.304243050575409E-002 -2.379519162072605E-002   7.72421143949494     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.08053940923725        7.82344691816973        7.73379024823998     
   3.20507478833709        7.59238306001398        7.71530519677921     
   7.20193333526529        3.72209514005354       7.381562850014301E-003
   6.69479934906747        7.26718280354835        3.84236209599463     
   3.03337060496742        3.55568787887353       2.586938391393519E-002
   2.69863257994213        7.26235138871262        3.86438820860408     
   6.63988897291940        3.31391929915481        3.83811895685979     
   2.72202005528233        3.05278545784891        3.78608321913912     
  0.924718735791532        1.32799643976250        1.91912762523947     
   4.89116057248062        1.44780627295790        1.87134736852921     
  0.940644216654484        5.39827228458862        2.01341957902712     
   4.91579787469416        5.44940593258886        1.93793619151891     
  0.897567976451092        1.26424498068775        5.76324400879891     
   4.84260620698025        1.45871205156815        5.74351992623159     
  0.938031659978848        5.33347907663742        5.87886806241784     
   4.87119066693474        5.41442151365478        5.83375061515158     
   1.20229817107612       0.917208269704645       6.317321529318695E-002
  0.600871359177633        7.30434689846803        2.32916617901132     
   6.96122283376123        1.82378764175102        1.71672721898707     
   4.54353211356038        1.74279576090081        7.64344208233645     
   5.30225389239513        7.66089839277590        1.59972400493844     
   2.85031952931734       0.997581549301633        2.21846112358867     
  0.531474339383998        5.57553651849488       0.101732241146738     
   1.29278795061984        3.46113481858316        1.80702505391482     
   6.81635211847704        5.22260325518792        2.28757803200643     
   5.19375095132029        4.98243760842446       3.536077310644885E-002
   4.58814859511526        3.29173336425388        2.21815296945716     
   2.95049943046643        5.76825017587612        1.64871904348160     
  0.726572465220239        1.63682374500427        3.80160641177096     
  0.672634726988485        7.24916777976865        5.58604318136364     
   6.96140144437543        1.81812560333642        6.00558733436567     
   5.28895318087006        1.22344331277283        3.81252342898347     
   5.20277844064535        7.68599410512218        6.31531016613360     
   2.76467397879906        1.00159660927145        5.48128087743855     
   1.30042047437611        5.14081524984990        3.96703802434098     
   1.18613736975303        3.46357378451622        6.17742204824837     
   6.86606373425528        5.17634541594433        5.46039672653132     
   4.65273826061534        5.93245984619821        3.88236746198129     
   4.59187783763536        3.30148996896268        5.33391150634178     
   3.03712157728187        5.60919205765060        6.20425342359081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.261352476380     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.169946288409925      -0.169874749165700       0.111944867428314     
 -0.282786740054917      -0.254836036431453       0.312005531039783     
 -0.619127117374725      -0.433350080117630      -2.956891604033831E-002
  0.536988581142233       0.341092694249939       0.416166218121959     
  0.384640327472974       0.671320515977969       4.738543713916887E-002
 -0.463220499588938      -0.160436727762947       6.898118120149779E-002
  0.398412183813237      -9.210840839221661E-002  0.180458420695797     
  7.375582062678618E-002  0.748597098294941       0.590669175808221     
 -9.889430963713999E-002 -0.489542505903983       0.408848628674840     
  0.449396885769335      -0.201796719198177       0.260865322105983     
  6.755435823862314E-002 -0.156107597151816       0.357050677595477     
 -0.478757338942080       9.279618843297413E-002 -2.252706682007371E-002
 -0.337446734095550       6.950888089927032E-002  7.675742090478441E-002
  0.640738231067659      -0.279993372879537       3.225773961121393E-002
 -0.108640779921899       0.553698394100952      -0.413496064806696     
   1.05672188003382      -0.236781309062796      -0.167013078930933     
 -0.171795615549488       0.543009160761615      -0.635431596647620     
  2.030910801561480E-002 -0.461346529658521      -0.164832315695077     
  0.410729353304905       0.293367709653372      -0.916668476829485     
 -0.244666072223215       1.428783440865795E-002  0.373836003949225     
 -0.335434055735828      -0.310072259181546       4.542207685812570E-002
 -5.697545082517531E-002  0.189888958445327      -0.169598615392436     
  3.532544300946190E-002  0.108260222630886      -0.381782404733221     
 -0.197966218181907       3.362939923600315E-002 -0.950764542588365     
 -0.123850295307289      -3.331129531653972E-002 -9.907576553546993E-002
 -0.226112248175548       0.271337498357592      -0.234325035861903     
 -0.297301002180021       0.470753596977338       5.536386719432845E-002
  0.803898939330632      -4.175235666443449E-002 -5.507554574982470E-002
 -0.231973297834750       0.119164212042084       0.808231029055811     
 -0.204364334368075      -9.369608779371559E-002 -7.839029158769398E-002
  0.347618271990730       1.121408123519023E-002  0.412007558990408     
 -0.356711332367913      -0.688440053388629       0.503178283711257     
 -0.147802504451529      -0.515963199615673       -1.08841178497414     
  0.523894323412062       0.180939255313737      -3.034223731370812E-003
  0.321203541727498      -6.999057096544607E-002 -0.442029753682250     
  0.246248186578418      -0.669124441759323       9.095594691161536E-004
 -0.982208179955929       0.223246592034506       0.297811021078941     
  0.105842875455040      -0.260402163162490       5.345427872839571E-002
 -0.186044471413858       0.291424181046596       0.388337537901651     
 -0.419571527986493       0.383910914623168       2.962755865031236E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.1566604629455        4.08596262760482        13.4689440281319     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.31693322506548        3.32399474762223        5.01254625916891     
**************************************************
     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
--------------------------------------------------
  2.321265453471978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05601953668689       0.212606925018225      -2.698749860599096E-003
  3.004626981918984E-002   8.06906019363006       6.999680442009600E-003
 -2.291792787458205E-002 -2.366662167185089E-002   7.68247605643794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.98286647050915        7.86222830263951       2.786864648980179E-002
   3.07224481271523        7.67955148660074       8.411493498613984E-002
   7.04403317922339        3.75865797555404       1.900655342963274E-002
   6.64725835095780        7.32358041269551        3.91778303926680     
   2.99650157256773        3.60094336819946        7.65350281909968     
   2.50545967198026        7.26610013390204        3.96525455625796     
   6.59515012009640        3.40864400060605        3.90896630091211     
   2.59015666175479        3.21719318610818        3.94844515286698     
  0.808165301793319        1.38704506144623        2.01803338309099     
   4.84961999452756        1.41071353745093        2.08642189368053     
  0.855021995302283        5.43238709404752        1.94220355206043     
   4.83801371096085        5.58596789058411        1.95446572478653     
  0.783032906720745        1.36816004993719        5.81160814847986     
   4.85979840884327        1.51793342540882        5.92290066993583     
  0.772175178233891        5.40520768007637        5.86712916058296     
   4.75863894208391        5.53627265840278        5.79059759821980     
   1.07370271398735       0.936770594106570       0.168612072982049     
  0.544675121172010        7.31891958792414        2.32459782961272     
   6.97841724561829        1.82823791438572        1.74935024565862     
   4.48271677289318        1.81303925310661       0.146979536907935     
   5.17189272311860        7.60469419470886        1.58423231785611     
   2.65555213595768        1.04647280087599        2.41951588645504     
  0.394296723030487        5.70175483214347       6.902587510293116E-002
  0.982912414365542        3.46416760834182        1.64546054403833     
   6.64758308266930        5.27526976359188        2.33704813485931     
   5.09615036910708        5.13074926489511        7.66696065757383     
   4.58568898566278        3.24869632007921        2.42608516540535     
   2.94608706265796        5.68091635041092        1.59366731034162     
  0.496852600112884        1.78246956395918        3.92239903984419     
  0.492957924934290        7.33234311585141        5.53192846741583     
   7.00363868211679        1.86786233924297        6.21061757438469     
   5.21212410414615        1.17714273876927        4.00095724171060     
   5.12195529715375        7.70001487108144        6.20940639914317     
   2.64524669865776        1.06670392497229        5.65060868097180     
   1.13387113262829        5.10052202040926        3.94621434709021     
   1.14961039642198        3.45270363323170        6.18519086143826     
   6.65826370445341        5.34106377794605        5.55822504444061     
   4.50839721282636        5.96419573953787        3.90846620596836     
   4.44010838206553        3.32239650146994        5.47441036612357     
   2.87537765565679        5.82801566405468        6.12142463556775     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.264397537685     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.850846738021239      -6.351813567823768E-002  0.549255359781400     
 -0.249066627231916      -0.111539107788000       6.875751768725274E-002
  0.384459470859518      -0.141065461029498       0.997787625273489     
  0.525443901644108       3.592646823688831E-002 -0.134155592969954     
 -0.378374313022507       0.518327491249184        1.05733421663130     
  1.183906206201731E-002  0.450338371295273      -4.731166466271897E-002
 -6.645508094630463E-002 -0.148202689899328      -0.468548861780158     
  0.262382691696791      -0.382045761409814      -0.661875055416177     
 -0.513157712626061      -0.190332244242758      -5.531786003237949E-002
 -0.154997352553560       0.594813154585325      -0.271958972839179     
 -0.361765350375964      -0.518358900324281       0.301038802704003     
 -0.534074251709972      -0.722883938726311      -0.171413864519986     
  0.264788248734028      -0.343760751863244       0.993508374732220     
 -0.367593956668445      -0.747234567427913      -0.783140111056502     
  8.853699864202548E-002  7.320655377743696E-002 -0.125601475428538     
  0.239265153017169       0.192970075745147       0.338971477419360     
 -5.223511930684017E-002  0.211042175071021      -0.810259205345124     
 -0.241928300194946      -0.315020461153312       0.295302053286768     
 -0.396347602573726       2.372380426858173E-003 -0.380323323260069     
  0.206238080657881      -0.362442211257113      -0.258751636806540     
 -0.180006009944973       0.425516458660516       0.583866768741892     
  0.547096316321449       0.287212782705454      -0.205645115835082     
 -9.218085114707948E-002 -0.192689579519765      -0.216205183635227     
  0.616445495653340       0.503571968258807      -5.667725533631642E-002
  0.588798646386878      -4.067290928801575E-003  2.438434343027457E-002
 -0.420981288862957      -0.193196107388906       0.629980541805715     
 -0.346268860078324       0.675180363093210      -5.206492674522908E-002
 -9.810229029473359E-002  0.135588889855842       0.195214981984120     
  0.211674931508635       2.997212552113442E-002  0.227379001282897     
 -0.290895972301345      -0.213084674208284      -0.109768360934792     
 -0.729730875489132       0.100401829543057      -0.241606257073857     
  0.177759086889276      -0.144241586288291      -8.887565187836742E-002
 -6.934790371680001E-003 -8.303981436038749E-003 -8.340549363250062E-002
  0.232362850509127       0.160407801211314      -0.504974441320195     
 -7.389589624850668E-002  0.212020417224221      -0.185680389076341     
 -0.350273286935854       0.507349375592482      -0.250395637428537     
  0.333533684437757      -0.455388488130610      -0.509441111471922     
  0.115273176792096      -0.215093778734238      -0.163388473745752     
  0.194019443104739       0.584981353338574       0.433890578795401     
  0.156509335873043      -0.280679628350322       8.469670062992946E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2865621989984      -0.704346843182223        12.4287865831673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.10634554300604       -2.67811656911792        3.38331764216044     
**************************************************
     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
--------------------------------------------------
  2.321265453471978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05459130726653       0.210867636957196      -1.392473893675798E-003
  3.004878469045742E-002   8.06991515695921       7.225448783012210E-003
 -2.293220792792257E-002 -2.368136823226470E-002   7.68726297116032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97342260829284        7.86686941303437       3.535122376047250E-002
   3.06902510838399        7.67600253158157       9.341525549789619E-002
   7.05477518452745        3.75425669923038       2.146416269573841E-002
   6.64216549907387        7.32127534099120        3.93054854458561     
   2.99646803827133        3.61476799701726        7.66809991576465     
   2.51071359725397        7.26482084324495        3.96750023889821     
   6.58976005442329        3.41034787431082        3.90849844957374     
   2.58422418053289        3.22035901900927        3.94828550018952     
  0.795043678155893        1.37725872208161        2.01587278035536     
   4.85536084671533        1.40582548944934        2.09080943882544     
  0.861809462015850        5.42434578047795        1.94776049674640     
   4.83035753659321        5.58247939912687        1.95294123453494     
  0.777812858316221        1.36206460925889        5.80823058950751     
   4.85051765537137        1.52151185411072        5.91509566800349     
  0.761441622653784        5.41323064202348        5.86650796032510     
   4.75387528712599        5.54003039848090        5.78817750827080     
   1.03521876912721       0.934213608788718       0.156778718678960     
  0.536975571787647        7.31292013258578        2.36301798055364     
   6.95583863096414        1.82883028267787        1.74812471941476     
   4.47866956966387        1.80540633961127       0.143852676804896     
   5.16635183962522        7.61359623614384        1.59279495446980     
   2.65921865364734        1.04313514969417        2.44038887810897     
  0.409739564858213        5.72047022828667       5.663135561930961E-002
  0.977992385559653        3.49149960806309        1.62922122780852     
   6.66108528111544        5.27959196393311        2.35023843899676     
   5.08572133240730        5.13609933296237        7.69067805220530     
   4.59454924852973        3.22990644404394        2.43289767987448     
   2.94889945023025        5.64215078827308        1.58384625014183     
  0.516021309997490        1.78997568745548        3.93420334250876     
  0.486235613689160        7.32915340596854        5.53596408636843     
   6.99542906487560        1.87142208508480        6.21406923294350     
   5.20727157617464        1.16923255677172        3.98792517400720     
   5.14203313033775        7.69580251958936        6.21759958722192     
   2.62368319983553        1.05903640276866        5.64252808544813     
   1.13865179756426        5.12456442689616        3.94469422928222     
   1.13850866665151        3.48261100072301        6.18581117309464     
   6.65446024161164        5.33894756501411        5.54852864781641     
   4.52613624183998        5.96014449270730        3.87621595597658     
   4.43906479820239        3.33902202994190        5.48697274232074     
   2.84979009871364        5.84562656155623        6.13622908947350     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.335855376485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.874448047462646      -0.130555196679473       0.530906011435746     
 -0.299862474563515      -3.367940168321662E-003 -2.767513462418299E-003
  0.269750782284210      -5.119292961566974E-002  0.925509916797949     
  0.610258518878878       5.664452812558089E-003 -0.223330070941703     
 -0.382424876751811       0.414977469970994       0.906145179625822     
 -6.745147498649991E-002  0.482550304633447       2.049889622242360E-002
 -4.164612008595656E-002 -0.134364443611734      -0.431739576911628     
  0.285990536339020      -0.386674245541156      -0.601572162911374     
 -0.367416103902866      -0.163284618301099       0.104918256049120     
 -0.259205554659916       0.585792618951565      -0.404925356617534     
 -0.599830941830064      -0.201922222478953       0.202798048544475     
 -8.212710594104364E-002 -0.745691630461874      -0.160999053042587     
  7.285602024016982E-002 -0.302015025420449        1.08100955725907     
 -0.284960669539884      -0.793895313403499      -0.621199152746759     
  0.154718789579784       0.124619658785375      -0.116449309131010     
  0.163109829303345       0.175772888752433       0.406867253246806     
  0.209805837322524       0.186159910374983      -0.644549736121913     
 -0.109281545660417      -0.311868786805077       4.993511179410999E-002
 -0.145956631101045       1.065669027455774E-002 -0.299743501000238     
  0.109741431490807      -0.326205396270624      -0.329710456520332     
 -0.229485631027299       0.294661769326787       0.498454668235955     
  0.347210816265030       0.334820347191423      -0.451455593894223     
 -0.161336357155050      -0.201989575496475       4.073394223609623E-002
  0.615316469962562       0.221470001260063       2.850699814705193E-002
  0.376208611744381      -3.666538281502604E-002 -0.107250568375258     
 -0.299263687858588      -0.200669712547835       0.389940808747890     
 -0.440139533207214       0.848378317330116      -2.193188159525562E-002
 -0.202012057776486       0.309937553433330       0.233611709711029     
  2.323726977996993E-002  0.110717049763368      -3.085636883495666E-003
 -0.323605613560965      -0.167404779839327      -0.134124201934281     
 -0.714740434600297       0.125974136262618      -0.308228757330259     
  0.140601300140457      -8.373570620634781E-002  0.243270939237571     
 -0.260691038198319       5.846102455278933E-002 -0.223773786407414     
  0.510503020110066       0.166185841183802      -0.390043220310285     
 -6.477014470502336E-003 -7.931015613581218E-003 -0.164970012792483     
 -0.270311279854378       0.330308303637601      -0.217238117624676     
  0.295928333262832      -0.470360819749618      -0.358664827800835     
 -0.113908400785795      -0.231336398453093       0.260048791514840     
  0.130071719731504       0.451868048914122       0.345432920553698     
  0.517430500535240      -0.316735339852133      -4.707245433444369E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5997900165638        1.19392100351673        10.9016402294373     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.557557100273519       -2.73064884764434        3.12970059663476     
**************************************************
     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
--------------------------------------------------
  2.321265453471978E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05315091992758       0.209098113665044       1.611775093740032E-004
  3.005292863617937E-002   8.07121184849199       7.456904429604214E-003
 -2.294829882506080E-002 -2.369798479413675E-002   7.69265691129229     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.96486699835672        7.87203709893459       4.415686144531548E-002
   3.06556684216935        7.67292321415475       0.102675553407427     
   7.06597589095502        3.74985241122765       2.580969189045065E-002
   6.63817453093013        7.31928800177541        3.94344183434132     
   2.99563879347290        3.62869153483348        7.68472474515455     
   2.51572621183742        7.26493399161878        3.96988812207211     
   6.58393719018034        3.41274620351481        3.90810336725626     
   2.57870163265437        3.22290241136275        3.94680846954996     
  0.780632146550271        1.36620780912115        2.01470322528363     
   4.86065786587488        1.40298543028052        2.09423141460086     
  0.867465646241136        5.41517997223666        1.95461623488510     
   4.82067265147936        5.57602349242964        1.95153225674598     
  0.773103600777071        1.35506053024908        5.80794504457234     
   4.84034750916367        1.52228569417055        5.90509133340412     
  0.751545467880686        5.42254077907006        5.86614376824767     
   4.74913989407960        5.54433417568457        5.78903404469234     
  0.998784330030748       0.935536127789312       0.137746082546514     
  0.527773496975850        7.29975781053953        2.40306242406850     
   6.93095858067021        1.82922318820896        1.74324570955303     
   4.47703113582228        1.78910045112457       0.139234987837714     
   5.15846739281046        7.63046773178874        1.61100079748458     
   2.66757935319803        1.04440775413480        2.45638742787622     
  0.425911049731361        5.73714415444476       4.633378761378534E-002
  0.982025920330205        3.52181514597100        1.61160807392949     
   6.67871354880190        5.28464463195246        2.36154280242630     
   5.09360397434240        5.16150794192501       3.017244863559127E-002
   4.59829278671668        3.22527007347251        2.43996589220411     
   2.94779939589784        5.60701170005773        1.57837954170559     
  0.533904507678765        1.79912137437610        3.94243502327219     
  0.474841720839820        7.32765956723814        5.53920952936451     
   6.97911382277013        1.87488167597269        6.21476790077175     
   5.20411665421272        1.16061373736548        3.97549594696033     
   5.15738298398470        7.69466653165028        6.22421911008028     
   2.61099507371421        1.05205948274770        5.62943515100357     
   1.14310851003731        5.14717505921711        3.93947412850429     
   1.12374897222360        3.51864064020537        6.18341335986357     
   6.65457034601938        5.32915002419650        5.53491553397401     
   4.54284186502419        5.95278655999996        3.84710049958338     
   4.43856469992898        3.36268819397371        5.50794686464301     
   2.83096606680023        5.85807957481038        6.15121689233930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.358804701908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.844461549013274      -0.183829961685406       0.499138108368749     
 -0.320033842227970       8.479092542540489E-002 -6.605289829395693E-002
  0.145420798573491       2.544410242472514E-002  0.809622052301306     
  0.649629202299249      -5.310155040130195E-002 -0.316195572839521     
 -0.347771429303158       0.267905131875658       0.727971920358527     
 -9.867732787556487E-002  0.493756374772111       5.494816631617543E-002
 -3.370731341068296E-002 -9.953419380573113E-002 -0.378361761540895     
  0.343352937851686      -0.364912965446206      -0.522820517227097     
 -0.193675883983119      -0.134065004282760       0.203548958757710     
 -0.393327291818990       0.693686948280145      -0.510227048190605     
 -0.821650718771685       0.143398119580188       0.129017923321148     
  0.368615669039515      -0.740388721528564      -0.104605755616656     
 -0.132268426004307      -0.233592780110378        1.08279703016204     
 -0.218975200469952      -0.719112736502090      -0.441440424206018     
  0.199568304731770       0.168107354927038      -0.134523713925302     
  0.166029686760990       0.106027902815622       0.430713216496713     
  0.432196010020123       0.174077757908280      -0.417200528745896     
  3.036700467966916E-002 -0.192218085477043      -0.221961717155047     
  0.117283894688009       1.244371357552806E-002 -0.215837883620929     
 -1.596060400731763E-002 -0.229047164811669      -0.367182670623884     
 -0.234269008784507       3.709670305475014E-002  0.354247991293436     
  0.120733712505487       0.343576783379107      -0.659359633020890     
 -0.243830356420188      -0.171867927458983       0.242558974704316     
  0.576900140790319      -0.130623138702950       0.101782786928023     
  0.158720690717791      -7.416750197478714E-002 -0.239960610053864     
 -0.133132000883827      -0.176693834997507       9.304706255670699E-002
 -0.491664460064393       0.868573205794392      -2.262750670847799E-002
 -0.287518434771182       0.505160166057756       0.270800528639876     
 -0.146436859961081       0.153049179613380      -0.169441961507847     
 -0.313021697306837      -0.124936965528888      -0.141213505500005     
 -0.586719006919906       0.133693987303404      -0.353119157504968     
  9.222946820704403E-002  1.745045282966236E-002  0.528254000630129     
 -0.445287568894727       2.043097576685254E-002 -0.327319678602524     
  0.662945889457127       0.182706156195414      -0.247647866007613     
  6.929953292882955E-002 -0.216234310326768      -7.580017496515887E-002
 -0.168816323978986       8.407868095430741E-002 -0.156767567799691     
  0.223712111296996      -0.421918084118564      -0.152165453661823     
 -0.337970430461457      -0.199184897027705       0.653303744497164     
  6.802716928569585E-002  0.232790659460302       0.221641440271272     
  0.730439797422850      -0.305381953880693      -0.153096163122091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.67600364272578        3.13089238936106        9.60684048033667     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.23567913838997       -2.46665108743047        2.75756087872179     
**************************************************
     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
--------------------------------------------------
  2.314409929990821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91158202332755       0.309349202205413       0.102839375034268     
  3.025539162209901E-002   8.10566631837092      -1.747126318810414E-002
 -2.329956573567540E-002 -2.406072705959387E-002   7.81040750568472     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80989413455827        7.97830972281265       0.150758829321412     
   2.85887309751607        7.71820393035486       7.714941759866609E-002
   7.05965910438808        3.81982287940513       0.128058528447028     
   6.47276334080874        7.49406287628500        4.08984261559148     
   2.88448719905293        3.79591604033862       0.148382618845940     
   2.56411945706635        7.39958483698751        4.00528115246391     
   6.33285399270863        3.40280932763255        4.02532399006431     
   2.52207444985765        3.26501731401067        3.97831444155204     
  0.660720486574259        1.49803854319594        1.97051190057313     
   4.63156311132367        1.54398960284053        2.04099032827808     
  0.708582319179026        5.48178173305241        2.10949361362413     
   4.68954763317302        5.67483498365376        2.06589641579738     
  0.699074202768436        1.35436498873290        5.89094532236650     
   4.60641429537387        1.54550784812430        5.96277342061068     
  0.757532633648551        5.44263071555867        5.91581513427277     
   4.72913831890515        5.51551651613674        6.01583483728397     
  0.965930541303576        1.13888011697570       3.560081294744533E-002
  0.243454109774624        7.44509668341449        2.28488362689063     
   6.67628141728915        2.02801611014093        1.79817561521888     
   4.12532745972656        1.76168412397458       6.067338328602227E-002
   4.95813552785486        7.77916104157683        1.70896688072726     
   2.46100458186199        1.10186059665694        2.30715795509188     
  0.469038183855833        5.74629069833529       0.110721380890978     
   1.04974366949659        3.58294917207039        1.73110864895860     
   6.58128429825475        5.39489006699341        2.44584720399331     
   5.01581869726228        5.22882471973397       0.198351697640006     
   4.25332773480207        3.34477234938116        2.43571365450080     
   2.76743479869427        5.89593187482992        1.74314824038213     
  0.347104302920026        1.80402205740725        3.97068901109453     
  0.404997829119526        7.37374023669379        5.60187281444505     
   6.68424906507984        1.91442212332180        6.33754244727805     
   4.99116233598966        1.24005385950671        4.06338639064867     
   4.91734389316758        7.67173940159909        6.34642496101542     
   2.59174155193167        1.08163261859024        5.63162218481444     
   1.26555150583792        5.19708907864713        4.01288435968340     
   1.02131297159856        3.50746643211920        6.17583151663746     
   6.51250281061209        5.28531765574544        5.73415784781476     
   4.37449340997101        6.02623041847246        3.99092433049025     
   4.42624160869187        3.45600820710125        5.64195165230895     
   2.88694710775357        5.78643732234916        6.37462438571047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.150619888336     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.147324957214758      -0.290708417216253      -5.115939980243510E-002
  0.290135106696252      -5.962896060468317E-002  7.045045623343749E-002
 -0.809005223095496       0.474583941914286      -0.178253925083844     
  0.167187967691668      -0.328926631250609      -0.110207353661686     
  0.105562461907153       0.169286716624419      -0.330086300844463     
 -0.628693435869040       0.189844979389834      -0.331292579901931     
  0.154885144240504       0.666036509537643       0.130767764234042     
 -0.351299819670075      -0.476394685034813       0.515874692927352     
  3.109516471485795E-002 -0.926459640831522       0.689757429824950     
 -0.326353764557115      -0.468023711968099      -0.230073974213925     
 -0.149688292725404       0.588824794430243      -0.734435481045111     
  8.740515145670286E-002 -0.112379848891479      -4.423289976016689E-002
 -0.445998921802339       0.307661446337239       2.131853924147727E-002
  0.142164119090867      -0.652158539026087       0.819479724021005     
  3.555719707425817E-002 -1.006915912942714E-002  0.255268100202890     
  -1.01018371836895       0.691321970278966       0.350029865664064     
 -0.521614712468952       6.301382349536376E-002  0.245948340745429     
  0.474655867000609      -0.661589844849260       0.234680590138126     
 -3.478648484963731E-002  0.143757724166982      -0.366426281882481     
  0.484821553271209       0.198859558167461       0.300853339207815     
  3.436166509835312E-002  8.679894987934336E-002  0.157730851928590     
  0.740670382753557       3.823232444739641E-002  0.432950102079100     
 -0.330711590836089      -0.137925987922464      -0.601652426111241     
 -8.392849882722235E-002 -9.289495764978360E-002  0.140704920949239     
 -0.151146171260423      -0.280651054237860       0.313796244342109     
  3.808224386408176E-002 -0.400538147980019      -9.470837906600509E-002
  0.284416011574421       0.757331834760648      -0.345470311675865     
  0.422955121427826      -5.595833730504588E-002  1.538979198836120E-002
  0.574816590448846      -0.219278259467426      -0.268132636386652     
  0.141162355923860      -0.428101595248300       4.457903951609250E-002
  0.221817393345055      -5.782696143521015E-002  5.841658837188406E-002
 -0.200270696165788       0.105535305196961      -0.318243403112228     
  0.375429405284071       0.460250523885228      -0.305627680841258     
 -0.317280900313606       0.248203511168334      -0.367705305546311     
 -0.659085935108280       0.754410673852773       4.285016918551891E-002
  0.178089615983671       0.319773399777947       0.466255728318751     
   1.38775412078169       3.202976155836001E-002 -0.488950599312275     
  0.764432347507082      -0.490188503596859       0.176695629761338     
 -0.564286898996130      -4.910799333013603E-002 -9.197800762672435E-002
 -0.656935340850672      -0.103453267909576      -0.226405493961803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.0014002573824       -16.6891188070062       -12.6669451715056     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.12005805899791        3.34967858027142       -9.64256098346504     
**************************************************
     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
--------------------------------------------------
  2.314409929990821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90582867035790       0.318555980852320       0.105217146360834     
  3.024231218152552E-002   8.10433878083973      -1.473449811544201E-002
 -2.329495162164413E-002 -2.405596220948473E-002   7.80886077681987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80931796875783        7.97934587897731       0.143221931535542     
   2.85486722676555        7.72010616081034       6.957601221143493E-002
   7.04492681121658        3.83179209809224       0.129019040545779     
   6.46843019878501        7.50416713161554        4.09834423922176     
   2.87890881669894        3.79206279765294       0.150334624905356     
   2.55661746186358        7.39952260260755        4.00518606569080     
   6.32097501790348        3.40651851193118        4.03241198366136     
   2.51683251028825        3.26548839550684        3.98559698829801     
  0.650869779210876        1.50709552428199        1.98311514912136     
   4.63545783882820        1.54644907146372        2.05702132347639     
  0.715392233726043        5.47129605610126        2.12265647237383     
   4.67793025241756        5.68182290476260        2.06869902930734     
  0.705203551031218        1.34516173888254        5.89541776115693     
   4.61336726112517        1.54385706081948        5.97976762599832     
  0.750759373822899        5.44663195935900        5.90904464202094     
   4.72275248913394        5.52547818664741        6.01370815881132     
  0.950520363495895        1.16507743919058       3.280135650318360E-002
  0.247302430103113        7.46172050022443        2.28409277872177     
   6.67855494284819        2.02681909677412        1.80364875719692     
   4.12498096310254        1.77224966929707       5.955331774796020E-002
   4.94486254985955        7.78558368567464        1.70474578868823     
   2.45781631286038        1.09602820505285        2.28011976041266     
  0.467526162113042        5.76885915793902       0.105242845463932     
   1.03583278640202        3.57312230845426        1.72686647264157     
   6.60139981406231        5.39593131854559        2.44671813733100     
   5.02088155672792        5.22656421437327       0.197421712265733     
   4.25373211504311        3.35770131616204        2.46854886534150     
   2.77032916343192        5.88964060062513        1.75319711591373     
  0.345736629932705        1.79673768323514        3.97238193346497     
  0.385594784056290        7.38004736204824        5.60875357556873     
   6.68136513789737        1.91568149298136        6.30682234184923     
   4.99377948359299        1.23857939900681        4.07499076247528     
   4.91503047631407        7.65793337203755        6.35067691019830     
   2.59572322392718        1.10712579201360        5.64629432568757     
   1.28114234209642        5.21368335162439        3.99484953033604     
   1.02240080118360        3.52610419759461        6.18808126462229     
   6.50877527783018        5.29213884645133        5.73785027608352     
   4.36208887455829        6.02618240985243        3.97668756315909     
   4.42441428956178        3.47502763589874        5.64411767575770     
   2.88907465811665        5.79194625111691        6.34772887809012     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.068148025086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171281574798050      -0.254583156225409       0.139676337565423     
  0.187466540918341       3.381095519353991E-003  0.220344513655633     
 -0.692474512542949       0.411327294937478      -0.154868891370359     
  0.204303403462599      -0.398922145494836      -0.261601827490403     
  9.779297650592524E-002  0.197467437576197      -0.357049102437146     
 -0.585975936210809       0.307660001269271      -0.385279629930721     
  0.176110315755081       0.717156379696638       0.117576511643892     
 -0.316873762384380      -0.475995261206505       0.565816449393442     
  0.203932636317527       -1.12242322686616       0.490312712138247     
 -0.422825259157587      -0.398322399182308      -0.330771442812064     
 -0.320436079241429       0.785013152407264       -1.00713709700287     
  0.411095860587483      -0.188455579476668      -0.107290544703038     
 -0.610870889790361       0.506321206414598      -6.608940634691327E-002
  8.915376977726662E-002 -0.428153207587543       0.591728204514155     
  5.125455142865538E-002 -1.511895637141616E-002  0.332308266354750     
 -0.891945989966776       0.594666293260793       0.305127604290515     
 -0.419984842348130      -5.927158298923009E-002  0.262923692825185     
  0.476641823685565      -0.758275128693677       0.299646347602736     
 -0.279886893260043       0.234693085178984      -0.368681813173949     
  0.548227584532676       0.161586402780164       0.352117982632394     
  6.892676812110507E-002  4.313431706342825E-002  0.177411786742457     
  0.767075104636283       9.378800175077465E-002  0.589359221794712     
 -0.241680871085656      -0.249843815345004      -0.560690254428921     
  2.456855707611567E-002 -4.108309456638308E-002  0.175976445466060     
 -0.411532463256680      -0.215303288530767       0.308886907567453     
 -0.102850094365201      -0.351023088597676      -6.241514275805919E-003
  0.335064638300638       0.575692078812728      -0.503817892809276     
  0.288687687322309      -1.323140803754841E-002 -0.153086262586978     
  0.671050935861818      -0.178315969502355      -0.222424165480535     
  0.287788108699561      -0.497174192520977       1.297359412713916E-002
  0.153660013464302      -2.490370410355924E-002  0.234732871425091     
 -0.296146325473339       0.118895303187074      -0.303066385921424     
  0.338821377903563       0.522550523073205      -0.297945439121380     
 -0.288000585647285       4.815097252911181E-002 -0.461310441279787     
 -0.707855190224197       0.666801209139873       0.356528733377651     
  0.170312527928630       0.277422703720746       0.356710117809121     
   1.40866360910602       5.397165670043144E-002 -0.524188193499025     
  0.845487257450283      -0.408227002624846       0.315662316183915     
 -0.562678941778078      -0.203996283915293      -3.528897429682436E-002
 -0.807844364448205      -4.216457910515665E-002 -7.646215841296494E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   34.6445172229232       -17.1983738190703       -10.1115886822246     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.52607614181683        2.43597226222432       -9.59943208358210     
**************************************************
     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
--------------------------------------------------
  2.314409929990821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15713645427356       0.243560736346182      -4.468522726301075E-002
  2.986334362336998E-002   8.01124951329304      -3.933234002935829E-003
 -2.288916934436058E-002 -2.363692364317363E-002   7.67283571178065     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.05272775580678        7.87128410397206      -3.873706894982007E-002
   3.09976683541570        7.62615334493637       2.221878070562468E-002
   7.02451727344231        3.78285968729702        7.60000851668833     
   6.59249238404546        7.38612904894968        3.82750515653827     
   2.83885828100127        3.70185186167471        7.63172839303527     
   2.40680214372285        7.24538622180099        3.84954254140978     
   6.65668164264415        3.36485950983516        3.79939423310813     
   2.64274472890540        3.22257903122732        3.79101906747253     
  0.721954823575461        1.34097209826331        1.98106768982083     
   4.89495605552805        1.49619214045046        1.86255552651028     
  0.678746070500258        5.34186748705629        1.95875972832420     
   4.80078154111577        5.50463616977705        1.89394109755960     
  0.742129322738470        1.40302579303659        5.82529307968908     
   4.74338159169261        1.48812846071660        5.74869645688630     
  0.645440338912700        5.38677862820422        5.72690276571678     
   4.75476474672418        5.49932581748404        5.68995591185008     
   1.08198315029727       0.981605977872509       3.687112694311215E-002
  0.408353009734820        7.16752173564487        2.26879007118786     
   6.92962296181640        1.81317677901703        1.63290251535792     
   4.51113647410317        1.80965838638027       1.854379312072997E-002
   5.17173016053050        7.68786412727976        1.55774054684336     
   2.61321643773692        1.00736413217674        2.31555886059069     
  0.331764177520761        5.65983385581020       1.141022202201354E-002
   1.00263237224966        3.49249695710970        1.57624452064779     
   6.73001182948280        5.08995343688858        2.23492507138997     
   5.00637670827365        5.17352827139313        7.62256201776949     
   4.36716743591380        3.43440150042691        2.23153010354157     
   2.88990619795211        5.71196447467737        1.52068599759650     
  0.475475459365552        1.69950775229285        3.88764690092095     
  0.379589569607069        7.31556577721732        5.39733276431209     
   7.00145592943513        1.84510132643019        6.17971682792824     
   5.21200278423802        1.44619699976412        3.81046232653902     
   5.07438310753839        7.62932448443958        6.10591969804050     
   2.62205173504270        1.12387127549360        5.48275018757225     
   1.06069049269642        5.03683584428270        3.83675067211222     
  0.921114525401363        3.42156855720138        6.09445491178435     
   6.71732447190523        5.30016351355992        5.33401939203163     
   4.56473092190266        5.92850510428640        3.77628055739682     
   4.49919988447391        3.42582990227671        5.50573181181032     
   2.85335349416750        5.78493063324960        6.07729316103186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.328030051052     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.174100214496451      -0.142967197985340      -1.036769238670238E-002
 -0.261652129914979       2.811411813588464E-002  9.536382999032871E-004
 -0.119692602088709      -0.258395182010344       0.403341603184244     
  0.448077297063495      -0.145296362020377      -0.138539211410329     
  0.419947777017876      -7.048192573307885E-002  0.306091581889278     
  0.163555078479434       0.112811040067515       0.146840340532341     
  9.341938103994941E-002  0.179313466098515       0.304722941289718     
 -9.277983535509866E-002 -0.607805366902466       0.148475693377920     
  8.154402903753720E-002  7.860207277807872E-002 -0.434638472032068     
 -0.923075612928441        1.48363887705474       0.417573802144712     
 -1.256235361473882E-002 -0.273764746859236      -0.651305218086178     
  9.282086755347049E-003 -0.536187487922212      -0.355293111318062     
 -0.103957955064933      -0.338441232619556      -4.062483902197286E-002
  0.120464281696577       0.716392097681668       0.219974759864844     
  7.018392430282161E-002 -0.151498263741424       0.412483013867497     
  0.300010929569475       4.663001457252144E-002  0.288048742928801     
 -0.337189015889843      -9.619490066379978E-003  0.208263244156315     
 -0.472536312773714       0.700015809355951       0.323510400897581     
  0.683222921137679       0.295474300277128      -0.191809969033190     
 -0.457978568866603       1.949592570520071E-002 -0.254110566906591     
  0.246162697882803      -0.892902927272741       0.225279219770791     
  0.102882386802749       0.387597676821087      -0.224543102129302     
 -0.159301051861255      -0.168157341220100      -0.174636542266980     
  0.236279206432211      -0.299404831994284       4.839170752169216E-002
 -0.463208583287881       0.767441653616527      -0.539700920025492     
  0.346711083073953      -5.290869731653995E-002  0.230224897242351     
  0.362080149862253      -0.535134995101371      -0.342595317861747     
  6.617852862095208E-003  0.280727733506377       0.495263675701360     
 -0.103376318430029       0.179666326145153      -0.112363888834542     
 -0.109699045832388      -0.440739735708463       5.319206335695407E-002
 -0.138680058960047      -6.260021454758484E-002 -0.486612810610261     
 -5.430525875133509E-002  -1.10910456011629       0.368114441607958     
  0.331409084847188       3.353177192468173E-002 -0.545513432432159     
  0.256618469247232       9.171421391465336E-002 -0.125519329252849     
  0.306706426185914       0.164097958087538       0.147892112245372     
  0.234270216440132       0.770390718673589      -5.208381253860818E-002
 -0.336576895280466       1.012884647187204E-002  0.438090738871720     
 -0.457288956442942       0.231168715631614       0.322117328353125     
 -0.261488318068699      -0.190239940041163      -0.333794989707700     
 -0.124949543189943      -0.304164226007758      -0.460060740729728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8987464695787        8.65608492230748        7.82384218130050     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.36491226553274        1.11698717928729        4.44095879462888     
**************************************************
     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
--------------------------------------------------
  2.314409929990821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03613588566699       0.371319641989443      -2.817721963147125E-002
  3.011629139532589E-002   8.06420742530505      -2.264836590889253E-002
 -2.298449887869089E-002 -2.373536744960554E-002   7.70479178019518     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97386546867488        7.94680178193942        7.60332741213684     
   3.11361060064525        7.65784001976543        7.58302398429176     
   6.97861519933243        3.91622054085186        7.52153623195879     
   6.60208036775468        7.51390294029070        3.72969288050837     
   2.90658421739098        3.75817104952970      -1.880456892873563E-002
   2.41817447134406        7.45470907671887        3.74556745580537     
   6.58982451865279        3.54673398011514        3.75080615371955     
   2.67405907909510        3.26328528934479        3.70548910192359     
  0.838827347774077        1.46480815062281        1.82662835366700     
   4.89053341355161        1.64414120032515        1.83684598490229     
  0.739501943433630        5.41172437830792        1.79049633957268     
   4.75929750454354        5.60186071976839        1.81400175744583     
  0.765669052783091        1.42454232874805        5.80320846992567     
   4.80142231719698        1.62036392122949        5.72339837495546     
  0.773030313520537        5.49722605123240        5.68461894206056     
   4.74541377605847        5.64064963028616        5.66725975928392     
   1.04314273404365        1.17327334384619        7.68512543502713     
  0.410306412778024        7.27197261434203        2.17753824053291     
   6.95664237685875        1.95785512582517        1.58554746517937     
   4.48623773944562        1.87094055684001        7.63944586717183     
   5.16188072240345        7.82027479161999        1.59166628817459     
   2.64646133535515        1.07620565789233        2.10306769091729     
  0.322489447065818        5.67270780619107        7.58010052573250     
   1.16448445736335        3.53687816031116        1.49816464247487     
   6.63622674089862        5.35535034795253        2.09813170797743     
   5.05396822912950        5.26886528072022        7.63996140565616     
   4.37528129773651        3.60863565809420        2.19220628544151     
   2.82133427851521        5.89345964789930        1.48634667638317     
  0.519384218310947        1.78690098715670        3.82850082779391     
  0.487025225029074        7.40772386616237        5.42947191621282     
   6.86873034107408        1.97239824085192        6.05629525409144     
   5.11524884074754        1.47262202145089        3.81654541062181     
   5.11870940126963        7.78448557172520        5.98150769338778     
   2.73737712505096        1.25151478483703        5.45202305788690     
   1.11927760306903        5.21030534321669        3.75884938801670     
   1.01775824929440        3.58604427048466        6.07909131783414     
   6.65387902934666        5.48020118649705        5.31932006170492     
   4.37632149455445        6.01123062059183        3.71855300665186     
   4.46281908503110        3.49761167033595        5.35595094721351     
   2.82080387107302        5.87299220669194        6.04845363171746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.193649906178     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.159012545879698E-003  0.643552324492791       0.140902816303228     
 -0.366061398635821       0.935093880820796       0.361029537651819     
  0.310309171365100      -0.538550781253967       0.403842717554104     
 -0.248240963573308      -2.913832624957605E-002  7.954996925853269E-002
  0.388431168988605      -9.194322015052367E-003  -1.11107504710901     
  0.379881184163046      -0.532053447171351       6.576025533875689E-002
  6.004264009134543E-002 -0.109087891599026       0.138355563697773     
 -0.625988338355099       0.141030639127677        1.21880318207238     
  -1.23116088796738      -0.224007644031586       0.568827642081222     
 -0.564302026999326       0.117750614164553       0.160697587126620     
  0.320444163372793       0.476635364715545       0.859727056308836     
 -0.457396213143764       0.577209453537688       0.673829970985462     
  0.397851991793046       0.450118646828124      -0.784343385760425     
 -0.318815087281017       0.248080233629073      -0.103883530519407     
  5.368762997093952E-002 -0.643692926965737      -3.946409251952904E-002
 -0.278055788632599      -0.107750450125553      -0.409727715131868     
  0.187044121896193      -0.786184569461356      -0.435875951088948     
 -0.185144552062272       0.177824704110705      -0.220342584016535     
 -0.249226208721275       0.685448646086752      -0.280768394684839     
 -0.128125464654617       1.635355044551495E-002  0.229478327757238     
  0.142244044883029      -0.334657423687564      -0.421589372828272     
  0.660047848597416       0.437132408578085       0.315733844358020     
 -6.254602939665947E-002 -5.336006117851207E-002  0.358636269680058     
 -0.538484079579880       0.293627075627004       0.423359434873031     
  0.355313457432744      -7.944412366672374E-002  0.302546045996841     
 -0.447769406832951       0.284416472261616      -0.540912192246018     
  0.627071105931694       -1.04936350884267      -0.599167894439536     
  0.479984420497660      -4.718741202191282E-002 -0.241129045670487     
  0.343259426221664      -7.038899164990502E-002 -0.352718672353613     
 -0.208995968577725      -0.249358881288514      -0.200653254458090     
  0.177096279925462       0.215232865002035      -0.127175882071624     
  0.391164647610656      -0.362013699500657      -0.611614673046586     
  6.633253604683942E-002 -0.181057161085886       0.189186509951377     
 -0.650480664571278      -0.263006488071877      -8.161140789410658E-002
  4.825686048852292E-003 -0.184231382925587      -2.575159353566539E-002
 -6.089193662532174E-002  4.370175453987635E-002 -0.281802837751811     
 -8.031122799496970E-002 -0.246648245912743      -1.436633392584576E-002
  0.566702942536569       0.136685301125447       0.249560482362511     
  0.267793695652550       0.379184937577283       0.334935491597802     
  0.453398708104852      -0.154692778698057      -0.117711292722617     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.843637507351536       -8.19706181699588        9.06976211591300     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0903451131654        4.44317337242089        2.18779438588485     
**************************************************
     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
--------------------------------------------------
  2.314409929990821E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04016653172218       0.364452323219916      -2.554579785063185E-002
  3.011695929441202E-002   8.06079369995826      -2.715364613416943E-002
 -2.297267696698369E-002 -2.372315933404967E-002   7.70082887595144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.97760801604362        7.93965357732292        7.59649247457810     
   3.12010004500074        7.65760714623781        7.57532395291094     
   6.97630918829387        3.91508079532791        7.51599081742195     
   6.60591721978391        7.49596750007120        3.71855914359640     
   2.90965781672304        3.75028887165640      -1.726269141408050E-002
   2.40920694389100        7.44728900361557        3.73734212719673     
   6.59742720971875        3.54233243130876        3.74696950188231     
   2.68000837886190        3.26560229145784        3.70232364948819     
  0.831380902319825        1.46825565390755        1.82400007159799     
   4.89245202264355        1.66107872720476        1.83777459586101     
  0.742005861029686        5.39911309997687        1.78152964881417     
   4.76616952972269        5.60330963814438        1.79864506718347     
  0.768638157517009        1.41947256689813        5.80165417277154     
   4.80912089779614        1.63246005532285        5.71321151809175     
  0.780820963500299        5.48309840103150        5.68767733545898     
   4.75038237491323        5.63877504330213        5.67332119059597     
   1.04791158093201        1.17656755547383        7.65755495707861     
  0.390928584150608        7.26426919180985        2.17643645852920     
   6.96186020466378        1.95465400210877        1.57904256639013     
   4.50942883799834        1.84905831780723        7.64398114959299     
   5.13941707862834        7.80089412788717        1.59825267359522     
   2.64469531215279        1.06236005711828        2.10366003241267     
  0.316690011215177        5.68314900071680        7.59801738994542     
   1.15674533628046        3.53387701293034        1.49141559909986     
   6.64276155109023        5.31736923193337        2.09868980653269     
   5.05152772381333        5.28194834260121        7.64105827995730     
   4.37924223280284        3.60404829693338        2.18067588266263     
   2.81929639076527        5.87206736228793        1.46108172246255     
  0.548229319442743        1.78377257598093        3.86145025155047     
  0.471784394147610        7.39819591061398        5.44006082203277     
   6.87504533690004        1.95545622093577        6.05598512918967     
   5.11256321302247        1.49658386108784        3.81433121161077     
   5.11939404711296        7.77420995975495        5.99842237644759     
   2.72739738943140        1.25381296677504        5.43180326380296     
   1.10924983833670        5.21902100799706        3.74286018805603     
  0.995411540508956        3.60220418486280        6.08095052477055     
   6.65409021629124        5.47706769008615        5.31762063098434     
   4.38678983207143        5.99425583305546        3.71968948089670     
   4.49289885662994        3.50535096687480        5.34674795461524     
   2.82124140903415        5.90067111278156        6.04266860360499     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.149207114133     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.102703852208594       0.695195833650662       8.852842932452218E-002
 -0.334096371510281       0.994846069343974       0.390833733164000     
  0.297595825556790      -0.606061327988057       0.368532049849818     
 -0.313306577427759       5.686983111588259E-003  0.201804569350687     
  0.388821118992971      -1.577067420057079E-002  -1.07325142337130     
  0.427276253512838      -0.512143973692432       0.127895418032835     
  0.127297583440199      -0.104201538908262       0.222734764136559     
 -0.597874780555144       9.713588850123915E-002   1.18991794413106     
 -0.966459463243935      -0.353425887698287       0.463765803340660     
 -0.524305964265647      -0.310118316484021       0.176295599790455     
  0.242551926137302       0.697591558539663       0.965059020765732     
 -0.510019066313528       0.588892066868883       0.952989898812899     
  0.298619280753254       0.418998229037102      -0.885300752499266     
 -0.273464329154244      -9.003270095320168E-002  9.401308465467448E-002
 -0.124020432832673      -0.210644406101287      -3.221572577884907E-002
 -0.281231497112057       2.776871689090150E-002 -0.566465649624257     
  0.208661700574778      -0.719080787029367       2.833012066029789E-002
 -9.574552928814167E-002  0.190301331627028      -0.240754425672468     
 -0.229720834086357       0.687358888994787      -0.165356311372278     
 -0.276988746583054       0.264631901899466       0.104519590517028     
  0.273938073098715      -0.177277221465902      -0.368170791521487     
  0.490754507070909       0.577792231219729       0.241791572322166     
 -1.365942515319372E-002 -0.220815609825106       0.127759098881199     
 -0.429670949414411       0.187656743197651       0.414136482079826     
  0.275423505905593       4.243531360023528E-002  0.221715268084046     
 -0.370225537078357       0.149623569843572      -0.720867409463773     
  0.522565372403891      -0.985377832069816      -0.613182767961911     
  0.500392480102999      -5.437768113576422E-002 -0.112712520369945     
  0.117186503092363       5.335608087137703E-003 -0.727895404170585     
 -0.135969820956643      -0.304122670456416      -0.299981586952042     
  0.217358317047655       0.313646235629100      -0.113233120614082     
  0.446543411544736      -0.495148867777743      -0.717809408973157     
  3.913441581145351E-002 -6.247348951237362E-002 -2.602680446903990E-002
 -0.476858565931085      -0.188108260494539       2.158331399708674E-002
  8.683434136380906E-002 -0.320804555687910       3.753068583512583E-002
  0.139737102092179      -0.116367121697386      -0.241979686191560     
 -4.951965327318809E-002 -0.266355704734012       3.932529074867983E-002
  0.472173575333931       0.169296164651177       0.188993392177412     
  9.484996399620024E-002  0.418644676624304       0.439448267534556     
  0.437205924978892      -0.430735920181514      -0.200419943339231     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.825993756318904       -5.38973632255671        12.4161030385700     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.08743403030494        4.83681922615566        1.56590337389994     
**************************************************
     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
--------------------------------------------------
  2.312303598143031E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09864457756884       0.297517690527108      -8.066854047617582E-003
  3.004385030544911E-002   8.04848048030338      -1.799135369023982E-002
 -2.296599915741324E-002 -2.371626336988818E-002   7.69859036141464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04053265726893        7.97760296451479        7.58349834199338     
   3.15440576590156        7.77171548834293        7.61685919262704     
   6.94185778980363        3.88131499157663        7.58923280477315     
   6.59110925233891        7.34134160141828        3.73705641418089     
   2.96854706684463        3.68293721091558        7.60593027944291     
   2.41274366180645        7.32041246951443        3.75425858463548     
   6.74618968996852        3.49748552292650        3.75795530766368     
   2.68453063051145        3.30310505616459        3.79883983317554     
  0.771313204117038        1.44249233185224        1.84447883561775     
   4.80695799272418        1.55852377811439        1.82408296316132     
  0.759781709492580        5.45623291974769        1.89467591027767     
   4.79515714389849        5.62449797238122        1.83768892945601     
  0.831678152387315        1.42908541069815        5.67135993660939     
   4.88202557054680        1.58626895588503        5.63137708970856     
  0.775981630549814        5.44057610928116        5.75063590471831     
   4.80157824520812        5.67289237264897        5.62865340996346     
   1.04642631589089       0.849990822056630       9.856429472172225E-004
  0.454645873775212        7.36165311517396        2.17961686716312     
   7.00721984227858        2.03947666173011        1.42303355353377     
   4.44030400499538        1.75920728117571        7.56997776170562     
   5.26332135590548        7.82331627677171        1.45579597983243     
   2.71777687737857        1.22541848724149        2.19977918557313     
  0.312253857622835        5.65177550026910        7.63907855126345     
   1.12168201995721        3.59029202482869        1.56842233628500     
   6.72172256125711        5.47821237303733        2.18818545650739     
   5.01651297434271        5.32915338317936        7.62884538686568     
   4.46892490380626        3.47877736330463        2.15663874759932     
   2.90435346410669        5.99783404365791        1.61333357415840     
  0.449818599244957        1.81291734286623        3.74850114771921     
  0.462182782499782        7.40461310172775        5.24848409333632     
   7.02095381014654        2.04549058773701        6.01357922284374     
   5.39879729562175        1.42181809540571        3.75271139340934     
   5.19706185717201        7.76820136178237        5.88352004484295     
   2.71611117623350        1.20033653737342        5.36520871924572     
   1.18272819347859        5.18865513597240        3.82015067454727     
   1.15526211264586        3.51034517966422        6.02080592103163     
   6.76398441336376        5.34590353006053        5.34745575138952     
   4.50322787194748        6.10463232457592        3.72063424374639     
   4.52042522440024        3.40331098255488        5.38482821139684     
   2.86823645248021        5.83712054602310        5.94540357615159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.187765378148     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.335404600309812      -0.102591457680659      -6.348626088506980E-002
 -0.498427234049158      -0.865474342639491      -0.164084285228034     
  0.636347121117029      -1.783479699642023E-002  6.085070284103223E-002
   1.03719409650175        1.19555289597901      -1.544866829494615E-002
 -0.150901070887675       0.560076898294523       0.238179738832274     
  0.355910083249943       0.613463802833112      -8.532293278738473E-002
 -0.721860880269347      -7.234752241934995E-002 -0.176657543922092     
 -0.199181204788951      -0.328864831885400      -0.329195113696981     
  0.291822239698145      -0.100356403142749      -7.198548452801438E-002
  0.469853459491322        1.14401792961036       0.859327577793135     
  5.381800642744377E-002  0.244654373708574      -0.626149907484537     
 -0.292321523301334       0.229877365421199       0.385061383475289     
 -0.697359801845871      -0.142814646225231       0.505480839358827     
  1.529481490501936E-002 -0.329538333059137      -0.135300003066263     
  7.986532686005010E-002  0.303689733197679      -0.388827206156668     
 -0.236621516200637      -0.459569514643776       0.512816521132607     
  0.383575307724671       0.715957716430347      -0.693411840681222     
 -0.213246542304536      -0.297428338193237       0.106398324123111     
 -0.140703222871049       0.145357849895202       0.122939367620054     
  3.029409053634865E-002  0.524351157664958       0.137040555579847     
 -0.334380307131478      -0.515723071772250       0.219112938077157     
 -0.181312501437129      -8.652353187421277E-002 -0.182840804877700     
  3.526531939259442E-002 -2.047603513715738E-002 -0.328942796237267     
  9.601148580723833E-002 -8.996479398900928E-002 -0.212077064742726     
 -0.160481487324634      -0.902159583720170      -0.244565382879709     
 -0.149853115291520      -0.302951015880506      -0.468834236859561     
  0.168337333159300       3.177857871923569E-002 -0.371518061137195     
  8.742636098513804E-002 -0.413854858099499      -0.583651544330390     
  0.982842447723026      -4.269555807637940E-002 -4.443320734973292E-002
 -0.132544070899486      -0.580095849283174       0.859087958359097     
  2.143691467209648E-002 -3.253982828328736E-002  0.147913795844114     
 -0.443140721316754      -0.106688224424915      -0.265651794053508     
  8.700515880868891E-002 -0.269946389757547       0.409806126096012     
 -0.169271560469198       9.779319331588213E-003  8.659845468947236E-002
 -0.360640454473779      -0.273410264151238      -5.094029536936693E-002
 -0.145905818791777       0.163469477385163       0.127695379909901     
 -0.456684598987707      -5.945874757659878E-003  0.170048129977281     
  0.187510977463639      -0.660959232399684       0.165536378968147     
 -1.533742873776623E-002   1.06569498649876       0.109217644013210     
  0.325361511408065       4.177154900779349E-002  0.294375244304689     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.16091313650317        9.70274918389869        3.61267269839736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.846708947540394        4.62314442475834        2.82994903743282     
**************************************************
     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
--------------------------------------------------
  2.312303598143031E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10215587965265       0.294982756090969      -7.226845250324767E-003
  3.004378306461743E-002   8.05023741739270      -1.576567508899105E-002
 -2.297647810424921E-002 -2.372708464794983E-002   7.70210308117646     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.04703236146003        7.98751163136461        7.58358264234918     
   3.15195766566143        7.77590136025427        7.62266661571317     
   6.94191988160231        3.88167237296040        7.59970313989549     
   6.59458638156093        7.34251263237971        3.74844776439470     
   2.97248991515197        3.69118802324471        7.60292283741404     
   2.42104102925063        7.31618388730083        3.76266773850797     
   6.75429248048770        3.49506640046828        3.75837637601797     
   2.68342534770395        3.30490952404567        3.80719412029155     
  0.788705463671923        1.44169670537363        1.84178508680413     
   4.80399595764204        1.57268541592622        1.83747583000352     
  0.760793454815956        5.46733848440551        1.88932554856342     
   4.78892591834146        5.61568088490078        1.84098904104311     
  0.824819764521731        1.43276805122448        5.67441894482974     
   4.88974382346655        1.57529725515605        5.61878570604896     
  0.777980929618496        5.44281769654622        5.74204371428733     
   4.80088403770449        5.67272237633381        5.63420247781017     
   1.02047957849192       0.823956743277344        7.67108527169238     
  0.450822615653863        7.35021445362534        2.19684461688270     
   7.01918141862266        2.01700439812559        1.42307717544847     
   4.44475926944900        1.73864555946648        7.56737778444052     
   5.26529220026595        7.81773763502435        1.45567968741164     
   2.72494033884118        1.20247079575684        2.19427697221752     
  0.312149559625402        5.65874361402151        7.64764619477454     
   1.11530243944703        3.61209272520963        1.54979300879238     
   6.74909888899257        5.49867605349477        2.19871197094010     
   5.01333164957721        5.32139787111430        7.64409328023129     
   4.49093440801251        3.46081829428023        2.18219583248242     
   2.90739757917894        6.04369926450879        1.62333142956612     
  0.444474332927604        1.80548482144992        3.76764386536997     
  0.465745668025191        7.42066693341220        5.26704823257951     
   7.01108109013737        2.06485907522937        6.02277950808366     
   5.38583999058117        1.42979989080218        3.74224220435766     
   5.21718406667741        7.76816083077282        5.89947351633027     
   2.69532388349180        1.18983086794735        5.36969182822946     
   1.15016891016165        5.19386890002626        3.81248715095831     
   1.16122839815146        3.50800785250272        6.01270928404778     
   6.76772167362309        5.34028454355632        5.35890619224145     
   4.50400083547309        6.10941063257487        3.72066552853208     
   4.50965352079459        3.39101386631643        5.37510497981137     
   2.87528284698187        5.84676173532339        5.98148025885585     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.141115256512     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.211461144241573      -0.187403612069736       9.261804511398257E-002
 -0.397819085050042      -0.802699179384661      -0.123381868347044     
  0.711621256549382       1.994793955348857E-002  7.497829548126510E-002
   1.07912679136013        1.16756685542293      -0.187287660271134     
 -0.180933745279597       0.423692516456926       0.158029581953507     
  0.211666310301674       0.690207402970091      -9.927408265636534E-002
 -0.698967705006846       4.638643054911182E-002 -0.149881580363542     
 -0.281356142566582      -0.363946789288312      -0.297596198576216     
  4.398248155970522E-002 -0.166865835398197      -0.136848678354114     
  0.624335645274328       0.425199669600242       0.511997328611028     
 -5.453967348863100E-002  0.301539376358158      -0.614551371537821     
 -1.421729315407158E-002  0.529632790965401       0.488118481527164     
 -0.696229230789142      -0.207604614567603       0.532744120649256     
 -8.663745397691339E-002 -0.194954325455715       0.104279303334624     
 -5.539837195266599E-002  0.361351176561308      -0.108411252795979     
 -0.108933272342486      -0.450715302526732       0.568436337599089     
  0.399803648792433       0.831538773274557      -0.394449957208776     
 -0.125863193640889      -8.317487658205740E-002  2.933338789259343E-002
 -6.487198508465226E-002  0.289668537525917       0.162477422547625     
 -1.313438616405558E-002  0.803159123329659       0.197473170908646     
 -0.356368313394354      -0.238122791280607       0.315541223103028     
 -0.260381149245698       0.120182202862313      -0.141885533691636     
  6.726794903382352E-002 -4.856851416444059E-002 -0.431607570521984     
  0.236513938942532      -0.312758104200923      -0.141364332962186     
 -0.488078647973441       -1.08904801024421      -0.288510335794892     
 -0.157979763447168      -0.400385856350589      -0.558315989816776     
  1.874475945489211E-002  0.355571760864397      -0.472045324483276     
  5.105872357973337E-002 -0.709114212233087      -0.560322692503949     
   1.04790057733791      -1.632083894805853E-003 -0.250294268666322     
 -0.177916033719832      -0.692518861147943       0.741230047250837     
  0.101397748345408      -7.752249485467540E-002  5.458147855241136E-002
 -0.346111303130253      -0.257740960700031      -0.125123307566698     
  1.643831585474434E-002 -0.319207565674343       0.212421192498438     
  1.545761659672573E-002  7.144227623032920E-002 -1.867152209673280E-003
 -8.708955345567382E-002 -0.359310515571218       2.697267025069530E-002
 -6.731771724652857E-002  0.215753847349532       0.145935440070526     
 -0.529239636705006      -3.082802120119246E-003  0.157579946015352     
  0.191861024845756      -0.756371026413462       0.299634253743013     
 -5.244914876659961E-002   1.13516917007633       0.164237419329725     
  0.253137184334826      -7.976185822477179E-002  4.763955520340083E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.21334017844725        10.1592548127395        2.58521615933222     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.26151007759220        4.42034908943236        2.87854931706083     
**************************************************
     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
--------------------------------------------------
  2.312303598143031E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03673348297379       0.438145587549908       0.146481582513118     
  3.002305322250141E-002   8.08653289808063       3.672163903737831E-002
 -2.294507320521354E-002 -2.369465379886060E-002   7.69157562923306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99655671773642        8.16316217952011        7.78735293374792     
   3.13722364712062        7.84196551327606        7.75062338320713     
   7.14772615475839        4.05999315252656        7.74199778861434     
   6.65172112441972        7.67570056706034        3.84975783754294     
   2.94502922997364        3.98149737437421        7.70138375303639     
   2.57317101454158        7.48099257670267        3.84384674909945     
   6.47610983452419        3.64709616440073        4.00057564662297     
   2.60711925065414        3.36902226813917        3.72832612694387     
  0.755925488644478        1.42904820767093        1.93367462074658     
   4.72738135527665        1.78397825833611        1.94051958712960     
  0.737248497393684        5.56604884217372        1.95120857548964     
   4.90037463925667        5.81610983463898        1.95586796731454     
  0.773032680354698        1.52230354933633        5.72201605522168     
   4.74845936912753        1.77042107006919        5.79323196710710     
  0.819477364122891        5.55874148927299        5.74787503981258     
   4.87105370613620        5.83128767501536        5.80009073201508     
   1.05098052848608        1.11304957767312        7.66715070994116     
  0.531596851640477        7.43326206331168        2.30279572992361     
   6.93469306914621        2.18060649561901        1.61061364863514     
   4.20725029213587        1.90637092554915        7.71957500168165     
   5.13452319117460        7.94368297178710        1.68020579548478     
   2.68094915723946        1.38567763999257        2.22825076341228     
  0.452558677877987        5.84097399449041        7.67181827595343     
   1.26500170960915        3.77185484767527        1.56845116299481     
   6.77304619537548        5.48373756984587        2.19275108725217     
   5.06203267488528        5.33053598487132        7.67730288700953     
   4.55145392870002        3.69482529638074        2.27472092484715     
   2.99369675121751        6.00110009546671        1.61390494999796     
  0.489027292169622        1.87854429290918        3.78777129921911     
  0.357175978157203        7.43568135929525        5.48002466987607     
   6.96473108406556        2.11808518465933        6.17181788339658     
   5.15733023018367        1.48993049150301        3.86937898340123     
   5.18407835710553        8.00013167658296        6.17107003914262     
   2.62966093416332        1.33727348888449        5.36004867603432     
   1.18846193539900        5.34505782028143        3.80780806273262     
   1.11232445665337        3.56913107305658        6.12236187846745     
   6.74629533682286        5.53575638866963        5.45586465732529     
   4.53357068648175        6.12220223078640        3.90724791667443     
   4.50857275753593        3.61509454513545        5.37490338384385     
   2.90729657105595        6.00933448233744        6.07152093709736     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.175665134666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.476350539429084       0.477371692165425      -0.532853545771583     
 -0.871000047891777       0.181375798973723      -0.395815047783237     
 -9.253258196833621E-002 -0.325100333058683       0.454852220984035     
 -0.141097902416948       5.026976958511101E-002   1.11687606419820     
  0.335434254904143      -0.151058677876798      -0.376895659277835     
 -5.372861252454836E-002  0.149595716356196       0.325762080000640     
  0.459880660840265       1.938474971639789E-002  -1.04899554035392     
 -8.943848322217762E-002  0.110372778098583       0.735437806243202     
  0.126812385752476       0.664855682699579       -1.02187640478688     
  0.717513392656027      -4.099763628537395E-002 -2.736074824664485E-002
  0.931017506190727      -0.310231529213944      -0.655411777302584     
 -0.811131371811776      -0.671037708092882      -0.382741363498824     
  0.474542824655404      -0.362673911057343       0.215312781651892     
 -9.370593967339071E-002 -0.498042812692329       6.671069025847494E-002
 -0.248953396298981       0.130840366850332       3.634077715857943E-002
 -0.670240300699827      -0.329262812580447       6.692561775148347E-002
 -2.684787314077835E-002 -0.294085568646044       0.195466811765630     
 -0.286173822807575       0.301861507715797      -0.267913943673145     
 -9.452912380347386E-002 -0.147071804968657       0.296456938618655     
  0.671452946256856       0.535976721301153      -0.223256740470614     
  0.107915841722036      -7.851974634602203E-002  6.650397862823808E-002
 -0.148120982448007      -0.646638458533268       0.300387689016288     
 -5.960858608619300E-002 -0.330999785316750       9.939868202116230E-002
 -0.715682112162707      -0.326374348176772       0.291669244137819     
 -0.160034884947856       0.427874325850326       0.611453199930139     
  0.317988930333404       0.408062967063297       0.166306644153453     
 -0.240720643153273      -0.468077608780959      -0.158182606854783     
  5.918086252936264E-002  0.423783780049146       0.241393113470021     
 -0.179189544257898       6.647942719141932E-002  4.002902968626711E-002
  0.439008188833711      -9.300924077072530E-002 -0.500074528461886     
 -0.909841156379933       0.593081014502600       0.111917990468970     
  7.409308357003294E-002 -2.884462834696623E-002 -9.500246265709078E-002
 -0.210149470230115      -0.504254501450445      -7.885038269245352E-002
  0.378948763098922      -0.509824563777427      -0.121887420381114     
  5.740047284340243E-002 -0.136626952693534       0.362329294063152     
 -0.105262015901420        1.00177928658579      -0.426402112174332     
 -9.199596427931636E-002  0.118210263116060       0.282855636559238     
  0.652751584445633       0.308111025729273      -0.330534109249947     
 -0.301875650009468       4.246204872353140E-002  0.528318535357698     
  0.309041414039110       0.226547336185108       4.079956532005632E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.5062550641444        2.18781734380821        10.7564821797871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.54546675193676        1.58610010833321       -15.7381462754130     
**************************************************
     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
--------------------------------------------------
  2.312303598143031E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03335025969789       0.443167993141187       0.145797039251479     
  3.001755200588847E-002   8.08622275588875       3.818397085331079E-002
 -2.293173759532796E-002 -2.368088253490887E-002   7.68710530782270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99702195241898        8.15937237733450        7.77998026200777     
   3.13477748163057        7.84238817266920        7.74504543199492     
   7.14996963803082        4.06850011841690        7.72996262042920     
   6.64642801131487        7.68184251708506        3.85174624998331     
   2.94763673826067        3.98264926731973        7.69784386622142     
   2.57593258382790        7.49096278758424        3.84545502383074     
   6.46346144188478        3.65645699608654        4.00446365605299     
   2.60814771094093        3.37117904762251        3.73403433338355     
  0.753958950069724        1.42366693493400        1.93083744380701     
   4.72491497325383        1.78464970416896        1.91924469654773     
  0.744893710203084        5.54788300243080        1.94634236942897     
   4.90161742054067        5.83349035443759        1.97009432124083     
  0.764204467942209        1.51595919054828        5.71199602811796     
   4.74226428180953        1.78614548845494        5.78632685304236     
  0.847124310136671        5.56842630705921        5.75482472548717     
   4.87582616006688        5.83741809642442        5.81318243934316     
   1.03929788480394        1.14285801291073        7.68261800341620     
  0.556213216326759        7.45021313478618        2.28828025416140     
   6.94758571262814        2.17749320810717        1.61977317561002     
   4.20606897098749        1.93823623943431        7.70313071945337     
   5.13056325786103        7.95529602998341        1.67687327454734     
   2.66377637053489        1.40607101271649        2.23192212792214     
  0.456895740788738        5.83297561554715        7.66342358228054     
   1.27864578733527        3.77222140593135        1.55583026841717     
   6.77247447628397        5.50696479038259        2.17756138068114     
   5.06002483985636        5.36051498617380        7.67950928186437     
   4.52604744969957        3.69802652688891        2.26957023732796     
   3.00763820075212        6.00324756656404        1.61074821878070     
  0.485754447216650        1.87146448948589        3.79355756923586     
  0.345354900271679        7.44728157225104        5.46917865527312     
   6.95737296899062        2.10607414997293        6.15683404144644     
   5.13639643142901        1.48740052079312        3.87235711571169     
   5.17319825080356        7.99001978226533        6.17846126378980     
   2.62640005183978        1.35028153976102        5.35304659262649     
   1.19161670325890        5.36469807077344        3.82241951992694     
   1.12964775517768        3.58461850160385        6.12356119132898     
   6.75731413211408        5.52843852940182        5.45847065794612     
   4.54948843056712        6.11190522833015        3.92171499364964     
   4.50938018874560        3.61319508362405        5.38008122736192     
   2.91246027209528        6.01934083861178        6.06516953714159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.108954917872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.462312901941496       0.507696468189263      -0.469619635061105     
 -0.857306303199665       0.281857415252536      -0.347949201849065     
 -7.092362116890917E-002 -0.378988932844005       0.455963389448325     
  4.175256165877081E-002  0.103273034167555        1.03672305584926     
  0.424539809480355      -8.862175770027642E-002 -0.369617131476946     
 -4.396796195960546E-002  0.154513725766019       0.234820486462995     
  0.527282488381616      -6.113479289211429E-002  -1.15583748855681     
 -0.169677591655329       8.639305162252643E-002  0.677777715713213     
  0.137700509041971       0.731830662172601      -0.828158167096615     
  0.656383889094814       0.176224635899638       0.243914454243683     
  0.898411095121019       0.241580779304437      -0.436690638617730     
 -0.848046401847093      -0.814430517118137      -0.571576899982216     
  0.590022178436270      -0.283127368702540       0.296586483520458     
 -4.786888151331659E-002 -0.906928293993158       0.162855286581874     
 -0.445049199799716       7.940105698340483E-002 -7.396585016210115E-002
 -0.562306395226689      -0.253745808747599      -4.476994564504847E-002
  8.420379369786621E-002 -0.425204797533036      -0.132488671425709     
 -0.396958668098708      -5.807542265034868E-002 -0.202329989099795     
 -0.386558375239046      -5.023937794643992E-002  0.228607256468365     
  0.695482322619746       0.245521476638332      -0.158778770865444     
  7.064771311135809E-002 -9.093295405777244E-002  5.352015348030326E-002
  8.988074007590133E-002 -0.774416514283986       0.257503605294858     
 -2.617184029496643E-002 -0.255487935673587       0.102528901389899     
 -0.866299039202320      -0.349655842757238       0.461165332099901     
 -0.100196792783130       0.339958892333748       0.703107454385013     
  0.407642112734860       0.303221845970911       0.221982870504891     
 -3.354911362439508E-002 -0.505350181441168      -0.150078557039920     
 -6.307226936368687E-002  0.514737363864226       0.319218719634796     
 -0.236187459760152       0.156141474743835      -7.801770263365716E-002
  0.551560228102618      -0.185195023458665      -0.363099942492632     
 -0.978981676003719       0.721067812726086       0.178865345794519     
  0.126229593070128      -1.482002919353686E-002 -0.213616476942487     
 -0.215054844862258      -0.286779864535683      -0.105207506439800     
  0.344896852141670      -0.589795160018453      -5.859018188116129E-002
  8.682045005656307E-002 -0.224060207457671       0.145303617353080     
 -0.207590038297289       0.910428267706360      -0.472717064908973     
 -0.193110297737665       0.131021587108053       0.339684801605067     
  0.578999115369527       0.387551672758572      -0.479335109229068     
 -0.306022607878920       0.241620853049978       0.485961578631214     
  0.261637419175371       0.263719424816763       9.176452451969917E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.5689581282236        2.49761022990201        14.0677170074630     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.97162620404319        1.45657807459388       -15.3995518023999     
**************************************************
     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
--------------------------------------------------
  2.312303598143031E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03009982077288       0.447092721771993       0.143969281823926     
  3.001902691639895E-002   8.08714012210322       3.883794617545746E-002
 -2.292015795153942E-002 -2.366892460179239E-002   7.68322361587249     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.99890759082663        8.15695705652381        7.77058192185804     
   3.13112505729340        7.84410986374625        7.73862346384104     
   7.15184789280021        4.07549412366079        7.71794028677436     
   6.64091894493029        7.68850983730419        3.85476458673372     
   2.95097859683867        3.98340438075426        7.69386450925651     
   2.57894350322668        7.50162281307287        3.84722064512766     
   6.45218861650599        3.66573812412804        4.00502091463308     
   2.60899220871119        3.37357107284895        3.74070836494218     
  0.754187508850675        1.42092355074515        1.92465068354248     
   4.72474527115462        1.78537078055558        1.89841202064241     
  0.756459288190110        5.53059083562425        1.93821383738987     
   4.89918668260118        5.84713761867916        1.98026122914247     
  0.757693190969969        1.50864134476167        5.70404909260348     
   4.73534770189123        1.79719463783681        5.77922741339852     
  0.872521138521365        5.57753681160469        5.76092597715771     
   4.87740954309260        5.84236230958858        5.82531885404793     
   1.02846535232936        1.16532271926972        7.69814747111940     
  0.576861380842493        7.46761146886480        2.26839141254558     
   6.95626079367490        2.17299144802937        1.63437590082511     
   4.21730997394529        1.97286384337353        7.68294539142360     
   5.12822565064451        7.96442151478909        1.67429486144671     
   2.64530523581100        1.41382395882954        2.23538950876963     
  0.463553389990271        5.82030733521054        7.65767880010215     
   1.27910039220344        3.76639859241714        1.54949761851478     
   6.77105801841452        5.53318277968595        2.17011120742693     
   5.06363455832669        5.39260122991740        7.68177921689893     
   4.49875308492357        3.69220266846296        2.26459624654050     
   3.02342282138747        6.01377734896333        1.61264671938433     
  0.478599849901261        1.86712292298568        3.79801240563123     
  0.342830243177929        7.46053984399806        5.45490450178231     
   6.93659526954323        2.10772392735649        6.14345474175828     
   5.11811085750858        1.48577111934992        3.87332981894840     
   5.16015494089809        7.97702817461480        6.18275223967846     
   2.62612524735826        1.35675306313657        5.34390483237439     
   1.19773713339515        5.38022746747868        3.84277867722361     
   1.14527417039394        3.61258159755987        6.11815334453321     
   6.76297777952835        5.52025511829576        5.46550633149217     
   4.57379359054024        6.10778595618487        3.93032952781676     
   4.50690081005596        3.61419269562402        5.39368918479992     
   2.92051717157411        6.03200651991421        6.05851462746203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.097849594444     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.412542795701471       0.499770516122295      -0.385534761235564     
 -0.796332177212344       0.368596543111951      -0.285120547997707     
 -8.566035928867163E-002 -0.407159089916394       0.460721829145857     
  0.195010667505618       0.135389566674449       0.914381219770254     
  0.466660222323936      -5.909753148495544E-003 -0.327704926379331     
 -2.917976249105396E-002  0.135023844997793       0.132016706457033     
  0.569453393311445      -0.117365868025973       -1.20105747821808     
 -0.255344034854803       3.608643938120865E-002  0.634609311845796     
  7.934397285369586E-002  0.775548385938955      -0.528156403072373     
  0.604974006443296       0.286006324427208       0.477947738826803     
  0.776444545090825       0.753948136541514      -0.136444826041207     
 -0.721435994616313      -0.867486286187657      -0.673112788541204     
  0.524581797344451      -0.177361599646287       0.319421112063842     
  3.319089292229088E-002  -1.19331851411514       0.219000627734200     
 -0.626504795777843       5.876794068358833E-002 -0.171576189189327     
 -0.413913153546947      -0.191893209234472      -0.199335237434642     
  0.168481151870784      -0.485614686439586      -0.524210553661920     
 -0.470770853836141      -0.375127132703487      -0.124588659610418     
 -0.643329191918453       3.635973932624229E-002  0.109908943799515     
  0.635806831709278      -5.338861454599743E-002 -2.673109301031170E-002
  4.407193593099045E-002 -4.945570919253571E-002 -1.961907584272803E-003
  0.376222859514156      -0.809225083298161       0.203788243657251     
  6.812837618856573E-004 -0.126137502149596       5.642224631925618E-002
 -0.856272055669804      -0.403156543355825       0.520065080524043     
 -5.476484423606619E-002  0.232009744869255       0.733175464446682     
  0.413411972655804       0.169286855714904       0.326752581480585     
  0.132941399402948      -0.442148351138873      -0.156600401017450     
 -0.258713889967446       0.494228658084363       0.329379963084748     
 -0.233530888762970       0.224071591145726      -0.153822592451669     
  0.598823960386963      -0.274651897064843      -0.185964188468582     
 -0.784872378148295       0.728754648214720       0.223091740565651     
  0.147659837621418       5.493875078127087E-003 -0.291816786081016     
 -0.179449703832121      -6.308778245377568E-002 -0.116363146547195     
  0.260830082733169      -0.600136462804788       4.875617869252873E-002
  0.111215527275166      -0.268406084730884      -0.147475456904439     
 -0.240659960487100       0.707151462571633      -0.451498305959807     
 -0.243557018811549       0.152571042509685       0.378909505975057     
  0.447515932042799       0.417430795555760      -0.567335387578942     
 -0.328090889183761       0.409073424010828       0.373594085261725     
  0.207224883582885       0.273671011924420       0.170642344994146     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.1787894930821        2.18828705464370        16.0895388688891     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.51463382800065        1.40133150121965       -14.5053401814378     
**************************************************
     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
--------------------------------------------------
  2.303564517169251E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07732901109152       0.439652325290469       3.084092981657832E-002
  3.023935125557291E-002   8.13227158956236       2.128727988868986E-002
 -2.308041026443658E-002 -2.383441211398857E-002   7.73694289471640     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.16899161333775        8.11722369093722        7.68435888776903     
   3.00709546180743        8.03087350889654        7.73342364386957     
   7.22750360455549        4.10732658940744        7.68812196309141     
   6.73012478915442        7.76758118768216        3.88615991266508     
   3.10695858925048        3.99035951180701        7.70118696165338     
   2.70554110324199        7.62812276691055        3.79882994180278     
   6.49888518244024        3.76730033407796        3.74317365625508     
   2.58734609166477        3.32774985232428        3.88994668371772     
  0.764948355051830        1.62890492771077        1.81894160046909     
   4.93440984343774        1.79737824276159        1.87782781804970     
  0.912589377420657        5.69913643057473        1.89566911838742     
   4.89588992477952        5.84685614636641        1.95179795198135     
  0.774313080505326        1.52924350695469        5.66894256297624     
   4.83907829845919        1.81216349825585        5.78744943795429     
  0.864313475932131        5.53211405489976        5.68603092030859     
   4.91170833907115        5.86808704304972        5.79767573851793     
  0.903029000057770        1.16104135380411        7.69525345260616     
  0.440511484318873        7.49930854759892        2.21637643115555     
   7.01155014996428        2.48212879516916        1.60577300411196     
   4.38691138276735        1.90364864042285        7.69214657377299     
   5.29883180127630        7.98472868488273        1.62607753017405     
   2.63706878500787        1.33718221372283        2.09044475377632     
  0.522850924568680        5.82507615596038        7.66392514734115     
   1.33524320528007        3.83710729570529        1.55355110712960     
   6.76047150755965        5.55424751162399        2.24340598436898     
   5.15364492317263        5.27414890563410        7.64956712675957     
   4.52933152996407        3.63902720379307        2.26617266591226     
   3.06172003721830        6.19295422141294        1.49029394661570     
  0.649247252587872        1.94823262661576        3.67751874162777     
  0.474180077877211        7.46917696159360        5.39984768831414     
   6.94637438001983        2.37442773963671        5.92443349426743     
   5.16675128914815        1.57550350018366        3.80715088103829     
   5.37672031988736        8.06882105845211        6.03440107986272     
   2.70646330875500        1.24016083548682        5.47404477771947     
   1.41211220617928        5.47551202381213        3.80104291751872     
   1.19250802155044        3.65753001971498        6.02702872015946     
   6.78004590522491        5.60197302570072        5.35999219947148     
   4.63193388200211        6.22789240661745        3.91855749539262     
   4.50284453415338        3.65526936866974        5.43572601086556     
   3.01103243297114        6.08375541019378        6.09903874359210     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.020377883280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.799165327676619       0.347377453055900       9.501261653917592E-002
  0.518453107495270      -0.290376303582195      -0.319412657898630     
  2.980612813749995E-002  0.141147713092809      -0.379781675184095     
 -0.399158788173990      -0.317263083466290      -0.223059111466267     
 -0.263690214408132       0.221815824045880       2.678879537849314E-003
 -0.414822243874067      -0.350049853703859       0.163150851840960     
  0.413179257223407      -0.436349367150873        1.03092463316558     
  0.808004678643176       0.628447752307141      -0.905824237167642     
  0.753956414074770      -0.103649909829926       0.355101291268877     
 -0.492390582377614      -0.582756600149765      -0.133186927080814     
  0.209380364981345      -0.986958807155754      -1.168405016014239E-002
  0.105714479280050       0.258645240736229      -0.680487660968895     
 -0.528295779013495       0.107592226991196       0.134917500688561     
  0.720407302834607      -0.431689234299537      -0.435786872390065     
  0.126565612311136        1.03129803609577       7.276787401601538E-003
 -0.380880144257156      -0.182834281612110      -9.044540863240563E-002
  4.041205700197179E-002 -4.170718160315030E-002 -0.818715443804736     
  0.152474800749267       0.356448062166450      -0.325153273714531     
 -0.524705782781101      -0.604474769951003      -7.005305116643773E-002
  0.291991233974119       0.461745236460240       0.104253338842207     
  8.711636114697588E-002  0.439798264413418      -0.116830958941894     
  0.479396192856527      -0.477173353285992       0.172796944963630     
 -0.191080443372898      -1.364092433376326E-002 -4.633616614235201E-002
 -0.399370095340179      -7.235462173087619E-002  0.122427972596200     
  0.251472381950174       0.473997022429808      -0.386545059795278     
  0.294722070480212       0.594240963946653       0.584527171442818     
 -0.416023019207533       0.497072913161005      -0.422815821781511     
 -8.688134995034839E-002 -0.104037274594253       0.519348510808017     
 -0.754905983905590      -6.044515077550457E-002   1.21207309940260     
  0.250953348959652       0.199025278547839       0.390516183607110     
  0.486472390643553      -0.518892282434369       0.287439087681921     
  3.520153110485620E-003 -0.415806899350825      -7.138343616485160E-003
 -0.281033420261400      -0.119048023289069       0.352789452381489     
 -0.184286968184307       9.487118814425803E-002 -7.829880533025842E-002
 -0.230307118962042      -0.319845931455196      -4.936933119855162E-002
  0.154696395214954       0.182854937781424      -9.222906454312414E-002
  0.402624703679435       9.806807724597481E-002  0.495856637386858     
  3.581802283830213E-002  0.123706881379570      -0.858163253567452     
 -0.422759437185939      -0.100203555567861       0.163790719065184     
  0.131030438185847       0.258184348291926       0.248240432803008     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.437517591691637       -7.50204802831767       -7.90458575250084     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.82812770679867       -2.60977899451534       4.732766674406779E-002
**************************************************
     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
--------------------------------------------------
  2.303564517169251E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08395923776828       0.435181458932860       2.204495640841313E-002
  3.026148173792852E-002   8.13354821328963       1.544089127973443E-002
 -2.309722620176532E-002 -2.385177740237800E-002   7.74257988059944     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17791405019099        8.11451785194067        7.67846949646349     
   3.00480826219292        8.03758702299409        7.73073585975391     
   7.23470309291015        4.10945600330861        7.68620664993236     
   6.73604940182466        7.76433277375278        3.87594511937240     
   3.11469171103135        3.99164285381791        7.70768003664786     
   2.70877897473516        7.62664514742257        3.78857616231261     
   6.51348220724060        3.76479695549912        3.72985661546837     
   2.59054122142707        3.32319767421416        3.88418029923734     
  0.778122764478302        1.63145969380575        1.81605135670717     
   4.92968626537763        1.78743044900270        1.87434312795341     
  0.904777005414249        5.69347703552935        1.88570433693317     
   4.89759195071202        5.84809953701204        1.93791882617955     
  0.775977134958213        1.53249030792223        5.67707409333529     
   4.87083849509634        1.81095558677960        5.77811111370310     
  0.852904769426473        5.54234796371551        5.68871520973353     
   4.91929346364012        5.86217923130572        5.78171174932579     
  0.923743526906048        1.18132008074008        7.67678595486507     
  0.481571674416536        7.49347052933374        2.19928804984260     
   7.01638796309355        2.49373368425626        1.62057417169834     
   4.38463081183400        1.88950564421545        7.71268381653958     
   5.29262246523055        7.99577736271622        1.64192992557551     
   2.66015737195353        1.35171464063753        2.09191131792978     
  0.495738694258455        5.83154580879182        7.64570691864763     
   1.36517677733508        3.84156056153759        1.56029599585741     
   6.78228502381654        5.55482131566637        2.18519537134517     
   5.17770968306873        5.25398723667429        7.63691158252251     
   4.52676539355994        3.64354213110706        2.26406490635072     
   3.04332591059029        6.21692271434125        1.48721526534866     
  0.648931551021177        1.96734573040549        3.70512450649052     
  0.492422558793711        7.45694038359870        5.42859846047757     
   6.96604519348289        2.36064237197194        5.92918991540856     
   5.16401411685532        1.54579607247190        3.80975025776562     
   5.36887681130584        8.06672961462012        6.04530622085446     
   2.71185008129165        1.24355818501938        5.47065361269614     
   1.40565117457300        5.46813623171763        3.77526261516914     
   1.18522435118347        3.64740530704914        6.02879672728036     
   6.77834049393645        5.60438849549625        5.32817299230580     
   4.66971082512275        6.19697898974254        3.90854050089858     
   4.51841130598884        3.67561122093233        5.43096742457821     
   3.01369314376208        6.07929522022644        6.07920644254319     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.054126049035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.822866847386109       0.441780792114898       8.023721839161672E-002
  0.555514897821247      -0.303341317164754      -0.481227735606665     
  0.101146894598456       4.090630935905989E-002 -0.403752318024989     
 -0.296185417516402      -0.343606206927249      -0.187999189005642     
 -0.233195730188680       0.133962082441229      -0.148446806926275     
 -0.289573366677141      -0.452728938703654       0.232186072380665     
  0.280312289228165      -0.308220886465190       0.991021918417540     
  0.889323249302555       0.750520489050427      -0.731595876537620     
  0.632155700825252       1.749768278452639E-002  0.515662942598217     
 -0.496685532969847      -0.378350610608838       5.807630192079033E-003
  0.340719568736912       -1.02164135485913       1.494884076149089E-002
  0.159451842491430       0.186543763373637      -0.699635417951492     
 -0.300541469195367       0.176538891486516       0.119614907269687     
  0.365466930814703      -0.242605640686136      -0.160394357996722     
  0.328482671876382       0.650369738979766      -0.165554040755591     
 -0.470995717112738      -0.291843115002021       1.457169858641872E-002
 -0.133263223453306      -8.332797034077229E-002 -0.425297738875192     
 -0.118545590095663       0.610937116176455      -0.197859587623293     
 -0.269790636985579      -0.745485605105155      -0.176409407750449     
  0.375172235156430       0.574242741812644      -0.148330371731824     
  0.212723026487822       0.253716232115692      -0.207353737867135     
  0.206700791904356      -0.512970298430419       0.205554955930133     
 -6.832355220606677E-002 -0.138990795924936       0.177641902955621     
 -0.532603586052685      -0.108350616625542       1.430861066282355E-002
  0.163027065723333       0.455146343762310      -0.170258127106184     
  3.484064811966252E-002  0.761485898487679       0.592721979556304     
 -0.315635716824844       0.380948920772483      -0.427977236174324     
  0.189375996916570      -0.238543382516389       0.492297883712049     
 -0.741551016926942      -0.284955245997540       0.716948667191050     
  4.099607393040431E-002  0.354353039373561       0.129245473664081     
  0.301248649078284      -0.523430823177007       0.230935085792734     
  8.814419099222275E-002 -0.241673598416623      -7.190431975577459E-002
 -0.115415641068094      -0.194967771009614       0.238562493458264     
 -0.234602208727919       4.830547081583234E-002 -0.116535368267279     
 -0.268768368565427      -0.204460212508149       0.195763146595369     
  0.164420548923766       0.440215146157736      -5.527097707554642E-002
  0.588877874087787       0.132522596580192       0.548414494502058     
 -0.201178700865481       0.377062391397032      -0.976533534230965     
 -0.314377037097952      -0.437837809129003       0.153561027311288     
  0.174385060284900       0.266390496409666       0.295533984368855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.94478607999353       -8.92560878949882       -12.5038521777667     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.48369922320013      -0.836277687504870        1.44949541664132     
**************************************************
     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
--------------------------------------------------
  2.303564517169251E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09062536802578       0.429944229247084       1.476424152313504E-002
  3.027813402324485E-002   8.13408374753327       1.050871648926901E-002
 -2.311516958147431E-002 -2.387030696497257E-002   7.74859480418861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.18522666961834        8.11070709346884        7.67571817771374     
   3.00428885909915        8.04225767569963        7.72857514024436     
   7.24224481962072        4.11101447324770        7.68527598198126     
   6.74172616292971        7.75936865103947        3.86737565571853     
   3.12260251552616        3.99313635490188        7.71542051147111     
   2.71129357849026        7.62332319493029        3.78062053183880     
   6.52809104429722        3.76103670841009        3.71994002500930     
   2.59503907594574        3.31900678239113        3.87891156391057     
  0.793792517522773        1.63437375684432        1.81724194229190     
   4.92433407585188        1.77495182999504        1.87179720004074     
  0.898639977797454        5.68283762436294        1.87650469799692     
   4.90089348011838        5.84898311617839        1.92171282937508     
  0.777237415045632        1.53652871482682        5.68458507084489     
   4.90388807111990        1.80696499039450        5.76924804004663     
  0.842637360788641        5.55497207847445        5.69063262297398     
   4.92555572442294        5.85351038245019        5.76896857600406     
  0.940181295438108        1.19927821757471        7.65641826802509     
  0.520322110209105        7.49993013364852        2.18032764269216     
   7.02029902915822        2.49350063941905        1.63497863424816     
   4.38441640834626        1.88186928587621        7.73254247510196     
   5.28945545771714        8.00948542340043        1.65713099895927     
   2.68658957807758        1.35770332441936        2.09677521397013     
  0.468049265506301        5.83326274118775        7.63011422511532     
   1.38773630388099        3.84111571586885        1.56745332300932     
   6.80913956313695        5.55794238042351        2.12422756787650     
   5.19952228237364        5.24282012746609        7.63005135799645     
   4.51907309234024        3.65357543720285        2.25638221461479     
   3.02685728122954        6.23574773686789        1.49085917630210     
  0.638030986616650        1.98146312588101        3.73927659379775     
  0.510647390315402        7.44802521107526        5.45885755494769     
   6.99054765662410        2.33959497512318        5.94108459764204     
   5.16159144417092        1.51401281642433        3.81244066906442     
   5.35909405604435        8.05850843891847        6.06141546612934     
   2.71522956809440        1.24679131771474        5.46523214019970     
   1.39505620681852        5.45494002220481        3.75494275672283     
   1.18123251371488        3.64429952865802        6.03095746952216     
   6.78554752788169        5.60804045111681        5.30487228751291     
   4.70436995022647        6.16852349300933        3.89200357715640     
   4.52749311368509        3.68933497326815        5.43193609722040     
   3.02222844238002        6.07681020026868        6.06512660633397     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.039016274954     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.815830431942370       0.528566788629684       8.623339727141915E-002
  0.567627061909893      -0.301193169402953      -0.614578331436429     
  0.154523376873998      -9.385626478249498E-002 -0.418772624048049     
 -0.187272307182238      -0.363568468016337      -0.171725763435420     
 -0.201731504859784       4.813481517427552E-002 -0.290205605478340     
 -0.194251782740404      -0.533873177844185       0.279330240581052     
  0.150125686895241      -0.162226706498769       0.902190317888158     
  0.918477060162686       0.824167194417733      -0.540052321788980     
  0.456616404355443       5.862581882124688E-002  0.570595637753588     
 -0.489271366238101      -8.756872072756175E-002  0.127797400899034     
  0.390362716175795      -0.834722364555056       5.524312671554476E-002
  0.225897350462671       0.109909275933868      -0.697947198498919     
 -4.593071332950908E-002  0.206263156700568       0.127964285049400     
  1.480943008670958E-002 -0.121051063645159       0.119540604064563     
  0.489143651855837       0.248374482438990      -0.261794402396236     
 -0.471717025409775      -0.330402915438787       5.655099285982281E-002
 -0.205230812261407      -0.109783101422338      -1.185805848510550E-003
 -0.308921102073360       0.626531385442438      -9.154790699003779E-002
 -4.189089269190082E-002 -0.797228239782967      -0.265393026080239     
  0.423813529142150       0.623727609187223      -0.348511432517002     
  0.307405333693908       1.463612534662599E-002 -0.302609940825194     
 -7.315014265405426E-002 -0.485831208157863       0.229508257847675     
  8.343965955920905E-002 -0.237191794614434       0.388121168171476     
 -0.636595735940652      -0.174082619913127      -7.316926245656691E-002
  5.284738052754935E-002  0.409640536306252       0.108539790815076     
 -0.195089467687299       0.877437142897472       0.556831060741301     
 -0.165850594133961       0.200817775269950      -0.380354963688058     
  0.396501148053007      -0.336599504644135       0.412896188861800     
 -0.643945914672314      -0.420433301447221       0.224144847031796     
 -0.133646533415333       0.509718643551540      -0.132248849235136     
  3.419243040442413E-002 -0.468706291477902       0.153102630012541     
  0.162888538286597      -4.431031135340980E-002 -0.119567694156194     
  1.925130327631206E-002 -0.228979425679427       0.109430731676947     
 -0.270754425019996       6.502498164685802E-003 -0.145942952621962     
 -0.286189201540580      -6.150872503074630E-002  0.359350396579290     
  0.176870917444513       0.616507714207167      -1.654017937030239E-002
  0.643594737374231       0.125123646253525       0.566806541046929     
 -0.347734545971978       0.554450690025515      -0.968026487865661     
 -0.164987092766417      -0.671787037336545       9.906692287329895E-002
  0.168926350382948       0.265133183275047       0.313715632176812     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8983574703788       -11.5984780877370       -17.1707573479734     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.99150817289447       0.998754561026759        2.90209371352678     
**************************************************
     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
--------------------------------------------------
  2.303564517169251E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09624441211306       0.425532219319348       8.514652277430146E-003
  3.028966527332271E-002   8.13340929737131       5.782611599296748E-003
 -2.313467450212019E-002 -2.389044908166723E-002   7.75513318264348     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19052183192408        8.10757831099738        7.67506942895861     
   3.00488546039467        8.04498842899597        7.72659596853503     
   7.24928042523804        4.11255156722975        7.68496127612233     
   6.74643625299193        7.75304398417943        3.85960533233213     
   3.12935553785636        3.99476005177158        7.72392011772479     
   2.71250944647248        7.61843404771828        3.77492943338364     
   6.54110429961188        3.75670484867589        3.71320108615695     
   2.60004096983881        3.31571498421995        3.87351680545404     
  0.811147692255766        1.63856971315456        1.82168689832142     
   4.91637622432143        1.76333466142981        1.87012551732015     
  0.894947152160243        5.66860086582095        1.86725502215837     
   4.90551784937399        5.85041559171273        1.90387327171089     
  0.778539887234641        1.54035207123703        5.69254747226852     
   4.93503443972367        1.80226335035076        5.76252738845885     
  0.834677290653685        5.56723151484611        5.69175251145548     
   4.93032504610928        5.84370718797499        5.75784900533738     
  0.951241607510263        1.21305405727120        7.63825047535310     
  0.553533839336890        7.51621183199581        2.15999985615769     
   7.02327930292952        2.48309749575735        1.64910825293341     
   4.38643251909863        1.88192329254293        7.74657822693765     
   5.28906652147338        8.02102227582244        1.67011107217832     
   2.71128832608099        1.35644467345747        2.10820445810980     
  0.442812921190682        5.82815035755986        7.61849518810742     
   1.40358902733162        3.83517174296836        1.57572043849436     
   6.83738157464391        5.56544974833055        2.06624857685506     
   5.21619700253139        5.24257626869508        7.63177067392006     
   4.50725703103420        3.66884714293296        2.24423396536076     
   3.01407258098765        6.25052828224625        1.49988954896204     
  0.618978261671420        1.98727062884988        3.77565631820242     
  0.525307361223431        7.44805926416967        5.48809535394553     
   7.01538819661633        2.31143517327090        5.95593474583551     
   5.16119539071548        1.48375889216914        3.81455554598418     
   5.34765166992187        8.04570321840849        6.07872917616170     
   2.71413904185732        1.25156605064693        5.45875876149331     
   1.38078568570647        5.43655641086185        3.74365779016608     
   1.18053157557225        3.65030534503983        6.03441216117692     
   6.80063434303895        5.61335629409398        5.29345356085087     
   4.73418799443457        6.14782223978012        3.86580612358204     
   4.53200181109718        3.69277815240165        5.43459485605399     
   3.03449168694767        6.07746672203158        6.05666860630217     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.007975793917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.783885086248273       0.597113895625964       0.104774056213182     
  0.560190835780319      -0.293548984435743      -0.715523870440754     
  0.175490484379011      -0.243938125572210      -0.426681111518968     
 -7.173228689349440E-002 -0.345722518626001      -0.172558667657653     
 -0.165966437553010      -1.502909294546166E-002 -0.416134217957543     
 -0.131695658232825      -0.576192791466093       0.310217351291599     
  5.390659369178806E-002 -4.082152144062075E-002  0.784298788322729     
  0.889758311835810       0.831801893332839      -0.334908331889707     
  0.216150452342479       1.733821007425928E-002  0.566979015683747     
 -0.437907775770789       0.203447878094482       0.223200310384092     
  0.387661341274621      -0.475701817049492       0.134286179520011     
  0.283722738035881       5.031702044868614E-002 -0.697770224303935     
  0.201931856172191       0.188906900442892       0.131915746278435     
 -0.275554873728277      -9.827971559047996E-002  0.344638854912366     
  0.592135560608816      -7.048583396604173E-002 -0.287974804283909     
 -0.404749442015530      -0.293310853029972       6.192938686904505E-002
 -0.183631211013715      -0.115466834390742       0.402344794605159     
 -0.420991026616279       0.428440651026797      -1.106878685665687E-002
  0.122968181323556      -0.754004361266626      -0.348505221376775     
  0.433381290679379       0.608994922381059      -0.450128919070143     
  0.361572087085352      -0.191358914236755      -0.414308936476146     
 -0.273710009866000      -0.408529492515611       0.208365674201968     
  0.245292301743245      -0.281773724721812       0.553143250784920     
 -0.709057946099567      -0.242398587258834      -0.148654202194570     
 -5.237822003697210E-002  0.333301261888418       0.405291418000678     
 -0.375606486455489       0.917964366271310       0.458921922381830     
 -5.145383404896210E-003 -1.827598725297601E-002 -0.301376560772060     
  0.523166441764767      -0.407876326999408       0.295623355292979     
 -0.485697860369642      -0.439441599654335      -0.219906269157215     
 -0.242425939238901       0.572695911819794      -0.357162971149452     
 -0.296319926103717      -0.345401556082806       0.101973119430368     
  0.203987324917732       0.151347643018637      -0.138576011407328     
  0.111536004126552      -0.209228222965258      -1.365482590551186E-002
 -0.254641566181948      -3.361122900913492E-002 -0.163441746134332     
 -0.294264141088861       0.105078501057612       0.418057104561823     
  0.185021676686251       0.676986971564230       1.925362658999273E-002
  0.552255898901212       7.711355441888496E-002  0.536741605351346     
 -0.407640939808691       0.630948315163162      -0.777710460177454     
 -4.644377686737084E-003 -0.755498174519090       3.720126717420240E-002
  0.135053506238107       0.246463432844784       0.299334997662651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7963892067630       -14.7309526559864       -21.3033256223505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.58693879986731        2.79775866672888        4.09707905029003     
**************************************************
     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
--------------------------------------------------
  2.303564517169251E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10148735149503       0.421602244228723       3.897978325394715E-003
  3.029955777708417E-002   8.13246537850880       1.270073020507356E-003
 -2.315282188788522E-002 -2.390918931488499E-002   7.76121649250427     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.19466246715436        8.10571435248816        7.67598927872331     
   3.00626787732003        8.04665709941762        7.72364021972366     
   7.25661659784738        4.11400253446323        7.68588064246697     
   6.75076487479007        7.74551162708548        3.85275409738093     
   3.13534985352177        3.99608486718269        7.73203125608004     
   2.71308912914954        7.61276161175608        3.77027174238076     
   6.55396496812036        3.75312718981005        3.70927572949918     
   2.60582426460076        3.31397553982734        3.86803712676381     
  0.829258973837770        1.64390129870417        1.82889384374327     
   4.90675972290548        1.75434434596625        1.86969700741904     
  0.892010106327124        5.65276346380834        1.85933133442645     
   4.91177284488649        5.85252897495265        1.88352956811887     
  0.782079149309251        1.54582579116510        5.69970585619266     
   4.96350378412745        1.79736044138341        5.75867053390160     
  0.829044827224586        5.57923944098008        5.69079224204569     
   4.93403375983792        5.83287445567624        5.74741715353964     
  0.956679845700733        1.22357112630197        7.62190809129267     
  0.581750521013951        7.54040730826859        2.14262802584109     
   7.02660734637967        2.46209322617628        1.66080207655772     
   4.39417001448348        1.88963963917249        7.75164430720931     
   5.29345294791714        8.02716147374236        1.67931800664135     
   2.73192330631586        1.35095153069582        2.12554276804855     
  0.423384541235060        5.81937548085903        7.60936591500735     
   1.41057160512339        3.82479190517664        1.58241708930691     
   6.86370752675493        5.57721215659677        2.01654514940995     
   5.22755946753319        5.25385077021807        7.63968164163436     
   4.49305944323452        3.68486552149244        2.22921690614575     
   3.00573214836110        6.26228344182506        1.51076120085115     
  0.592986864371335        1.98664807632058        3.81106784173948     
  0.534919412406393        7.45842607092807        5.51368738934823     
   7.03517219364553        2.27767910791176        5.97403693934669     
   5.16332833530290        1.45968582962787        3.81639194668265     
   5.33792087270426        8.02891805525397        6.09495442874796     
   2.70647741801124        1.25712331178611        5.45248885420029     
   1.36206525821839        5.41862272433193        3.74209129096156     
   1.18243595985979        3.66794594878864        6.03794450046741     
   6.82225926398666        5.62079535375555        5.29257846478116     
   4.75922560393741        6.13795654775669        3.83393347984590     
   4.53721068509526        3.68508504083437        5.44033135600788     
   3.05114926194641        6.08287324167452        6.05392983943203     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.984271849455     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.734866064614521       0.654206251474374       0.115526191885439     
  0.541179883272408      -0.280127175061211      -0.786985740129257     
  0.154462103657825      -0.391832011897300      -0.452617796972790     
  4.400394055461370E-002 -0.277176873195130      -0.173853805367180     
 -0.132344516878265      -4.382662429123464E-002 -0.528071921408017     
 -0.100597410704611      -0.585923034855537       0.337030955621903     
 -5.675527716227996E-003  2.346052114879814E-002  0.668974230968400     
  0.812281243269146       0.789228000996950      -0.125133327567040     
 -7.910077197898958E-002 -9.356032394387391E-002  0.511694862155922     
 -0.324809513778506       0.399055112034425       0.266492407686750     
  0.368544867111574      -2.773234647800953E-002  0.217029991426293     
  0.317723946749153       3.933402478889057E-002 -0.678733167938987     
  0.328517394954738       0.116511433981551       0.160120592760102     
 -0.479563299562869      -0.173293690868056       0.510252826515468     
  0.628242706338578      -0.234030980137966      -0.243233243718060     
 -0.273463151752907      -0.178055398117394       6.862762661994203E-002
 -7.434782044088652E-002 -0.100665718499638       0.775485571614333     
 -0.473387124160630       0.113073380349825       3.847931084458685E-002
  0.220698627911758      -0.623141704148600      -0.400014505861016     
  0.390831189746869       0.526663167985481      -0.432451715704404     
  0.356932939186921      -0.287542288328831      -0.517907031968323     
 -0.370643445718916      -0.294895421879019       0.142647701951520     
  0.392731301266871      -0.272446997172569       0.681088071595546     
 -0.740948042014033      -0.298407557145072      -0.191143994885055     
 -0.134402148588822       0.228606846340596       0.668907748897189     
 -0.486094371195165       0.866842582966149       0.342453916272008     
  0.138196603366996      -0.219585781812016      -0.201637921982835     
  0.585114780731516      -0.466182945543083       0.171751274966502     
 -0.284139002969566      -0.347308690358524      -0.606969209383984     
 -0.280141603196067       0.499990253678245      -0.532546496277900     
 -0.583494188412318      -0.168722309056928       7.259549124606736E-002
  0.209396015315850       0.316006914246287      -0.139764495455094     
  0.152071946502318      -0.124603518728365      -0.128316306450293     
 -0.156125558056003      -5.663744190394192E-002 -0.187082394273164     
 -0.271103980076350       0.242424988117072       0.363850822806116     
  0.197552801934507       0.601010759389563       4.505974737863754E-002
  0.341561101954498      -1.345531367352898E-002  0.455763780086829     
 -0.409453888882296       0.602524202279847      -0.495308914507170     
  0.113823822434966      -0.681598427836614      -4.388016971644744E-002
  6.026510045588623E-002  0.202967210400167       0.251235646152863     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.6315747647607       -18.4621231484162       -24.8332211775989     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.27265614074956        4.24707322379321        5.00228260695941     
**************************************************
     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
--------------------------------------------------
  2.312266184708698E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12348541191284       0.281740682981714      -0.185307289299550     
  3.011356628337576E-002   8.03169181088913      -6.250317827210437E-002
 -2.311522529691565E-002 -2.387036449800982E-002   7.74861348048674     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.191170618321803        7.64246088446070      -3.117737609643933E-002
   4.32183696473076        7.81776264518685      -8.131227365441689E-002
  0.235337877606843        3.58804196649110       0.116592305774355     
   7.98281882017766        7.46471403854594        3.72482418996512     
   4.17568626150016        3.80429362295393       1.808278480746211E-002
   3.79129771851564        7.45115605091966        3.88210238174860     
   7.84114968678382        3.51654678489225        3.84063516828489     
   3.91856210169864        3.29275156719853        3.90567311048060     
   1.97436190585996        1.54607310272351        2.02627215689658     
   6.18516281478075        1.71131111745392        1.87767758588575     
   2.08758544012043        5.50046880502885        1.95373792453913     
   6.10433904862797        5.66371541946872        1.86212462197424     
   1.97307283340478        1.50991976671181        5.88762644863659     
   5.98368497092644        1.64221503863318        5.81657276814478     
   2.03341744458495        5.44239064474949        5.87778673335615     
   6.02218504435667        5.62108760057985        5.73798373449364     
   2.33412930317620        1.04781228925688       4.903360205872178E-003
   1.60468374634044        7.27033364284072        2.31405323263747     
  0.172055849957640        1.82341185637560        1.83227119952829     
   5.68198723707641        1.88457458687534       2.967576606449909E-002
   6.54811643905243        7.81367640335464        1.56968873882903     
   3.83046372159885        1.10731451103528        2.33221111336684     
   1.64130512109890        5.69416430421649       3.593451113987636E-002
   2.39363768076191        3.60875774008291        1.70225246373508     
   7.98798262455780        5.25928802903396        2.24504022285851     
   6.34413851625626        5.32736192271239      -2.358706732056793E-002
   5.76362703644381        3.52368931130146        2.16935025497615     
   4.25884701378839        5.96854825058638        1.55086017464791     
   1.87136822572979        1.74688978911241        3.95853670469072     
   1.68235558220881        7.40579092807427        5.58085207777049     
  9.951685202801608E-002   1.77899748408543        6.28241978007558     
   6.41025994169346        1.46298623648087        3.82323709164787     
   6.45149769136438        7.80152512508584        5.91758318274556     
   3.83404598595472        1.24925156614881        5.56267478988276     
   2.49074759855544        5.15714026124327        3.83182012696170     
   2.25807030241026        3.58022298062149        6.27801106079967     
   8.01870205293985        5.39662306706436        5.42504273461566     
   5.72453484337566        5.92653295254874        3.76773754104423     
   5.65782206941091        3.53316404801177        5.58335462252099     
   4.08399417815110        5.83782568662193        6.10247092209628     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.977636973570     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.113630732036611      -8.245023172347177E-002  0.359768471497617     
  0.171309449480244      -0.539864606519547       0.744903929980342     
 -0.281842771544959       0.706803668058632       0.173355036494330     
 -0.592196714888272      -0.161768955616241       9.270127348518403E-002
  0.543122379613000       0.451063131933195       0.260314600154415     
 -0.153479677854248      -0.600238151360693      -0.332346157444372     
  0.306821073413830       0.153388462914458      -1.720215234263509E-002
 -1.552282408460595E-002  4.275778040825647E-003 -0.533372845144501     
   1.59372782580004      -0.819876022502672      -0.108452914195746     
 -0.397698605552638       -1.16079924258814       0.425222817625111     
 -0.187271725660213      -0.572901525976959       0.263040946417645     
  6.675865458021020E-002 -7.034459984107810E-002  0.277132861137951     
  0.109421768929542      -0.412754636646774       0.130616358529747     
  0.668757122811790      -3.230354127060059E-002 -0.498538194559855     
 -0.272114186108451       0.709818307929983      -0.552173252741139     
  0.373481264637274       6.815382784105826E-002  5.484455605363151E-002
 -0.798524825115093       0.465573517259865       0.796659667661724     
  0.197496168960951       0.785389937615393      -0.141129066533626     
  -1.03864737685006       4.702530394698653E-002 -0.551466024542501     
  2.943001357349245E-002 -0.146039403412095      -0.627211870416530     
  0.126084893519449       0.163656097239509      -0.341148009744491     
  0.389147394095123       0.439260177342637      -0.475154521480782     
 -8.901302703104901E-002  0.241027213142728       0.406564102171108     
  0.215625613433053      -0.253240392337300      -0.511453869886671     
 -0.112643480269996       0.339218082181600      -0.191930679445354     
  0.284004272952870      -5.419762076666340E-002 -0.742298016971716     
 -0.357801192260744       0.118201628728750       0.297529592393896     
 -0.768983361967994       6.091366102238737E-002 -0.295938505418284     
  -1.04997373836856       0.627761517756613       0.356371609865551     
 -9.947185401422145E-004 -0.645575879433274      -0.346594715990207     
 -0.227327364674525      -0.184716994126411      -0.216390873023711     
  9.864945825609663E-002  4.530300370637414E-002  0.430662347144083     
 -0.427819466504883      -0.141909700885859       0.462983872980353     
   1.03021702328073      -2.357976915022665E-002  0.140592233821484     
 -0.235645917505709       0.540636001188632       0.820582104893132     
  0.177824889517270      -0.249267569417189      -0.524297991412741     
 -0.455290213034942      -3.553832447411757E-002 -0.100336879140967     
  0.373832176643216       0.206751790913322       0.753796904120175     
  0.222548230675919      -0.207747330643398      -0.215984459213343     
  0.375151012769380       0.225799782230353       7.297751233801833E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2408992499743       -4.83598135454978       -10.5181472784679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.424459591395779        7.52268572607762        18.4748827901457     
**************************************************
     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
--------------------------------------------------
  2.312266184708698E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11963654291576       0.282386115825437      -0.187630489361179     
  3.012331575000631E-002   8.03045603792350      -6.733354366414326E-002
 -2.311571199561881E-002 -2.387086709641631E-002   7.74877663010228     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179328725034927        7.63921667961202      -3.370939266856956E-002
   4.32658866675245        7.82877600688091      -9.593230627141343E-002
  0.233813324802418        3.58777491925632       0.104553546618238     
   7.97792186380521        7.46620822314004        3.72619492483281     
   4.17796143007477        3.80404880793772       1.025255641221711E-002
   3.79399763747791        7.45545849243737        3.87229320647960     
   7.82507310179144        3.51472078810172        3.83416397911394     
   3.91683917712095        3.28990080628083        3.90716712248200     
   1.96732887660677        1.55291192946819        2.02334125358316     
   6.17768115517793        1.71303881064217        1.88362412909845     
   2.09840702296792        5.50302202626862        1.94374602226541     
   6.10376020657035        5.65981618884546        1.85770026202904     
   1.97968505345094        1.51358736905131        5.88359678366413     
   5.98114650644966        1.62900536928833        5.82829062381704     
   2.04425915505464        5.44743532515679        5.86548711840923     
   6.02425604758310        5.63707607378419        5.71983413524191     
   2.34163847917328        1.05074504908147       1.476541510130256E-002
   1.60652994834006        7.25255898219491        2.30032126573011     
  0.170917109063764        1.82311459714972        1.84366609801297     
   5.69977432964187        1.87764177180134       3.030443871846350E-002
   6.56059999493586        7.81403644601215        1.56743845762823     
   3.82123147563653        1.11716575832639        2.34123794986233     
   1.63016098186549        5.69152288975880       4.986458706198989E-002
   2.38883322080747        3.61058102686224        1.70675189200373     
   7.96291022128512        5.26790410500245        2.23537283299698     
   6.36038595071491        5.29792741438625      -8.847362139594847E-003
   5.75213170253566        3.50854043738267        2.17495435737716     
   4.25275827717198        5.98150209090359        1.53203195888124     
   1.87908951184702        1.74454643977343        3.96691081251479     
   1.70549437221038        7.40274449844662        5.56481795099635     
  0.107254890366620        1.78683683328204        6.29125315519245     
   6.39757073183537        1.45444018068533        3.81338426812714     
   6.45439831800846        7.77620952194698        5.94552078014733     
   3.83311913277705        1.22962851952051        5.56649242338744     
   2.51078259259276        5.17829862540103        3.83613998916694     
   2.26074541831242        3.57126475992493        6.28667412006684     
   7.99764436089368        5.40488398804779        5.42501012287532     
   5.71590809534904        5.90205950765420        3.76211668329950     
   5.67500320470549        3.52115659190355        5.53997820018407     
   4.06273081737423        5.83229894534399        6.09355449956254     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.892789238489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.374397141598842      -0.113489724130812       0.577357257396879     
  1.417189699142856E-003 -0.708200568569569       0.908111654618287     
 -0.209010804860019       0.738308251172146       0.372141923982994     
 -0.426484727551798      -0.199377169864747      -0.153058481112752     
  0.497448197466246       0.507428865599328       0.377052188522948     
 -0.243731073259710      -0.673488098192231      -0.440015590129659     
  0.317027909577027       0.201579141816368      -5.080492298085220E-002
 -6.986834406983289E-002  5.370549368443313E-002 -0.650822661775776     
   1.73320140588621      -0.838141876872272      -3.989689591679742E-002
 -0.330382275913207       -1.35880361782335       0.346434773045952     
 -0.167877731355863      -0.663775618972164       0.364928713502538     
 -7.698978304767190E-002 -9.809631864003038E-003  0.263150660812828     
  1.469926687563303E-002 -0.499644311327243       0.338774138548396     
  0.732358116335802       0.142735247726689      -0.731674437316086     
 -0.349705120820869       0.637888495305176      -0.337040607915346     
  0.233063768243334      -0.198143672804357       0.262456878133151     
 -0.849265490496755       0.488420640313192       0.628594047795025     
  6.643573491454738E-002   1.06345746015211       1.701658464807511E-002
  -1.13523921469741       7.931289936032013E-002 -0.568257192494716     
 -4.346778374307068E-002 -3.057104399216332E-002 -0.677799119649625     
  4.505227599653087E-002  0.151299230553769      -0.321299623073216     
  0.471449408019290       0.434194998906316      -0.557193218866800     
 -7.480649872730027E-002  0.227466107691092       1.703136935687110E-002
  0.292052508719792      -0.282124548156658      -0.539668487836007     
  7.899911359232208E-002  0.228220448149798       1.991531378860123E-003
  6.425952251509019E-002  1.290991550491365E-002  -1.01569428481678     
 -0.386799752796338       0.293566483381688       0.278537635267588     
 -0.637777467615555      -1.267788390421795E-002 -0.281984665011109     
  -1.13696251275656       0.632811752543721       0.279138479733831     
 -0.140636439944936      -0.594794257506534      -0.283253539131640     
 -0.265751346482655      -0.345461357769515      -0.365654052096191     
  0.152256486219934      -8.447845318357730E-002  0.672527310320813     
 -0.541329033138360       8.146590731119447E-003  0.230976730611252     
   1.15301805772093       9.100956172404578E-002  0.182045144028345     
 -0.324750780192049       0.413299093635874       0.700935605588702     
  0.200878740586462      -0.109624626827936      -0.615219666670518     
 -0.238766298012599      -2.570478360936827E-002 -0.176942641838885     
  0.357700274458960       0.337856242228212       0.743005976023750     
  0.202308848054472      -0.178701659649324       7.824288661836563E-002
  0.677324608825299       0.205166235006719       0.155165378635337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4931057415918       -1.87652828534676       -7.61726311767338     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.25986894247030        9.18341178571803        19.2466101846707     
**************************************************
     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
--------------------------------------------------
  2.312266184708698E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03148977289037       0.392647066899952       8.102691695551026E-002
  2.994347037268680E-002   8.07410825933088       4.792275142304774E-002
 -2.317442590763526E-002 -2.393149910250367E-002   7.76845852393531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.582827808091149E-002   7.83164006982230       7.841181433947805E-002
   4.28163997989188        7.90750807086473       0.200635213256299     
  0.269993441197826        3.74639852345367       0.214692618496635     
   7.72284376621107        7.67203867168100        4.06312442768642     
   4.20722342630745        3.87343693780254       0.156238856501620     
   3.65415538503837        7.52241399660979        4.06643331529294     
   7.75308057934169        3.67819477244624        4.08728576957223     
   3.88664319433849        3.36186596826020        3.98418109674315     
   1.86533845674429        1.54807012659822        2.03357852778835     
   6.03016397343781        1.72095863340649        2.07690235485053     
   2.01687151932201        5.57486846498593        2.15890355748332     
   5.92617697474714        5.78781948861931        2.15767084769226     
   1.96616051076640        1.66841928988397        5.98509850315564     
   5.99302909431287        1.75976817938402        6.01626688376207     
   2.01988757783452        5.58908801025118        5.96972072328084     
   6.03904253961293        5.68809959136880        6.09425550714730     
   2.07936407063323        1.10720127371083       0.167060178555811     
   1.55457711788397        7.43915689024479        2.43233733750318     
  3.504876595675951E-003   1.75576491501270        1.69819843959272     
   5.64927317095017        1.94357113058125       0.213815017554836     
   6.27862915620788        7.91287703899066        1.89976800119714     
   3.75667941706560        1.38752560117821        2.46236926338738     
   1.56937583277891        5.97926057455001       0.100627530237995     
   2.27681201651716        3.74436267712921        1.70038152985708     
   7.85533246239368        5.47309761856726        2.46443463062407     
   6.26292257185355        5.34664061969814       0.243350064705800     
   5.63142731546607        3.59805349437110        2.44647497502360     
   4.02172213740823        6.02563677532147        1.83890398221107     
   1.68750334950922        1.94223045560572        3.95906574479313     
   1.73242803345355        7.37761747412739        5.47218713345393     
  1.033735728449487E-002   1.74691496407021        6.21730054444320     
   6.27545744784485        1.56482340648723        4.02586074336545     
   6.26688152080982        7.91493056588926        6.33551313256514     
   3.90972694893569        1.37802956370730        5.65266466571803     
   2.43547057771816        5.20989893627069        4.04863503004699     
   2.37059237302440        3.69914633411176        6.41176156087175     
   7.91453802919490        5.57114883840835        5.75921957766790     
   5.65943508524528        6.04842151306049        4.17775876185840     
   5.70473902516617        3.63705673256304        5.75052166203466     
   4.14397404518389        5.95145534989874        6.41712545257607     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.133752821806     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.392140585231623      -0.475285216690135       0.257563325025302     
 -0.605748047076364      -0.352779893405475      -0.220003062375101     
  0.101132412078307       1.255148890554040E-002 -0.537638641703803     
  0.299771639144147      -0.464579355142244       0.366566469969763     
 -0.131341014497195       0.496844402599376       0.191993262174284     
  0.397487699024088       0.139199894396683       7.755641805727569E-003
 -0.253415938376772       0.149428205957016       0.187788085821796     
 -0.185754158523440      -0.258474727346398       0.447502117948768     
  0.912881814594763      -0.124465633769870       0.801042805902226     
 -0.692564595237308       0.719416401285134       0.888606946461180     
 -0.689065923937652       0.551912149355037      -0.882085093481748     
  0.403332795959833      -0.492141001549420       0.444910864744114     
  2.126137903056452E-002 -0.520789745313279      -0.338704749701125     
 -0.217919967650057      -0.173259151032269      -0.315498241695998     
 -2.659478692671794E-002 -0.535381588097391       0.210931768494307     
 -0.739683756267424       0.627066242076192      -0.586500536344731     
  0.874096916503789       0.156832245428324      -0.727823943807777     
  0.206623979657460      -9.776404533525700E-002  0.398237413990197     
  4.148107660045691E-002  0.285238788882054       0.145644888984279     
 -0.182489607553754      -0.175599984497315      -0.505611801020506     
  0.121103842017627      -0.344915400438442      -0.285597757817831     
  0.261254211013570      -0.619532817888909      -0.677302409808565     
  0.105663915456340      -0.508004288247909       0.303084939380588     
  4.197482866557180E-002 -0.269306177843571       9.883073423732233E-002
 -1.855047394215736E-002  0.254763537074418       0.135304235766047     
 -0.106253240699734       0.351791551805927       9.759176476219147E-002
  0.287479664331971       0.211291439960794      -0.447669241467366     
  0.510771281210072       0.252126904056506      -0.132228727853748     
 -0.253867177621914       0.125300104008896       0.540969970266844     
 -0.448026830569471       0.702028301562864       0.396640089325368     
  0.348236710651583       0.198078681880623       5.064382850192350E-002
  0.391878272115673      -0.258184473624282       0.207707909040255     
  0.201731656625164       6.352734076527894E-002  8.602840871092587E-002
 -0.520896771861352      -0.158209898550794       0.397373317403310     
 -0.327349579516549       0.381066283789126       0.192151303186684     
 -0.595686382511825      -2.413784759318750E-002 -0.296500020363613     
  4.026717569632838E-002 -0.363007640717653      -0.213548240113992     
  0.304415077624583       0.309472368843487      -0.775298922796571     
 -3.125756485977525E-002 -0.132350680211773      -7.031449017545813E-002
 -0.197029873284614       0.316722408924010       0.194668330012988     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.78888975943592       -5.54212885748986       -9.61135690005924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2078561378319       -2.26962304960414       -6.65260575557079     
**************************************************
     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
--------------------------------------------------
  2.312266184708698E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02741691085224       0.393070436785224       7.223241423731511E-002
  2.996541708057240E-002   8.07448638955295       4.101156983214882E-002
 -2.317084463255453E-002 -2.392780083262224E-002   7.76725802011147     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.100574553726814        7.82830170958125       7.276921818881538E-002
   4.27862896027376        7.90713760205620       0.187145908898109     
  0.268871305830082        3.74416433898330       0.222116979620777     
   7.72111016557876        7.65896841378647        4.04181841456632     
   4.20471080289908        3.87616281497532       0.148754764643598     
   3.64985552298368        7.52924596381411        4.05925290546348     
   7.74664689388816        3.68297031469757        4.08015314290082     
   3.88337739260143        3.35822246034187        3.98104300902705     
   1.87374697332360        1.55203779763113        2.02548543073312     
   6.02268382009856        1.73138815650717        2.05510993985276     
   2.00129377589059        5.57192430379177        2.14213697853088     
   5.90856152727266        5.79898889019751        2.15308666004757     
   1.96452021610262        1.68284063611822        5.95694827065620     
   5.98411136373502        1.75940394156944        6.00580485361227     
   2.02420948241421        5.58685691392820        5.96488367499457     
   6.03577179789193        5.69116134550544        6.07394334962268     
   2.07884158030469        1.11818587722481       0.168960689527391     
   1.55987109063795        7.43564014226863        2.44692284434367     
   8.01589050406154        2.14471967002270        1.76520231160613     
   5.66019679117059        1.94279114252027       0.200556988312875     
   6.30722369277642        7.91983210762107        1.88882733503732     
   3.74105806785637        1.38763712212390        2.45140623173992     
   1.57116682837959        5.96241715822635       0.113758274702210     
   2.24385070628661        3.75811254926763        1.72541471996628     
   7.85180003682629        5.47235024149336        2.44534798410984     
   6.24231191822069        5.38130089444163       0.234021967068034     
   5.63100314271498        3.60253943949570        2.43608768002423     
   4.01403666400879        6.01637419573927        1.84440028938845     
   1.68725333828928        1.94773499154823        3.96004309663027     
   1.73071642987856        7.36433423248886        5.47292231269813     
  6.697573758914473E-003   1.74660766246598        6.20173245631865     
   6.30641411550990        1.59257255611738        4.02145574675864     
   6.27635620313701        7.90275368218942        6.30560225915663     
   3.90983160230644        1.37950221106330        5.63569685682416     
   2.42172879811986        5.19853618341746        4.03632151144151     
   2.36021575308041        3.68935618214339        6.36967591087099     
   7.91707127032953        5.58176050893068        5.73830026876065     
   5.62593981183139        6.07528381348040        4.14179636422222     
   5.69708270899683        3.62743597027767        5.76337018398255     
   4.15811102055400        5.98078340740009        6.41832550394684     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.153092973662     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.352924501170965      -0.407840528432035       0.188194067593877     
 -0.553778962098005      -0.364912922388860      -0.168369548902220     
 -9.795867472644953E-002  3.146900106000450E-002 -0.594439735064721     
  0.289410322823702      -0.274120093027470       0.401714025002734     
 -0.150326527566290       0.534430942667941       0.199239252486466     
  0.233954772381476       4.273720641475737E-002 -6.304644792538205E-002
 -0.127427643838741       8.147517886905652E-002  0.103122809360804     
 -0.242570122884604      -0.116872692896555       0.368096416168134     
  0.432188190565569      -0.100582921166607       0.897177822087933     
 -0.447120590128563       0.559528683129953        1.22250208104851     
 -0.610674365734370       0.793326379874767      -0.556590238923783     
  0.544863706257372      -0.536775703003021       0.322247022992357     
 -0.118837519409341      -0.679666615849430      -9.295422333100119E-002
 -4.761622219718119E-003 -0.370265176364719      -0.370260676160451     
 -0.105827104615832      -0.588411641781339       6.903611881167757E-002
 -0.643004260411654       0.748632737468930      -0.499106261047598     
  0.900724418068333       0.139869077870346      -0.887562797853622     
  0.198948415394968      -5.782705516974949E-002  0.248730992033693     
  0.360185011064425       0.328556753862347       0.115657276034620     
 -0.364481756954584      -0.138281449284806      -0.590572735239991     
 -0.100390955240375      -0.263903506890903      -0.331123645665242     
  0.547299657142914      -0.572612893089969      -0.661085926204850     
  0.141299689365963      -0.475130312207076       0.176599942203042     
  0.271103903978897      -0.621395438958746      -0.222748628409735     
 -0.143084566232363       0.275195459904978       0.194249215725318     
  3.623966490342618E-002  0.150785154112184       7.917470619362023E-002
  0.170264922176050       0.222974352925404      -0.526927080028968     
  0.432329374563304       0.325594231454970      -0.287351270153475     
 -0.210554932792019       8.195521881963165E-002  0.416621362395926     
 -0.397934276909174       0.822951660149517       0.424784811090302     
  0.418415218564737       0.219658902290166       0.127208020827210     
  0.188637956004817      -0.347844740772455       0.118286145497958     
  0.118294486013535       0.254182326723087       0.138585093702664     
 -0.476424701820142      -0.162706005457017       0.421856735874734     
 -0.261669544317388       0.441544092520560       0.291102044554157     
 -0.380096530425292       9.963022980460112E-002  1.904663595993247E-002
 -0.140961973032668      -0.426304475122543      -0.176954143052927     
  0.487567846515001       9.515329923522475E-002 -0.498667614554297     
 -0.110951585801805       0.150694050684763      -0.128494299338469     
 -0.433294714061091       0.121658133540280       0.107135884421202     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.70146939927493       -2.18673221020773       -8.66756744596930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.72089461805763       -1.61901039653277       -5.16333838982885     
**************************************************
     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
--------------------------------------------------
  2.312266184708698E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02316752531409       0.392675879560235       6.396261587301943E-002
  2.998640632479932E-002   8.07479051871734       3.432979491581901E-002
 -2.316725539705476E-002 -2.392409434226970E-002   7.76605484782131     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.105918746491494        7.82433737444572       6.767691158728745E-002
   4.27444097293981        7.90534607596204       0.174890118220998     
  0.267165081550177        3.74132518202514       0.228337069369484     
   7.72027081002287        7.64401724893250        4.02244599214665     
   4.20139660336433        3.87924916660779       0.141758663703849     
   3.64583388204542        7.53575545342440        4.05276319985151     
   7.73981453930851        3.68690811296120        4.07333937601823     
   3.87984236386433        3.35306526398748        3.97909774137111     
   1.88459784360001        1.55398893175231        2.02232291703506     
   6.01256216142756        1.74442276711859        2.03879277471808     
   1.98381694220714        5.57183001300812        2.12160357037242     
   5.89232759937605        5.80791925965478        2.14979021619126     
   1.96184664342211        1.69296705039757        5.92925967962316     
   5.97546073915791        1.75645382475421        5.99278723525778     
   2.02679025491422        5.58154568313200        5.96181095828812     
   6.02807091829037        5.69688080637461        6.05156324506494     
   2.08890963676691        1.13045008133716       0.158278654902943     
   1.56602461649296        7.42883593110391        2.46636068235465     
   8.00152553785755        2.14512790912922        1.75189745443866     
   5.66906208650878        1.93774375784841       0.181208979230044     
   6.33132632842885        7.92076670271997        1.87434892149945     
   3.73772160123490        1.37909200029556        2.43167405754888     
   1.57520985199980        5.93749383701448       0.129787411106893     
   2.21099022301486        3.76361601113051        1.74747302239098     
   7.84744349130614        5.47490940577866        2.42771354138080     
   6.22100397328925        5.41808487340504       0.227644705924792     
   5.63216562320898        3.60919226910626        2.41873782232957     
   4.00840822290478        6.01215642249961        1.84631756431697     
   1.68415382436737        1.95332959395040        3.96312878706694     
   1.72326406731719        7.36453693590092        5.48268101272312     
  5.887885568668141E-003   1.74630106232032        6.18845750381815     
   6.33944208285865        1.61334492230978        4.01530187266774     
   6.28749161653936        7.89569699625356        6.27867388346989     
   3.90078604711215        1.37867144051656        5.62290466047251     
   2.40302885921354        5.19353879567698        4.02860162116265     
   2.34371633965611        3.68467774868580        6.32755866455040     
   7.91726436862590        5.58588185358985        5.71438392013229     
   5.60077513263596        6.10297568454343        4.10268281850588     
   5.68735200356918        3.61950368832995        5.77538422401277     
   4.16822770383395        6.01025660887922        6.41931005437960     
==================================================
     Total energy (eV)
--------------------------------------------------
  -330.174975434318     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.333280360328768      -0.318127818399567       0.107608573238092     
 -0.469094395645378      -0.332651693819788      -0.112579921533409     
 -0.302850598401694       1.876007361337817E-002 -0.647574356359107     
  0.300601454283161      -0.119018497279207       0.448177190543121     
 -0.146789599915844       0.544723177518834       0.192031242807385     
  4.259870252349228E-002 -7.196306584850201E-002 -8.319625508469722E-002
  1.260851556218865E-002  5.195074684403260E-002  4.118306059271688E-002
 -0.330194200983439       5.150272256354896E-002  0.278430292603515     
  1.037014771812520E-002 -8.600228673740129E-002  0.791012958983569     
 -0.178206887337438       0.253188233933382        1.33224381122926     
 -0.465527421801665       0.887755984928686      -0.165515950998164     
  0.684773006786983      -0.531828384262550       0.127820178380020     
 -0.278843799147746      -0.866271364346968       0.175113963805359     
  0.197472182574057      -0.503520756951593      -0.364933968113533     
 -0.221574149317805      -0.447342922371253      -0.107852085007480     
 -0.477590340790442       0.821614352456122      -0.346030601533623     
  0.817483062843555       0.124228235683448      -0.802310138269973     
  0.201024074144494       6.320399763670446E-002  4.880844965437248E-002
  0.611228901133223       0.318724730056488       9.165430960640242E-002
 -0.501112629069870      -7.044916322964319E-002 -0.542970568900178     
 -0.270404864950651      -7.500862938044622E-002 -0.330560754371042     
  0.724455857013418      -0.459012810788282      -0.545111515474988     
  0.138180238614648      -0.373410620805274       1.699083365157449E-002
  0.484915596381182      -0.881874721370704      -0.448099299720839     
 -0.256868375424436       0.267377695269811       0.252637743621274     
  0.163563118625232      -4.654944504337484E-002  1.118277664459654E-002
  1.637583814764064E-002  0.223461927631738      -0.514783862771094     
  0.307534588212284       0.335495038989285      -0.386923192509116     
 -9.713780271504009E-002  3.570817484555239E-002  0.229499998991734     
 -0.307610294914976       0.760280863575135       0.439647912231264     
  0.472569076578644       0.254184629567832       0.195324470424992     
 -5.789125049061244E-002 -0.386973337900528       5.808809955726892E-002
  4.347912095139478E-002  0.366674081729070       0.145668359957765     
 -0.361522467226156      -0.134794448995566       0.359497665756262     
 -0.136276018322192       0.441465444213826       0.318528264191951     
 -0.145189459083629       0.161330542142383       0.289385691832572     
 -0.321659646740402      -0.443995525311139      -0.107965472271957     
  0.603630551782253      -0.105274409404290      -0.176264647203504     
 -0.201405741966824       0.371428320981614      -0.220605895329280     
 -0.635927741857770      -7.967436993789256E-002 -4.306507094448084E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.85744620609166      -0.432328280812491       -8.42378934674899     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.97515775583660       -1.25866707823302       -3.44934811169082     
**************************************************
     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
--------------------------------------------------
  2.307192508081264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13992398284690       0.344327860894762       1.557054537537423E-002
  3.010558019609368E-002   8.11477597032803       4.436477870122919E-002
 -2.297856052966195E-002 -2.372923510143830E-002   7.70280114500209     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.79689484562864       0.643895103525371       0.178006303097147     
   3.70612148075706       0.260550689441203       0.353764154933576     
   7.81269783039434        4.61058683370530       0.247890121137165     
   7.26249648598722        8.13712416169047        4.10955492344037     
   3.58288617925093        4.54801343376304       0.338998084911045     
   3.18783365222094        8.16798541329970        4.25392889627446     
   7.18111623756713        4.12379299913547        4.07706910645546     
   3.22520686122970        4.00613104165368        4.06569212283370     
   1.44116699412043        2.04348362798272        2.23446139700180     
   5.51543633413400        2.21927061642796        2.07517111195013     
   1.36401051120803        6.12940272881603        2.35590176547506     
   5.46472233614458        6.24718138497615        2.18176644300959     
   1.40898472813481        2.24782961857365        6.02334398853278     
   5.44235024112790        2.31175334666184        6.00530141727274     
   1.45010436946557        6.18015895465169        6.09265783638508     
   5.48686047600048        6.28217535114350        6.04448936222090     
   1.67490428478395        1.73238898740879       0.169657170496424     
   1.10334523393018        8.12334653983213        2.55228295395954     
   7.67178946884240        2.64822984903769        1.75712113537880     
   5.00249197192782        2.50353841354313       0.222440980503326     
   5.86471613622406       0.321166397079811        1.73608033737428     
   3.29371841685556        1.85200019369525        2.55024176426485     
   1.15121796007386        6.49576071044019       0.421603514233134     
   1.85164610846108        4.27189264769633        1.91862921224075     
   7.45286987893358        6.14310247295751        2.46193102158594     
   5.66159482404700        5.97072126714182       0.183517245339788     
   5.09169906114650        4.14692894498886        2.39174172671537     
   3.58238523663769        6.47138678686865        1.87771448691374     
   1.12554658343723        2.52254684548637        4.15677721340095     
  0.945990021070698        8.06476100684058        5.63530258163239     
   7.56798410724407        2.85860169356465        6.35494004371278     
   5.83652186513096        2.01602976238539        4.05461439457137     
   5.86588011069199       0.463892241530298        6.28500852010917     
   3.22286568920437        1.93089230636250        5.73561634485185     
   1.81007734595197        5.97655905334974        4.16306378181356     
   1.67537092516882        4.33093257836347        6.30137837736987     
   7.38142849589318        6.02102629566659        5.80962987028258     
   5.17503588392654        6.64009662849361        4.17761839887443     
   5.03520586542593        4.22222719397764        5.70709598017683     
   3.60678002451613        6.79769739035797        6.37765444579518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.814950067528     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.359104145078715      -7.877368103649614E-002 -7.100400545717418E-002
  3.136916658590638E-002  0.851376292855389      -0.548947571421538     
 -0.214907069022021       0.379206314912350      -2.110498814531363E-002
  0.237918355116480       8.867890712100598E-002  0.258406298292808     
  0.377189388269992      -0.608469992711964      -0.863461178164315     
 -0.197745870677870      -0.326153810511086       5.812028955489898E-003
  0.107840607024919       0.309015537920396       0.516166041770432     
  0.381169567874466      -0.230079409825813       0.238880024523716     
 -0.706667099359860       0.194242796102807      -0.768502250370161     
 -0.267325643498744       0.371621031898278       7.883608154561451E-002
  0.243360194117825        1.00710106995727       -1.57236921519241     
  0.462208456697793       0.496032079410811       9.959244517056512E-002
 -0.753627562658405      -0.633254837636374       0.483420506048428     
 -0.157452056678538      -0.238842999323478       0.488452120799826     
 -0.733765623211824        1.01555735025131      -0.162731965132488     
 -0.281176027042513       0.389726352886822      -6.614517035427118E-002
  0.143311454899145       6.795882332617431E-002  0.653436786522500     
  0.151762735739355      -0.427678461738744       0.266212504608857     
 -2.638248996695744E-002  0.426813720760533       0.652493946252365     
  2.348555460191347E-002  2.103229638867060E-002  0.317411744621147     
 -0.381451996801908       0.387694165266154       0.484613523480572     
  0.237258713978398      -0.208135987604649      -2.958195929969772E-002
 -2.856320479007048E-002 -0.497979637559483       -1.01930099456863     
 -0.723084391412986      -0.162553342729073       0.299613194022177     
 -0.659273981690406      -0.777771977482984       0.432666839686180     
  0.490304724945511      -0.362139728505318        1.10196863668700     
  0.508211906535541      -0.156141652744786       0.382801423663535     
  8.702960760952118E-002  0.397065357024576       0.446233187039942     
 -0.222271325953763       0.329416285045298      -0.761080264427138     
  0.438370910926277      -0.277060444916031       0.660983718127369     
  0.355182409483419      -0.116085517600795      -0.258022518839481     
  6.651198175647062E-002  0.253656378197086      -0.344988723699943     
 -5.013413841907583E-002 -0.165720690783242      -5.227678675090239E-002
  0.765817735467141      -0.179564391775243      -0.504985140394795     
  0.238153266627152      -0.232823301212842       0.274942019224276     
  0.532978426874970      -0.303023456449793       0.625547113829440     
 -4.155422266836475E-003 -0.119100698245738      -0.420703694098872     
  0.288289983562422       0.191514565946579      -0.818027555092364     
  0.120568783700895      -0.502358357271486      -0.299317923825717     
 -0.523219378859573      -0.586641949032585      -0.192778296223090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9197041169466       -20.1723600325315       -5.74684193209433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.25048344730532      -0.309125563823152       -1.33649357741522     
**************************************************
     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
--------------------------------------------------
  2.307192508081264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14841871805475       0.336891533892392       8.572573341612003E-003
  3.010170212115878E-002   8.11658589513453       4.793928989755823E-002
 -2.297987702995496E-002 -2.373059460946205E-002   7.70324245806437     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80262004534185       0.640381038774544       0.176701575879393     
   3.71768383547389       0.261323031500018       0.343640330905169     
   7.81004338232662        4.61769195591794       0.242772984909864     
   7.27742364660663        8.13029409888676        4.09922745039560     
   3.58182197828424        4.54305965175325       0.338293470332065     
   3.18922525913412        8.17418727768200        4.25259344566155     
   7.17934215441305        4.11685649178628        4.07132373278977     
   3.23204671714202        4.00262984087931        4.06740990200253     
   1.43428033548291        2.04949221881121        2.23904381985331     
   5.51873961846941        2.22719670393365        2.07965252702795     
   1.36324254012898        6.13282644007441        2.35652518616037     
   5.47595478313640        6.24316755091673        2.19183281755256     
   1.40816026664619        2.25371624038219        6.04945823718668     
   5.44650139067603        2.29699991674756        6.01316233127467     
   1.45202577383137        6.18875588012755        6.09897511535087     
   5.48008522410865        6.27831508647568        6.04932419575552     
   1.68248916220381        1.74040353086652       0.176733214233096     
   1.08916200098797        8.12710441077955        2.55477549228580     
   7.68593185742630        2.65363409207391        1.76758042328684     
   5.00561296551456        2.49519440286638       0.248625559404893     
   5.87146077009491       0.303080711493625        1.72852464881870     
   3.32383309430360        1.85293923573714        2.55345599848115     
   1.16609578524271        6.51192323866906       0.399784216458192     
   1.84145661039731        4.26872106223868        1.90071616926164     
   7.46876446426018        6.13456705688341        2.47094661187807     
   5.67085144827603        5.95340182577384       0.204762828934866     
   5.09520076300219        4.18049361144437        2.40204917973282     
   3.55956886689585        6.49171481180191        1.88746207337835     
   1.13271197831723        2.52128289630332        4.15574082018117     
  0.918729717241653        8.06964276982177        5.64162983686031     
   7.56653707410159        2.84506928435432        6.32321308713864     
   5.84003973795554        2.01946632047179        4.04404907870562     
   5.86192531591494       0.469260680610020        6.25266802201090     
   3.21265348753526        1.91857878579453        5.71695412513765     
   1.84002672156209        5.94995654883202        4.14171783673120     
   1.69219130231007        4.33487008362739        6.31981811078594     
   7.39815779688785        6.02308821034460        5.81953005312479     
   5.19026679872175        6.62599288244686        4.17699528440371     
   5.04915240015311        4.21905842256631        5.69524979635409     
   3.61247007678329        6.81686215043219        6.38238660576549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.869839951360     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.352477890316429      -0.113633549736640      -0.121034728834730     
 -2.058602318402234E-002  0.846122914122466      -0.271888443785465     
 -0.132330733123568       0.302540892739727      -6.509242716048179E-002
  7.775250429429933E-002  0.178664288894106       0.312708633727652     
  0.371520276206820      -0.496250982246332      -0.677153545445863     
 -0.138939991435411      -0.374535246591011      -0.124517430005322     
  0.199284807931808       0.285142809907761       0.580548939813284     
  0.389149359764196      -0.312734068128146       0.179344272233269     
 -0.323169192655568       0.211282192214369      -0.678035994114803     
 -0.315407447570555       0.195403794673173       0.218945976087244     
  0.356988706552875       0.936802805085079       -1.78031167685726     
  9.914089343730136E-002  0.605521525323823       6.038208186129507E-002
 -0.787434117305834      -0.569152616528350      -8.683633135410482E-002
 -0.130563643828875       7.327076704708359E-002  0.250084148724197     
 -0.757009703079712       0.896299336974121      -0.320617770275982     
  3.911051580379264E-002  0.337337750032289      -7.226246940330042E-002
  6.948271234518429E-002  2.702453463364221E-002  0.683025068734754     
  0.186809054531993      -0.464308861020929       0.255312766673426     
 -0.144292045434017       0.400619723902400       0.517484392205418     
  4.352330440447257E-002  8.675411288290429E-002 -6.544283973972770E-002
 -0.328985987596097       0.503336098199948       0.476261516156116     
 -0.136143916514045      -0.175543207500756      -7.564037064474183E-002
 -0.152612218522221      -0.493933518361687      -0.774521996769508     
 -0.692902275414945      -8.385116139469188E-002  0.323819185131252     
 -0.604514202098386      -0.743872097315833       0.321244220964298     
  0.402896238204402      -0.266170344882159       0.713657586838365     
  0.538647869864111      -0.413446987225805       0.310925857900391     
  0.395411629356481       0.285046670978230       0.366010931225531     
 -0.236398066853930       0.346511854170456      -0.564455695288759     
  0.617680052365017      -0.381655995097114       0.631721897708100     
  0.427031585754011      -1.239461086685096E-002  5.660060477735976E-002
  8.251207220410012E-002  0.218425607061680      -0.287172720222308     
 -1.815978848278261E-002 -0.350261341302245       0.188299731427941     
  0.860161106727719      -0.116042890156821      -0.262225212930985     
  5.638872460776816E-002  3.434732527496360E-002  0.709984202114721     
  0.451623052914703      -0.262507595567282       0.561748766609770     
 -0.179462952374883      -0.135416983138175      -0.388102270970200     
  0.237876264279297       0.258073187712821      -0.684927094311661     
  6.811008527313842E-002 -0.546322670322279      -0.129189179222259     
 -0.504331513775796      -0.731262155684467      -0.303086850765460     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.1373834298340       -21.8417306492467       -6.92928301970068     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.69655710547413       -1.14427836052819      -0.497442836996429     
**************************************************
     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
--------------------------------------------------
  2.307192508081264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15598227099946       0.330561138392794       2.760207498448696E-003
  3.009630028668169E-002   8.11756716627249       5.098750210634614E-002
 -2.298243792429221E-002 -2.373323916431697E-002   7.70410091304937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.80662890601306       0.637482482141513       0.177331664689460     
   3.72872786481710       0.263831082081209       0.333695721103116     
   7.80614313794162        4.62541810153750       0.238779293425652     
   7.29198864361434        8.12399758185957        4.09040350253938     
   3.58111518506601        4.53728776813850       0.336578037083062     
   3.19014212560600        8.17977543308448        4.25143827070262     
   7.17676742223359        4.11090367900287        4.06638229485042     
   3.23886161408795        3.99852185331007        4.06997188288575     
   1.42567549936512        2.05649502943151        2.24003032824494     
   5.52004607430287        2.23560236909417        2.08652805306803     
   1.36390310666653        6.13997936896816        2.34817391658280     
   5.48707756277600        6.24025284785248        2.20168443940717     
   1.40379854558834        2.25672820912893        6.07571316533594     
   5.45006101975625        2.28287818260953        6.02246717775202     
   1.45120519512528        6.20033384626994        6.10438292701553     
   5.47264932168145        6.27494698859373        6.05425620589401     
   1.69083524226687        1.74827012448197       0.193514571892664     
   1.07679700747005        8.12470997797897        2.55890953587750     
   7.69799812327268        2.66465490588044        1.78519262357937     
   5.00665385556473        2.48961525392744       0.272048021825697     
   5.87113187927653       0.290397677179066        1.72831485721782     
   3.35027709021483        1.85122692019157        2.55389295945420     
   1.17794809438329        6.51975688448973       0.362429350041920     
   1.82045187720339        4.26391765361139        1.88696465818446     
   7.47393599850940        6.11273040020832        2.48535871190193     
   5.68543701524356        5.93356499293309       0.234468935367250     
   5.10585510740397        4.20862202147525        2.41685276606324     
   3.54255684946367        6.51481645541358        1.90512714969525     
   1.13591317679642        2.52568953406137        4.14974919441805     
  0.900678557672766        8.06659196091343        5.65737493418821     
   7.57267258574809        2.83108399742845        6.29144466924563     
   5.84307511171475        2.02994986123373        4.03223683386307     
   5.85876230867096       0.470141666227168        6.22299520951843     
   3.21538446559643        1.90269501728532        5.69584046980339     
   1.87095968309789        5.92369635379114        4.13237132581410     
   1.71426272182506        4.33350945397333        6.34530413220660     
   7.41048767326120        6.02411495323830        5.82549010218114     
   5.21036940424226        6.61834538107682        4.16872246387531     
   5.06175468320888        4.20636947328847        5.68230467409577     
   3.61019615333007        6.82487011124284        6.38269514245507     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.957911198515     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.354893922343562      -0.124498021654696      -0.154816753805502     
 -6.503913025684517E-002  0.823647388486815      -3.539449824570873E-002
 -2.460054923933512E-002  0.220021339744175      -7.477590234278851E-002
 -9.560352993753243E-002  0.250517938974969       0.369798715649695     
  0.327199674682348      -0.401090242653693      -0.465200535967773     
 -6.429925103184639E-002 -0.445096420763721      -0.265654665868525     
  0.288841834570544       0.285536148617547       0.597116020453683     
  0.373383001412369      -0.407759099253305       0.130485731562387     
  5.273085534634738E-003  0.259426487932561      -0.555376008501922     
 -0.348126564829797       6.288065093765956E-002  0.362604177793676     
  0.475873530954103       0.737435971567682       -1.65627935955936     
 -0.176418955881780       0.691078020504396       6.638804266759493E-002
 -0.604115041726651      -0.499587128229781      -0.649049781245537     
 -0.134753322376605       0.354729460334676      -1.869395131252373E-002
 -0.693708215405978       0.584705419781744      -0.477712945734079     
  0.309148037549578       0.275459075141168      -0.102862822147766     
 -1.022349478652525E-002 -3.704874203380822E-002  0.625184043611523     
  0.188563999522347      -0.483136366159230       0.191805216116731     
 -0.272127656514975       0.306346858373989       0.320164165796901     
  7.725780816528477E-002  0.135066122649264      -0.438016119962906     
 -0.207251759408136       0.551235512331242       0.404344179883703     
 -0.425722928218731      -0.130548559607484      -0.113567064672437     
 -0.281557583180529      -0.409237188706593      -0.402655446758613     
 -0.572164073146730       5.017878960911387E-002  0.285302488230818     
 -0.469919143019420      -0.594268791515786       0.167762152796888     
  0.253608168592211      -0.135920868492952       0.249807950169473     
  0.472620360480087      -0.626571414093855       0.213913102717246     
  0.588424389497783       0.163441937751037       0.200765637899770     
 -0.186913626490980       0.280738047524690      -0.334900047380480     
  0.705137265958476      -0.390187449809265       0.558255507331905     
  0.433439287743758       1.836439111956581E-002  0.385280310743522     
  0.116516734514428       9.335128460385214E-002 -0.152355203432267     
  2.371546757665023E-002 -0.512339658293798       0.421485897968051     
  0.719095531514282      -1.864732817922311E-002  3.586384660585173E-002
 -0.190796288100273       0.322396436414459       0.857910955197313     
  0.337581832519873      -0.121115134477064       0.454317438504831     
 -0.333887299724304      -0.137016147274250      -0.326547125853101     
  0.168653162463612       0.299806398903635      -0.451612958429806     
  3.273473389784898E-002 -0.477529855661301       7.933689094232692E-002
 -0.370910081986499      -0.827435275769287      -0.329326108696919     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.1052254426528       -22.6585849197796       -9.87762357502137     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.22670483685760       -1.87576048682704       0.597473622181354     
**************************************************
     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
--------------------------------------------------
  2.307192508081264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08328296624596       0.122722328940783       2.477444683047690E-002
  2.913686806015148E-002   7.86012735313329       5.103985584817562E-002
 -2.343023873686590E-002 -2.419566894551226E-002   7.85421129955242     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.282159866414307        7.65109482157270        1.51662572869281     
   4.43020392466283        7.75199957868537        1.59134531975169     
  0.158282186393775        3.78663802077366        1.52500736453707     
   8.02619808059629        7.45241423145427        5.54251811500496     
   4.11024711388556        3.93571355381867        1.53504267264216     
   3.86218160618451        7.35917299985108        5.52562124736681     
   7.88232133711531        3.55962917867862        5.45628321883105     
   3.91070394411842        3.35843916594745        5.53796438350350     
   2.02893456703577        1.66591305592727        3.51380785647428     
   6.13158874360601        1.74366315495641        3.51253165405091     
   2.10375545353823        5.45587827924901        3.55609880946153     
   6.14243964815069        5.69342461390804        3.45339420033837     
   2.03749351496463        1.65691715017780        7.48138451370595     
   6.07812912673796        1.83692254428099        7.45668906695972     
   1.99643186768845        5.51483435354460        7.45190031982142     
   6.14463890839180        5.70746336004581        7.50390553944957     
   2.30489625368413        1.30747855670519        1.50538400235784     
   1.72913097777790        7.50473921622428        3.80043757926930     
  3.364053108949696E-002   1.96568754217194        3.20053204155195     
   5.61609687803030        2.08460191228596        1.55797875562752     
   6.43768213555254        7.64093848939443        3.17434726581142     
   3.97064989358860        1.41068229096577        3.93064505598476     
   1.82553641404031        5.51854696782384        1.52160560002885     
   2.30375395996748        3.61942954048855        3.30808315864905     
  5.931709514782423E-002   5.30536687477980        4.03637681512322     
   6.34848425843511        5.26020002826297        1.51433296734713     
   5.89515946289576        3.81019334676678        3.94937663550828     
   4.16711649558386        6.00563452544672        3.21573152649742     
   1.76621160278309        1.83366473642844        5.48549535731456     
   1.78778148067312        7.51087361442012        7.27806950099797     
  0.107796285492620        1.95601938035537       7.123501130622474E-002
   6.35697210656845        1.62022638140559        5.52624183037990     
   6.40739162517003        7.82751255278609        7.88750736703280     
   4.01625517784101        1.39962430544168        7.22963880719365     
   2.47419713366803        5.41659846008481        5.55979428034523     
   2.45277911542200        3.62625795081292        7.64642765842583     
   8.03577323036487        5.47040366818611        7.13306239791017     
   5.85020361544450        6.10640858000580        5.56774418787096     
   5.75926848495771        3.66157914801355        7.20309310581939     
   4.24616371764797        5.85748149044848       6.830954476166981E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.446061883835     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.121241771564439       0.559276018660468       0.430051947126504     
 -0.609713309252135       0.574342798858207      -0.230821056047152     
  1.003338851538786E-002  -1.02823147689688       0.410968418684888     
 -0.114033938757464       0.252488443216065      -0.345752817001473     
  0.541610882345933      -0.227400398017438       0.122730238457351     
  0.196480368890599       0.777107737476582       8.422327951124142E-002
 -5.752138257588782E-002  0.120314319039283       0.208306077869576     
  0.601972678030947       4.481171844171249E-002 -7.180830118999210E-002
  9.764240869541850E-003 -0.877801098424436      -0.107749118927582     
 -0.592339655056331       0.534745415368209      -0.110758175422007     
 -0.441060912385618        2.14444157084313       0.270502407357540     
 -0.130038958657684      -3.716250922057135E-002   1.59610956882632     
  0.391128525543928      -0.452710068094990      -0.139792993457803     
 -0.343477274161508      -0.826234259330788       0.813920678002369     
  0.935230686287085       0.445872563158785      -0.277723417443748     
  -1.08345287047369      -0.156964617556837      -0.688922060313175     
  3.417195828095778E-002  8.348330499482483E-002  0.645529544791373     
  2.320406551201072E-003 -0.328774734310592      -0.209333103117694     
  0.476797007242634      -0.144429413209859       6.958667208753011E-002
  0.412826677471080      -7.940759576008907E-002  0.276522956553873     
  0.253525148472783      -4.604623147473732E-002  1.183272588633610E-002
  0.192266111192360       9.769404111657765E-002 -0.408537850214629     
 -0.677186951021656       0.928829644356746       0.426796105088395     
  0.350568142979884      -0.595332378382026       0.125983282687942     
 -0.258954268062462       0.119039688678187       -1.03819680571470     
  0.521154410569951       0.413585798234922       0.347473294600617     
 -0.309014231314886      -0.541656809637204      -0.427306247512609     
 -0.229772364627730      -0.637026898832833       0.166407845874158     
 -0.386584905503384       0.541197166250770       0.570278472057659     
 -0.363974773694592      -0.477748020038454      -0.112048261902552     
  0.187643302613446       3.429229141759116E-003 -0.833504741737868     
  0.589722142516909      -0.573175396027155      -2.490680227709874E-002
  0.378855236966261      -0.739695691331457      -5.823483036481043E-002
 -0.475108742272892       8.125639262907942E-003 -0.616763240237976     
  3.097394634763887E-002 -0.504630103009475      -0.156172560406644     
 -0.610115753932081      -0.272233511550122      -0.264073512967152     
  2.140060319234824E-002 -0.169303125944268       0.311278126635041     
  0.267076951319399       0.241058093331259       0.359146698883034     
  0.182341903386938       0.157673028011429      -0.492304766880747     
 -8.544933286305900E-003  0.659915873421234      -0.644597019665898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.0889895609225        19.3382599547438       -4.85070619941737     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.19877023440055      -0.836909216994942        3.22684023478586     
**************************************************
     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
--------------------------------------------------
  2.307192508081264E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08424149455977       0.126462008925018       2.508559064431747E-002
  2.908717993942933E-002   7.85393969500584       6.000168966024935E-002
 -2.343355744335149E-002 -2.419909606908973E-002   7.85532378595490     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.286394024368467        7.65016144624943        1.52303722302071     
   4.41623239886078        7.74221536568521        1.60003470515827     
  0.161029898553005        3.78186262911697        1.52876719257301     
   8.03714659986048        7.44877408052462        5.55595940814070     
   4.11074244465645        3.94734060688961        1.54761965906473     
   3.85514988696516        7.35877423223896        5.54347465988877     
   7.87957807877156        3.55619113975259        5.46477618200893     
   3.92155652637022        3.34832263597802        5.54577577617380     
   2.03540369637110        1.66558190112995        3.52455899912325     
   6.13575120828696        1.75413983900143        3.51943256517813     
   2.09906363223201        5.44980154979313        3.55144616811039     
   6.14285456991826        5.70309877850060        3.47235485572460     
   2.04176241568283        1.64213486746647        7.47548959960106     
   6.07777207338806        1.84512071093643        7.44591401106826     
   1.99111436951988        5.50005231879559        7.45475086153454     
   6.13917164444158        5.69740396058472        7.51113837932289     
   2.30747267551688        1.29063898392565        1.51727619255124     
   1.75921393428847        7.49809416272081        3.82539046726801     
  1.482963549887394E-002   1.95754284670743        3.20658688277169     
   5.63120729345924        2.10862164171126        1.57304812055539     
   6.42810930797713        7.60202050082120        3.16477041235776     
   3.94661886489609        1.42386519647276        3.92116171417430     
   1.82567531715190        5.49974475247108        1.53113048946272     
   2.30892120053096        3.63252913782068        3.32809480307710     
  7.519079355248029E-002   5.32166486360028        4.03955946354315     
   6.36489405170290        5.26121703638869        1.52744409845344     
   5.89077796107800        3.82837495663938        3.95505165705982     
   4.15837705876832        5.97597418830980        3.21942526663559     
   1.72499368628663        1.85547093395791        5.51388116233693     
   1.78885024391543        7.49144195694354        7.28929810676507     
  0.124189845504188        1.96634461279828       9.845628197704655E-002
   6.35202336010173        1.63653373184542        5.54213436310576     
   6.38907853230064        7.79163311684766        7.90016155389807     
   3.99728528570659        1.39565900761439        7.23446801424126     
   2.50422567228282        5.43880831961940        5.56954208531642     
   2.46900225727881        3.63669550604640        7.64593231240583     
   8.06676457901943        5.45803892924979        7.17971430631912     
   5.87696420041925        6.14013797721142        5.59273636548193     
   5.74192826667203        3.65642382190124        7.20006681220753     
   4.24103008407244        5.85127758714115       7.390258047911372E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.425423218498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.113620278961689E-002  0.465452056405092       0.471907959566476     
 -0.439900663622739       0.636138414799127      -0.161696257943050     
 -4.953397778799866E-002 -0.971819853708517       0.508960091084142     
 -0.108430221212114       0.226257498288323      -0.362578458959375     
  0.580651965555185      -0.348355650516349       0.171216407637586     
  0.289167553491826       0.735468958587827       1.502693834761297E-002
  4.396354711806737E-003  0.300931509091295       0.114208774738130     
  0.403552572135064       0.233399269293716      -0.152545560951986     
 -0.212753881644057      -0.790306832533295      -0.162851822801410     
 -0.672950421478862       0.363592865875547      -0.276874352090175     
 -0.328007021349402        2.38146300688904       0.526352287641587     
 -0.149166145500731      -0.248864358499321        1.39940869911863     
  0.297225097563603      -0.182678061394753       0.200635943651324     
 -0.338852616159639       -1.21764542775814        1.31512324867320     
   1.09742783188268       0.491614231467499      -0.203551598991105     
 -0.835129840056292      -3.870827237518946E-002 -0.462685748318038     
  5.594532702272775E-003  0.135352568156515       0.391354518320544     
 -0.124151002363301      -0.321791871538274      -0.221197314336494     
  0.690281366575985      -0.183682989858490       0.153637213272247     
  0.337454534121269      -0.261764098895440       5.823271646485559E-002
  0.264088332078595       0.274436311591913       9.635370457558845E-002
  0.427973485693787       4.545300177991784E-002 -0.219346639199455     
 -0.592599673689858        1.06494111137915       0.329810287583731     
  0.291719930428458      -0.891454706022276       0.107562810237293     
 -0.286241728320888      -2.060708578329180E-002 -0.853917333461608     
  0.321083539348144       0.390331881328310       0.224035248416024     
 -0.242513244020599      -0.413012279302452      -0.277112130232932     
 -0.188909144829088      -0.485735382313839       0.159693832238110     
 -0.215533516988906       0.363758002718962       0.423939470167131     
 -0.387144278572160      -0.382562740292943      -0.122105863975131     
  0.131616726600249      -0.222585834698024       -1.02690329408159     
  0.563164495581749      -0.647099590473162      -0.207966752235339     
  0.470409511030171      -0.343525686982210      -9.408932373228283E-002
 -0.429659365295713      -2.893390333168788E-002 -0.671869464548962     
 -0.126298845282710      -0.704115271590672      -0.140862368599845     
 -0.622674267548401      -0.475461708832224      -0.277958537176697     
 -0.322376535684298      -0.171538956768756       6.429588123382965E-002
  0.240632155040161       8.331756587051672E-002  0.239627774891038     
  0.280936447923904       0.484318915087502      -0.475933502765290     
  5.576770176279222E-003  0.690942250611186      -0.644118543590631     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1305015903966        25.2645033346465       -3.47276395839174     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.71783833601840      -0.178565873483189        3.68402149189740     
**************************************************
     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
--------------------------------------------------
  2.310545109301383E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05198454995394       0.172193618186699       7.533084513319269E-002
  2.885025361120441E-002   7.85346006689869       0.139128769599782     
 -2.350591090568204E-002 -2.427381320890790E-002   7.87957788716335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.204624352184047        7.71696798253781        1.69733968619161     
   4.23121452183682        7.74255762661948        1.74778543907476     
  0.195750237616861        3.68632231368371        1.63608160009233     
  1.217630336519207E-002   7.37287607605302        5.63783644395300     
   4.21198001409353        4.04947125049826        1.78724797643614     
   3.87019511617811        7.50043841045318        5.71974200811667     
   7.82361112229334        3.60760932924225        5.64828343912612     
   3.99297937066166        3.32879775147230        5.54868901365221     
   2.08713988682741        1.67190484632407        3.58629989227452     
   6.03377888821363        1.75755307950321        3.56633997856005     
   2.08117668278587        5.59895116266534        3.68058888845867     
   6.06878604577586        5.77720948743664        3.73681667336187     
   1.98460644758320        1.63498410839790        7.48243562178503     
   6.07801150962025        1.66726627229103        7.57852070283566     
   2.12770333970320        5.50231899696008        7.57307760701447     
   6.12901381642333        5.74136167448690        7.62334544437858     
   2.23056775741811        1.23648376288969        1.46660486420558     
   1.78375709326444        7.53063732235577        4.05757275425973     
  0.168091768553668        1.94838722878599        3.13356994152675     
   5.74981087720961        2.12610743899176        1.65246463459852     
   6.35079816470422        7.80596247943551        3.36553284720340     
   3.93801712876590        1.38789760238029        3.83490382570821     
   1.78780719788897        5.90005222190606        1.66005692472051     
   2.34935417256158        3.72540233578440        3.18889880338963     
  5.265778150574854E-002   5.28269741343051        3.86631129943325     
   6.17608558326168        5.32111153151641        1.70210845484522     
   5.81114467374380        3.58997474583258        3.97159209322043     
   4.09976925376679        6.10338143435390        3.41082932157828     
   1.97436426481135        1.85994093494873        5.54225456620719     
   1.71303036565432        7.38194267045322        7.21224138244954     
   7.99416503029583        1.98060106474841        7.87563296473963     
   6.46015196896629        1.47920398364299        5.57886877298462     
   6.43578943829590        7.64906552251165        8.02977437133472     
   4.09654853017144        1.39116503103547        7.24298040226636     
   2.33636978291972        5.18145195163233        5.60329437829437     
   2.40748257147315        3.71173992081328       0.200782247424851     
   8.04270486926259        5.27895060377367        7.28333474113245     
   5.83193990125694        5.99995081375596        5.67660460077207     
   5.75429994673339        3.45665917340280        7.18195074508871     
   4.09431158119267        5.95463420007734        7.85401177621986     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.321665538366     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.184283152437640      -0.217573111895952       0.231021648458481     
  0.153385111602393       0.561919005453063      -0.440329899584261     
  0.230267073298403       0.757114485484106      -0.217698295408563     
 -0.517525546870498      -0.618033660329638      -0.166952599736064     
 -7.066809961808831E-002  -1.05519753455797       -1.11211049010689     
 -0.156617308539562      -0.734046118306875      -0.160716286053415     
  0.141803813974198       0.139652163574764      -0.300653316848033     
 -0.102974851697946       0.791591670230413       0.847087650381383     
 -0.862069818845507       4.242941094404817E-002  -1.12165738248219     
  0.541530919233503       4.405402184844484E-002  2.625661546443283E-002
 -0.541511128495481       6.401810846252383E-002 -0.252447175799942     
  0.564418909150784      -0.323824286811862      -0.325382681428466     
  0.650460209309979       6.383502130936776E-002  0.454213798959308     
 -0.542944685983618       0.541535827560467       2.771834529422961E-003
 -0.750053088458484       0.253588291726477       0.217296722462565     
 -0.747336052844523       -1.15789533430375      -0.182201221547384     
  8.147700343740608E-002 -0.135640485982920       0.695568554236031     
  4.565269818625375E-002 -0.551919030257956      -0.269411113169928     
  4.947575834246331E-002 -0.477103040716782       0.938992368227894     
 -0.145297799151298      -0.447965641902782      -7.749528775969505E-002
  0.275653631614037      -0.674958174555273      -0.137982228600800     
  0.698435344884418       0.249579043124764      -7.027971332758458E-003
 -5.827247399874088E-002  9.003459598731600E-002  0.136384443441438     
  2.244292646757089E-003 -0.256788547942483       0.829591409903247     
 -0.763312659180770       0.132471321416014       9.386070811871854E-002
   1.00885447432316       0.361674806583670       9.708306490707662E-003
 -0.238808160347980       0.719480208782959       0.170231120942918     
  8.800898045514413E-002 -0.775123666609903       0.383759450649295     
 -0.977301539914457       0.730277499919206       0.536694811463259     
  0.421439974349676       8.699057764683447E-002  0.177471249348618     
  0.982773113112344       0.308279742276688      -0.265706871981997     
 -0.116770311066774      -0.236658911076237      -0.349785143333847     
 -5.543830339490241E-002  0.549654439162444       5.958059011549808E-002
 -0.308050205364231      -0.459689248797577      -0.170928845411922     
  0.511295064799261       3.559881448178689E-002  7.015374017731635E-002
 -0.334595008496442      -0.298807853524438      -0.906238441120210     
 -0.373654803888730       0.359792547124091       0.461766007909227     
  0.236051398450661       0.219520609500248       0.149598139445253     
  0.181386467371685        1.26128571141757      -0.125796002492744     
  0.620408270162394       7.213725257184636E-002  0.101580136086941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5413761525956        34.6137267125399       -5.75609989447532     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01176263790284       -7.89440044003269       -8.01942624154132     
**************************************************
     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
--------------------------------------------------
  2.310545109301383E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04787262574586       0.176679606587933       7.663993265396984E-002
  2.887388501260349E-002   7.86191212733535       0.141774697949960     
 -2.350780788270598E-002 -2.427577215729937E-002   7.88021378586823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.192064444810853        7.72737153922924        1.71322288403522     
   4.22605988584056        7.75510856455261        1.75544140957417     
  0.196813000286128        3.68915497564308        1.64088751007827     
   8.05242105813613        7.56360771710142        5.71686120837177     
   4.22228580687530        4.05219284344115        1.79471077072347     
   3.87643896220207        7.51368510557839        5.72470456194948     
   7.82162055516750        3.61317821350137        5.65461742156403     
   3.99005090881226        3.33811752706462        5.54697348968004     
   2.08866985200179        1.68745626352051        3.56753287654266     
   6.03402099613675        1.74815435483775        3.56612327045123     
   2.07797579365107        5.59435841611258        3.67881733312529     
   6.06239397705199        5.78641661354692        3.72058788220400     
   1.99143927015094        1.64580069330219        7.47544355304865     
   6.07842361856086        1.67797290107812        7.56094792107157     
   2.12256536938956        5.51780940379022        7.58720025063099     
   6.13279626781663        5.74391749328814        7.62144247333326     
   2.21765973309261        1.23230090053054        1.48569810249876     
   1.76900216857871        7.51565588492079        4.04985532875415     
  0.167234767180902        1.95776335538892        3.12568971691493     
   5.73635324395075        2.11202490000439        1.67056520713086     
   6.36807783901939        7.78495308730433        3.35819559499308     
   3.95365219232166        1.40990682803761        3.82108840396470     
   1.80920199119577        5.90567599216622        1.66503936988253     
   2.33379766179912        3.74063195266382        3.20101358505239     
  4.429319499491841E-002   5.28250040864046        3.88386023924387     
   6.18877680085772        5.32637229442029        1.72654208927154     
   5.79205394213456        3.60405854728875        3.98992571287311     
   4.11231958750983        6.12665221329960        3.45504446235553     
   1.99227640617247        1.90024976381638        5.58075217910476     
   1.73145318753816        7.38748580707713        7.21393641816091     
   7.98155930484243        1.99421916159388        7.87205283455037     
   6.44503630154447        1.48058391496323        5.58156046794145     
   6.43749692878067        7.65846559390695        8.02861570028443     
   4.12144895622280        1.40768160667932        7.27752781497997     
   2.32004350161919        5.18444478284088        5.61985684621957     
   2.38273593803317        3.73668182480261       0.204197260177857     
 -1.535939097104963E-003   5.14415456117054        7.21746293129388     
   5.80603361663773        5.96719417253522        5.70061493110081     
   5.73171194316721        3.43427531659971        7.18125627044153     
   4.12476411602400        5.93582398381716        7.86477253238698     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.343231946506     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.378940654781045      -0.266135183512076       7.655310623275521E-003
  9.208806519941863E-002  0.505128510946398      -0.527559043838779     
  0.288047190039983       0.823859265414332      -0.316079833505951     
 -0.295959793056222      -0.856184536666699      -6.797697238752959E-002
 -0.221138945090640       -1.02936557235959       -1.17050865045614     
 -0.227831377986929      -0.802784467077271      -0.110530835102278     
  0.171739637991174       0.373364553358274      -0.268329269056551     
 -0.158461128325078       0.962981822236068       0.891722222324451     
 -0.770993199796562      -0.125418333855999      -0.804693146746974     
  0.466499729066415       0.274936965859600       0.114181603006939     
 -0.555971021537801       0.286535306916121      -1.012986410916928E-002
  0.656753579016262      -0.431338690136337       0.207812748733807     
  0.611593772931229      -2.685997848693714E-002   1.00120107174743     
 -0.586840691196196       4.399021665498631E-002  0.381506273390517     
 -0.622943929241682       0.206058994456090       8.266293770428332E-002
 -0.764626805224829       -1.02493909963897       2.016106163974659E-002
  0.141003070386412      -4.715613884803164E-002  0.367528304186270     
  9.669397228835284E-002 -0.216136318266720      -0.122884633546547     
 -6.713494142541983E-002 -0.561498369794196        1.08720987879087     
 -6.292062845500691E-002 -0.378596967813096      -0.218422351028588     
  0.151411108026547      -0.252937708616679       7.924676518729311E-002
  0.488662290607478       7.462150484368024E-002  9.440013216913563E-002
 -0.110454980654319       0.194271082988444       0.212690578647769     
  0.152189004951090      -0.356150916595362       0.702887333390022     
 -0.872846095487086       8.398130655197560E-002  1.402120323538027E-002
  0.901750742472419       0.287093404064344      -0.179349444915098     
 -6.101763123649346E-002  0.404292542297460      -5.026727769051402E-002
  8.196200256180797E-002 -0.789650020052205       0.148384366740257     
  -1.01985880026600       0.480829790743560      -0.113199790415252     
  0.397208948727257       0.286526306401442       9.181533301653214E-002
  0.981630526221837       0.320133527857405      -0.270493335396889     
 -5.974501229989009E-002 -0.297693669666969      -0.486731049998979     
 -4.920589367637222E-002  0.599149227748829       3.834856471319149E-002
 -0.527562396607356      -0.647068770837002      -0.321633708307865     
  0.560539819516374       4.874705795740457E-002 -6.756502194593035E-002
 -0.190975836331627      -0.547565322672330      -0.711763570322196     
 -0.544764673613658       0.163256013085906       0.358456024866904     
  0.328381671692761       0.364257413239574      -0.249412116071553     
  0.377150220175441        1.68342129156615      -4.945669038095310E-002
  0.420165363307940       0.199298268892758       0.163754010140142     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.7280390589650        31.8007607451479       -7.99623618964967     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.82453179599451       -9.06622690112116       -8.56266106467888     
**************************************************
     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
--------------------------------------------------
  2.310545109301383E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04411335048124       0.180857160651073       7.701777705395052E-002
  2.890292400723462E-002   7.87076387826708       0.143102085883237     
 -2.350942238765817E-002 -2.427743940569411E-002   7.88075499516957     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.179680754304039        7.73748536323828        1.72789067218917     
   4.22105960560630        7.76891772876855        1.76058449592427     
  0.197378690035199        3.69307457488211        1.64494224544720     
   8.04104183969785        7.58117253785088        5.71854703264210     
   4.23278953763810        4.05289286059484        1.79931154177994     
   3.88149383280924        7.52609336343822        5.72841153543764     
   7.82025241205821        3.61967680900435        5.65828722013801     
   3.98847946077236        3.34772519138366        5.54512470327264     
   2.08644208543420        1.70286480188093        3.54334633964650     
   6.03504232280629        1.73947390144433        3.56546013174653     
   2.07413166010630        5.59213779956665        3.67547146971632     
   6.05798503261343        5.79454315263897        3.70517603384437     
   1.99987260765238        1.65596193997732        7.47319034029340     
   6.07628646742528        1.68943604294886        7.54413710660141     
   2.11389264216780        5.53576818623453        7.60081437104389     
   6.13299762706751        5.74252209585005        7.61749597282656     
   2.20996970466469        1.22571940351572        1.50776633178556     
   1.75518768370923        7.49733587845611        4.03838862100359     
  0.166167342923858        1.95930365119591        3.13173643151970     
   5.72429500704893        2.09437375890326        1.68349586728478     
   6.38863171755329        7.75944179159518        3.35090345053327     
   3.97881735894977        1.43304001290152        3.80841664922324     
   1.83047695231082        5.91735908901849        1.66787955368846     
   2.32229802245430        3.75189590537179        3.22415205674505     
  3.005764458289116E-002   5.28244107741164        3.89928715643011     
   6.21628149585828        5.33875221336709        1.74538422271159     
   5.77208892632284        3.62331145674306        4.00572853779169     
   4.12138545284279        6.13694671417814        3.49723844807586     
   1.99439238508447        1.94855889995885        5.61924185287357     
   1.75868209946017        7.39668134084229        7.21633155407637     
   7.97788591815745        2.01431177555641        7.86121627804245     
   6.43151549756064        1.47591020346042        5.57585391731253     
   6.43602980674559        7.67515408644649        8.02689902923022     
   4.14042880766350        1.41618549615009        7.30555531978440     
   2.30991508310591        5.18791726141567        5.63536221608745     
   2.35282327515693        3.75312052615559       0.195352125748791     
 -7.387657350194455E-004   5.18337365784483        7.22992459992312     
   5.78568849402586        5.94190044069733        5.71725312150225     
   5.71609929094508        3.43476236181980        7.17874599310814     
   4.15899707890685        5.92036587127732        7.87965181490356     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.364777061186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.532871883713722      -0.319447892788024      -0.228832798816361     
  8.748019561323997E-002  0.403222965500800      -0.559551180449026     
  0.336746768257266       0.834025308892711      -0.384270418993828     
 -0.101886742932062       -1.03168961829458       3.032194092593537E-002
 -0.324065175881102      -0.966073033093914       -1.18671396796922     
 -0.246393748593225      -0.877172327113483      -8.618811031756550E-002
  0.210959475122289       0.541212014910505      -0.208969348644291     
 -0.240225302020502        1.11994827181983       0.917456827902927     
 -0.539872028628559      -0.269008689986328      -0.408725558033822     
  0.416294566634256       0.429011376197813       0.208281106955188     
 -0.551493895227633       0.463384236409803       0.242885544674458     
  0.724362518411566      -0.555653012783561       0.664888220641775     
  0.535046868508714      -9.905374722703858E-002   1.45376739335284     
 -0.518586824959220      -0.270985328855605       0.657545128638195     
 -0.464126091595641       8.520551749341998E-002 -9.271746143394528E-002
 -0.702535911529593      -0.821719445435766       0.203613539660779     
  0.167244695043917       5.957857154157182E-002  1.845360598704763E-002
  0.137246387685265       0.117036754431626       2.067918661910918E-002
 -0.229185985546903      -0.546279483904510        1.07217632770337     
  1.746542609916529E-002 -0.255385049024339      -0.272014485140118     
 -1.126869623227823E-002  0.182893646203604       0.273286980950027     
  0.140868494899361      -0.102840587390578       0.195073970952741     
 -0.153951918929468       0.205592617761835       0.302855456280516     
  0.280512390980457      -0.447795011881140       0.463311045112947     
 -0.869402687423189       3.625086958779850E-002 -5.763633181054053E-002
  0.682106628406209       0.137146993034349      -0.341700533835916     
  0.130883168493216       0.130984258171325      -0.298459203676363     
  0.100428961165491      -0.739293955221116      -0.136403152696649     
 -0.997878368801882       0.212741623913156      -0.683529519579627     
  0.320589840950977       0.494831586718429      -5.750461717404970E-003
  0.938979838411574       0.289507765372844      -0.217537668133262     
 -3.765500554235944E-002 -0.269760547351362      -0.579516917975349     
 -3.756521052980517E-002  0.534206610922697      -1.682475444137211E-003
 -0.765954190554671      -0.725992342938376      -0.435432665083335     
  0.566389325919656       9.892400233525513E-002 -0.179537066077980     
 -2.908453325420991E-002 -0.705433903306534      -0.432024464688869     
 -0.631859537832455       1.576810283858267E-002  0.251714181243819     
  0.383367845884138       0.512729911490843      -0.513075823969333     
  0.518705642815220        1.81015231793725       4.854499456753271E-002
  0.191779987234398       0.285422781320964       0.235204330541184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1471964008070        27.3552776702978       -9.51001488703400     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.02752066650602       -9.42309086254255       -9.08783698532810     
**************************************************
     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
--------------------------------------------------
  2.310545109301383E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04017622764805       0.184895543510884       7.599200832427903E-002
  2.893845823971528E-002   7.88012792547474       0.142886126375566     
 -2.351202734635849E-002 -2.428012946448018E-002   7.88162822128151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.168434795839340        7.74660931675877        1.74099927413287     
   4.21695243826177        7.78400206271012        1.76233439254923     
  0.197985285478382        3.69877949821663        1.64814644276015     
   8.03030100639559        7.59747146265121        5.71727409608502     
   4.24286241803050        4.05208175424859        1.80026528659328     
   3.88630613916999        7.53757002812995        5.73012124415137     
   7.81898000642399        3.62619116569029        5.65955924785803     
   3.98759174746504        3.35844941236016        5.54393651131669     
   2.08141515902889        1.71846375672938        3.51797173212214     
   6.03752532473825        1.73156915000222        3.56484619764368     
   2.06883121766301        5.59293795884773        3.67194656739357     
   6.05573693770605        5.80083556334538        3.69171508041771     
   2.00863479095667        1.66553378990748        7.47703056312134     
   6.07321328133258        1.69957192659968        7.52957518347054     
   2.10286485270198        5.55427593745327        7.61388325500890     
   6.13040259068123        5.73706263494782        7.61288812801958     
   2.20408462757621        1.22110054934113        1.52802599846356     
   1.74185975788210        7.47785318291342        4.02628572360879     
  0.160475752299900        1.95586029611724        3.14954453916512     
   5.71466776085337        2.07604937365344        1.68977831336017     
   6.40939240945526        7.73569609131682        3.34298117304064     
   4.00759853607064        1.45373591934519        3.79807714684500     
   1.85152970647434        5.93507314614024        1.67078653121692     
   2.31583893407814        3.75899858031359        3.25415527355392     
  9.723104189932679E-003   5.28342376015690        3.91602357712105     
   6.25580911780385        5.35490182575886        1.75657600273909     
   5.75731573922697        3.64472454575701        4.01776151522138     
   4.13030040072091        6.13654872080388        3.53614506284913     
   1.98379233143108        1.99991182652448        5.65104240861890     
   1.79200209000619        7.41015423093402        7.21978993750085     
   7.98055987178458        2.03788102990005        7.84633101738258     
   6.41765212913142        1.46549073627415        5.55989163240883     
   6.43038783750852        7.70213370668534        8.02282731707198     
   4.15018049106633        1.41419092267631        7.32484569601536     
   2.30738339710762        5.19069922769967        5.65055658056224     
   2.32318036187367        3.75789686755855       0.176174280122004     
   8.03228556512332        5.40630247602716        7.32014094811400     
   5.77073157001635        5.92788174945728        5.72520483705307     
   5.70992279512578        3.46291522313001        7.17501872946492     
   4.19572365821649        5.90676891225801        7.89844771575370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.403916199561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645791829387814      -0.350682789722365      -0.463835700381735     
  0.105601328756699       0.270609894566450      -0.551914342720028     
  0.369939746940814       0.761126891001299      -0.422849772834047     
  4.186632176085739E-002  -1.15056874901832       0.122051331141587     
 -0.363404405997166      -0.873158132765908       -1.15897092283976     
 -0.228182334922090      -0.942380821853350      -7.965113867365829E-002
  0.241322092413565       0.644966860350380      -0.141586740384940     
 -0.312950488724186        1.23129589805147       0.924398025821404     
 -0.260074587707939      -0.383288478352433       1.066791917711984E-003
  0.380464253948022       0.566235835590903       0.264244126667458     
 -0.503578930004017       0.558626758708195       0.483781240973553     
  0.759276501998381      -0.681352527432917        1.05143887556550     
  0.439239501258161      -0.132522291420606        1.65001542597427     
 -0.431163181851484      -0.244375014918382       0.799596447588743     
 -0.290230319897504      -9.907881280568946E-002 -0.287735986339927     
 -0.586828507965578      -0.582605473511032       0.320612532031960     
  0.178616741776978       0.149011110923029      -0.287208278140997     
  0.168331177554702       0.415251695111582       0.137454011917265     
 -0.374699381228598      -0.466774676785197       0.933990616884265     
  7.705440118665163E-002 -0.106111801071015      -0.211416875933807     
 -0.191571698076106       0.537120378377271       0.429025818413173     
 -0.235827917215026      -0.264704331856755       0.264960556556522     
 -0.184775255969542       0.128348607491929       0.373930328452902     
  0.362451895971958      -0.480749820171435       0.161404191676183     
 -0.771579398085619      -3.394817207300611E-003 -0.129504871696970     
  0.401142324612661      -2.017911865752842E-002 -0.439805289805793     
  0.282423580641816      -6.622064288358565E-002 -0.537698410777521     
  0.124812277297750      -0.637153072507336      -0.458307645287347     
 -0.926939787983339      -5.662454290672955E-002  -1.01273361023913     
  0.210837563661774       0.667027691284296      -9.450183381307566E-002
  0.854001295269458       0.228894185592033      -0.134329556386524     
 -3.647935725129915E-002 -0.175178613109436      -0.610578859186444     
 -1.577386104970213E-002  0.321889957507680      -3.814192416739756E-002
 -0.936653356482122      -0.666363783267153      -0.502682733436530     
  0.521858799455608       0.190344363470904      -0.269906166075795     
  0.107515682160905      -0.712340160033911      -0.116545647798334     
 -0.598546024757916      -7.814014945603655E-002  0.150435043849272     
  0.412679258530612       0.660162519938393      -0.649026924213606     
  0.610829636351275        1.49264120785294       0.174726544903001     
 -7.624021203850265E-002  0.351418455168778       0.317190771538328     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2030982478784        21.0747861130007       -11.3195364708115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.808560771280485       -8.91000926851191       -9.64701097017022     
**************************************************
     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
--------------------------------------------------
  2.310545109301383E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98549215089624       0.146920210675382       5.020606181263205E-002
  2.937368735599405E-002   8.01081087988234       0.160291843228847     
 -2.345612270258225E-002 -2.422239850183494E-002   7.86288804168936     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.110236964308272        7.79451446345208        1.80189066197832     
   4.17873122003527        7.87970095792412        1.73311035176821     
  0.339714572120270        3.85079581730826        1.66508250789946     
   7.87957546529323        7.59837131958610        5.77271624772739     
   4.24152187215875        3.90922475526539        1.67489769317271     
   3.95054420672173        7.58528068668950        5.69276059617221     
   7.90193836910125        3.64170592483527        5.64744653640340     
   3.86769269453461        3.56267655123254        5.58000386722329     
   2.00271269075485        1.63786203083733        3.71106951186923     
   5.98952492674514        1.75248852807191        3.64485309482789     
   2.12305720142155        5.72295055583694        3.69611803439229     
   6.08858473024513        5.69187533377106        3.71374857744546     
   1.96916499648437        1.74132896073762        7.50233750393580     
   6.05066243456292        1.77363366297017        7.57248894206555     
   2.05011346663772        5.74776361835625        7.62243277943040     
   6.10024981080733        5.80808468479166        7.68366798921526     
   2.27632988848496        1.29857070867519        1.62777281988030     
   1.80272663250410        7.62582257183863        4.06305567239799     
  0.229002673491162        1.97085690594539        3.23309791179088     
   5.68290070074691        1.94910379319053        1.56532683213159     
   6.26177873887975        7.82241854569874        3.55208333392621     
   3.92468440005021        1.37833630909508        3.89495505406480     
   1.43405530830296        5.95009932632860        1.66147375996967     
   2.34721573524405        3.75938284295846        3.37711092605588     
  5.643329372141062E-002   5.34684398087375        4.05440492501280     
   6.38220524025532        5.41461894402218        1.63860405734877     
   5.76012863206660        3.67703558202130        3.98805472925308     
   4.08253814983547        6.00708007604692        3.21012688285853     
   1.82536826008722        2.11758165710557        5.57655369670954     
   1.69826857364274        7.65324156426206        7.35242981529991     
  0.159630201404995        1.95193851947464        7.89182429797100     
   6.38753808885040        1.58726473991511        5.68350322648181     
   6.28980762853297        7.86765024031140        8.03656630733311     
   3.90235917520618        1.64341954853720        7.20998822996109     
   2.65838953042626        5.60072824607041        5.67333147049051     
   2.35604524185614        3.83273242529806        7.91000744824247     
  0.118481733604932        5.30285119154070        7.13206473448377     
   5.82822322122017        6.09797387648962        5.80364540516444     
   5.74448890634511        3.71332787902830        7.23744876301047     
   4.03956485368691        6.02877758844550        7.88788955814264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.659934133670     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.286089562720422        1.27636173795557       6.734549165121914E-002
  3.820458473170126E-002  0.483484252963833       7.431715281741626E-002
  1.260562946586109E-002 -0.894195737657180       7.224294934860849E-002
  0.196124703242798      -0.235977893600750      -0.372610168924929     
 -0.229165730446446      -8.605581997909145E-002 -0.402112431841977     
 -0.103123210616671       0.451338325684385       0.281739441639748     
  -1.00701775219158       0.219623710755358      -0.117259452379208     
  0.756967251077068      -0.169509854014912       0.570407500335960     
  0.825128385197827       8.152779997662216E-002  -1.77077529944848     
  0.212175521843024      -6.876410528724682E-002  2.206132490089479E-003
 -0.559737767705227      -0.293594261018502      -2.173655155806635E-002
 -0.295011899544671       0.510714379517380       7.038336058048024E-002
   1.36219379458757      -0.560344694859114       0.950104326208751     
 -0.488824276066349       0.793887888831936      -0.306355783129940     
  0.147692257448984      -0.157512579358404      -0.415222523382538     
 -0.593415035256456      -0.820930659412034      -0.929753130243998     
  6.630067047539343E-002  1.515710210238512E-002 -3.241883668464326E-002
 -0.283371350877633      -2.597774847123088E-002  3.282546645347485E-002
  -1.20783665450251      -0.266513684961103       0.588355222641297     
 -0.120242730154433       0.283407014115857       0.977719268266980     
  0.322363182234036      -0.124203050209163      -7.707660564860921E-002
  0.125919300580344       0.236195530851060       0.165022893707459     
   1.16993271224412      -3.914208449693528E-002 -1.024783923926471E-002
  0.327290799400688       0.464665674173530      -0.181444125639921     
  9.816347286641948E-002  0.284664243708573      -0.246238657303650     
 -6.319879337993840E-002  4.542515955365369E-002  0.288445857900961     
 -3.137410166371631E-002  0.200483187720231      -0.461121184646401     
  0.152927352428112      -0.260076646811779       0.371934249042142     
 -0.372137410940255      -0.166934349500281       0.251266001261130     
  0.174634359070528      -0.224655858913294      -0.104363295239473     
 -0.880952232855786       0.179352977861719      -0.265362211159091     
  0.328614106649913      -0.594980584331383      -0.489528749361204     
  0.178214915313894      -0.626134825856779      -0.283809266406033     
  3.495755498694526E-002 -0.979076218585796      -0.117642075800296     
 -0.661475835330599      -0.427185881156303       9.076535764463689E-002
 -0.167008201132619       0.133078020402010       0.110523075497155     
 -0.259767853397871       0.562745322423715       0.474163810914015     
  4.472235588068781E-002  0.437911531728470      -0.217389323937506     
  0.255044928692788       6.167839226215259E-002  0.460725591706519     
  0.200100006901247       0.303231619053503       0.903636834908884     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.80520650267244       -14.9766905299658       -15.6338826586690     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.10995362202853       -11.1405536001273       0.721385952044995     
**************************************************
     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
--------------------------------------------------
  2.333307846268613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97843355228911       0.140235930255341       4.663677496054397E-002
  2.938380008665408E-002   8.01596373710431       0.163350039908460     
 -2.345020054515861E-002 -2.421628287655318E-002   7.86090283461430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.111629714985705        7.80316602743518        1.80013553207365     
   4.17680599922203        7.87914268659635        1.73454408358110     
  0.354228340462321        3.84959851942354        1.66813489768689     
   7.86955532162634        7.59163066013484        5.77809153801361     
   4.23101695039755        3.89923674720477        1.66187502595052     
   3.94859703382188        7.58630846521653        5.69062724593034     
   7.89849914365022        3.63499966847529        5.64520141523532     
   3.86411692718265        3.56846807942380        5.58110709488890     
   2.00273927863604        1.62313510000334        3.71296304316690     
   5.97392622242198        1.75272263545199        3.65921287139424     
   2.13935204244935        5.72004668308217        3.68148952462936     
   6.08363457089493        5.69998882922218        3.70198167830478     
   1.96542671882091        1.73053931348985        7.52301600851538     
   6.04400599591722        1.77607607855537        7.56733456510036     
   2.06504134399133        5.75528240203845        7.62156046935259     
   6.10310683548987        5.81839461765651        7.68037212822488     
   2.30856747556051        1.28162311188776        1.63022786228835     
   1.79086403762228        7.61188118776046        4.08792666547180     
  0.214995525464303        1.97843752008371        3.25614195735526     
   5.65572078760619        1.94333832136432        1.57504385206671     
   6.25651185613352        7.84470514204911        3.56194777007097     
   3.93352925207326        1.38949149167616        3.90589347324518     
   1.44098912042241        5.94114483608643        1.65165634860521     
   2.34857523066545        3.77097386263201        3.38873622062102     
  3.103817190904045E-002   5.37600678360071        4.06282830888579     
   6.37118000350401        5.40197521505294        1.66243425267353     
   5.75236203496478        3.67953056308048        4.01370780304452     
   4.04499074756786        6.01199096457036        3.23200456742519     
   1.80759886731577        2.11588730107364        5.56025616499945     
   1.66197611740100        7.63015538015389        7.36463245507878     
  0.147469918012962        1.95419980846891        7.88794319175092     
   6.44499510110109        1.54829274037101        5.66618195846582     
   6.27396249483613        7.86489903367366        8.04173425117046     
   3.90338383204238        1.59551683536953        7.21918663970634     
   2.65569201669584        5.62056122789176        5.66110725393330     
   2.35850810171807        3.86260388116048        7.88926545724561     
  0.124979435848789        5.31175101672399        7.14257791075145     
   5.80336180421015        6.09141700907097        5.78197962069815     
   5.74314506812235        3.74151465949517        7.27514361125883     
   4.01654503414709        6.03625937876743        7.86605093455664     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.719242000967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.243479517751805        1.14747025522885       0.163138697552870     
  0.214308756794468       0.438599165973385       2.565017382426618E-002
 -0.225948791312764      -0.838240731535430       8.026562599704171E-002
  0.307745888481323      -0.310882740931913      -0.525419774386986     
 -4.517584940830600E-002 -6.812550185518067E-002 -0.320438647148664     
 -8.862386870312564E-002  0.464746251716768       0.280532637829046     
 -0.978196258597776       0.329624877055009      -0.145839870585911     
  0.632620592184420      -0.121861610730013       0.590415189848078     
  0.672559042078529       0.128782651939395       -1.62992043335830     
  0.360074390229137      -4.744208117693555E-002 -7.635879349567908E-002
 -0.946501569576595      -0.127781526710269       0.235158522924812     
 -0.341280168822049       0.469680430947221       0.233055135043016     
   1.36668309744600      -0.552350311350737       0.473819434388183     
 -0.467181778213546       0.673542842980296      -0.208241364315298     
 -0.189645685107250      -0.122313456047642      -0.543765107906087     
 -0.634124429803295      -0.963547838860053      -0.796000212215865     
 -0.295838163116730       0.219703483712106       5.263677941329717E-002
 -0.178189016855605       0.117249505739576      -0.206815467252046     
 -0.927125870704992      -0.274194837369500       0.328164117914522     
 -5.638194443860409E-002  0.308012508183193       0.890952076692659     
  0.249591884922609      -0.189520687764428      -0.224818116148112     
 -1.070724465094630E-002  0.222301228785904       0.177760262307038     
   1.15244494137886       8.768630570393625E-002  0.123142816421131     
  0.298409744557795       0.399199650391787      -0.294652625971130     
  0.343900635657581       0.132809717564444      -0.352692870070458     
 -0.112273804087513       0.166796720922994       0.166623453157973     
 -6.667071273246157E-002  3.382916535875976E-003 -0.472482463698869     
  0.564267856018559      -0.227140355906968       0.170932917832603     
 -0.140997590505813      -0.193859371466335       0.599591387435578     
  0.307397079609992      -5.804045694661872E-003 -1.644696023476561E-004
 -0.645912307394375       0.179754925953151      -8.348031515452900E-002
 -7.745303467455557E-002 -0.173753866723929      -0.206007880416537     
  0.220688653696303      -0.604185768836868      -0.259280960406580     
 -3.744303742917983E-002 -0.691950369230722      -0.226691175278569     
 -0.692153367317556      -0.674559344602209       0.215596784538128     
 -7.915391953359489E-002 -0.219446185931805       0.182913790786242     
 -0.231941258632376       0.457815949394303       0.438545207302466     
  0.127236685057984       0.385533310818403      -0.121126601768856     
  0.144252021353951      -0.282729710987416       0.230446951709514     
  0.275813026722920       0.341234724931104        1.04315690015964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.08282745971941       -11.3595452570501       -18.9026846328481     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.81166991796962       -12.6233987365246       0.789234062616905     
**************************************************
     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
--------------------------------------------------
  2.333307846268613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97141747591324       0.288635193676471      -5.181325384690907E-002
  3.054946995374345E-002   8.11596727821255      -0.103515540865980     
 -2.313908190894855E-002 -2.389500046983364E-002   7.75661061931894     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.184982650767891       2.804417554209890E-003   1.72647600523013     
   4.41916278680551        8.02131418922589        1.52855749988477     
  0.442231047137840        3.86849068075604        1.65648954128070     
   7.95447459786579        7.73948916525393        5.44154730915899     
   4.22844913953819        4.07117348444797        1.67169185500511     
   4.06074952400970        7.79404287882200        5.47648932536580     
   7.75778594689073        3.82378040092238        5.58862349830640     
   3.92101095848817        3.59001230135627        5.62026694101166     
   2.13934391222527        1.66509673272190        3.67867810779179     
   6.12141252625490        1.93115918050692        3.63060666748071     
   2.10183594399526        5.80877111927310        3.57891779823517     
   6.08023174365707        5.90848419048988        3.52664947099011     
   2.14982059885387        1.69909519402000        7.48354701605627     
   6.11610917747051        1.91165400673449        7.39848888992441     
   2.13326431296061        5.82824211886725        7.46553047650870     
   6.13783297360255        5.97681440960946        7.45260274753576     
   2.36896534985808        1.41440717092000        1.77956900582582     
   1.73843947112585        7.80283957549382        3.86243294799639     
  0.146552044994635        2.11994988667863        3.27537859469918     
   5.75888074762097        2.19010654752982        1.52738505578772     
   6.28362123502756        8.14263222093908        2.96742643098154     
   4.05836093911018        1.48572763252482        4.00081243173584     
   1.71185079874821        6.09552861871587        1.63076112517743     
   2.45010549131858        3.96876371785217        3.33739796961725     
   7.97048165573445        5.60588276903118        3.91227418858372     
   6.30631001223723        5.57048903305173        1.60166311450521     
   5.65210424270140        3.74042295179737        3.96736181768652     
   4.27307918169493        6.18382891922043        3.06072218193924     
   1.89315641594725        2.25996167079338        5.60473684743896     
   1.76273866630639        7.67632615247486        7.11276206197713     
  0.230565049626461        2.03502708865751      -1.658961238413238E-002
   6.47971506871899        1.58701359379504        5.52922336848067     
   6.47492059916381        8.08110536497039      -7.270587898465514E-002
   4.03845355330912        1.45140875096441        7.07591421713079     
   2.50500003976228        5.56623879417084        5.55124804031066     
   2.41078395952645        3.92826313090441       0.104775871696349     
  8.631271591498996E-002   5.42043304219596        7.24115413534274     
   5.85410215309274        6.27578362591991        5.52351001582738     
   5.82543772305251        3.85053539372999        7.16951058555153     
   4.19065383821056        6.15654888777833        7.65138933387496     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.750348446280     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.956341895885624      -0.245525666179753      -0.352770661069347     
 -0.571775163123368       0.512167163215581      -4.222473095122742E-002
 -0.474554341651775       0.362648355997970       0.107940440385917     
  0.457340741585930      -0.201571981602129       0.431861170710808     
  0.567658185152970       1.098365305871233E-003 -6.324268437595208E-002
 -0.929033378449668      -0.839341366673824      -0.237939315020300     
  0.897529428652894       0.228548643523891      -0.522888600342679     
 -0.414874553500783       0.618091959356609      -0.452120257129784     
 -0.422482601630059        1.02991764806541       0.184747340085263     
 -0.810222027246597      -0.222674558359162       -1.25003969079540     
  0.114805937828794       0.528141987107066       0.246458358416517     
  0.498513256264268      -0.235193282630539      -0.198732622714218     
 -0.893126571853043       0.150362901530313       0.233035299931646     
 -0.103475551320587      -0.177480759113947        1.20071694309817     
 -0.200197545110933      -0.146233545103701       5.986305496098825E-002
 -0.221374686799739      -0.574553476247039       0.256537857958513     
  0.215901667050426      -5.280368924499430E-002 -0.903022261303582     
  3.573908190248175E-002 -0.841572288397903       0.246412092039398     
  0.381561232183609      -0.637617953532938       0.423397881478340     
 -0.171192779453043      -0.132803050416460       0.549982315373617     
  0.866814951261248       9.442149359238717E-003   1.35527708969282     
 -0.310841337052472      -2.108060567578838E-002 -0.241113309894671     
  0.105323661505428       8.278973859484214E-002  0.285913395516630     
  7.782566014758580E-002 -0.340635394025681      -0.382036305723976     
 -0.248563771535969       0.487403802020568      -0.156397093215640     
  0.572660245119044      -0.184957725042889       0.383943223086639     
  0.530376280286710       0.374844341217113      -0.123234255077818     
 -0.749907886527935       0.171439799312823       0.890527471011061     
 -0.267873440577259      -0.545854197301405      -0.510826475060646     
  0.247447702861551       0.555937147813094       1.303620273929258E-002
  0.291885670344353      -0.238169303628306       0.311919721886760     
  7.244636970501685E-002 -0.196373852679034      -2.130962258979594E-002
 -0.301097647575854       0.282605492309711      -0.334413943755248     
 -7.604910944668143E-002  0.215560722369941       0.629496710902799     
 -2.667622826611434E-002  0.346775869218203      -0.415530911131407     
  0.335578174370433      -1.685926108320009E-003 -0.161503206155391     
 -0.392759698573012      -9.744440360813571E-002 -0.498046155857565     
  0.342889935913742       0.177180626726991       -1.00706690240784     
 -5.536108294540005E-002 -0.518185948421282      -0.415129467313538     
  5.215788700484736E-002  0.298001014348562       0.418194569234622     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.87133273493539       -13.5963659985562        2.27989168253413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.294950149996735        8.32789215463919        2.64436522626975     
**************************************************
     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
--------------------------------------------------
  2.333307846268613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96725276787799       0.284435267671292      -5.546877540326210E-002
  3.054233301999981E-002   8.11399721041570      -0.103584178048404     
 -2.316804168759091E-002 -2.392490632032991E-002   7.76631842568018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190566819488694       6.627474861992714E-003   1.73558090561443     
   4.41256774328071        8.02120635654503        1.52941347205053     
  0.439069087026933        3.86675720733618        1.66226236018429     
   7.94883911197646        7.73992739240239        5.45152943760566     
   4.22777682372480        4.06203920113299        1.67499586063636     
   4.04916820845578        7.77035559802523        5.49135745985105     
   7.75923841995877        3.81057079393708        5.59182626192248     
   3.91719201097864        3.59393073096481        5.62237731796406     
   2.12710921750398        1.65800794924357        3.67589355395307     
   6.11562792832289        1.93810160300312        3.63140564066942     
   2.08953559733159        5.80067715590399        3.58350307003938     
   6.07928340457873        5.91414579244939        3.53209747510911     
   2.14039194686557        1.69467001525222        7.47995686763074     
   6.10496969619093        1.91844043161963        7.41006328163667     
   2.13476907359735        5.82963835941016        7.46472672069604     
   6.14786805633973        5.96204314384646        7.45290084616272     
   2.37640252759175        1.36940522401527        1.80441863934601     
   1.73765844551891        7.79241646264638        3.86175835115282     
  0.158875365216052        2.12993737395851        3.32195142791761     
   5.72550207516661        2.21146142532975        1.52774251767088     
   6.29320638855246        8.13926704552394        2.95787515130268     
   4.07309814648213        1.48442725483444        4.01698011541742     
   1.69832469396015        6.07326553586723        1.63065666364869     
   2.46082777741207        3.96193993326010        3.34644195929353     
  3.946154035249861E-002   5.34402231834976        3.93779672250849     
   6.30869898191016        5.57497324266971        1.59850980226454     
   5.62877295492058        3.74068609803655        4.00317187973274     
   4.26307433383321        6.16640582454328        3.07075697965109     
   1.90601417295033        2.28655027117863        5.60710895108072     
   1.78864589088614        7.67623201772016        7.10405558000695     
  0.217400011754770        2.01270725778190       1.209234173471015E-002
   6.46147025136007        1.56844924152596        5.52173358522630     
   6.48152130565053        8.04344798584893      -6.127505631028708E-002
   4.05718255283751        1.43231640968092        7.07124470347168     
   2.49726107863518        5.58777370205819        5.57601147632541     
   2.41067688302138        3.91995453023220       0.117344050675765     
  7.281271467858642E-002   5.40024423301146        7.26265886406493     
   5.84470602930090        6.25769219471017        5.53519326247491     
   5.83006627206294        3.87838110580891        7.15593940800383     
   4.20135905556863        6.13275011482204        7.64462067241461     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.633736445561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.938741842183368      -0.455947805525022      -0.344822470858598     
 -0.441481032686601       0.295828582916439      -1.997474203013542E-002
 -0.418082924961532       0.491571164146532       0.122385102565555     
  0.450791427163732      -0.247010702501549       0.342593284600288     
  0.429992383719290       0.243311366594023      -4.726045259921850E-002
 -0.887102325343274      -0.707651769441680      -0.357147185775637     
  0.832433874213380       0.346378933015390      -0.592836493578068     
 -0.423312722363661       0.609608633832063      -0.350986848872389     
 -1.730787145645762E-002   1.08639250669952       0.531749169481273     
 -0.934907254366805      -0.335029535781621       -1.12316951114375     
  0.220210844238466       0.544954214649633       0.218592307490943     
  0.556366361994990      -0.267362432527315      -0.313714266090436     
 -0.564923938233173       8.929157368301781E-002  0.361511834339599     
 -0.105943432201850      -0.331748463279224       0.959701841817149     
 -0.175534497498529      -0.323532295199469       0.356384145492466     
 -0.501776989073649      -0.530195402657619       0.430662685839612     
  0.121337700493125       9.236460674584300E-002  -1.09257204156002     
 -1.122730563902271E-002 -0.759790157065249       0.325626417188631     
  0.216245820984794      -0.600664050627516       0.197268106604362     
  5.305399854498212E-002 -0.293374924680581       0.526481742715837     
  0.749788753657603       0.120647007333524        1.37045393691951     
 -0.557088076450654      -8.505564532465382E-002 -0.355218396712078     
  0.173036096512497       0.215760630683475       0.123114418559555     
 -8.617783756196078E-003 -0.318968125063689      -0.373427835177068     
 -0.626282929593161       0.315701842768046       0.113700303555236     
  0.518982520271194      -0.268417241561523       0.405240483845680     
  0.855844696024486       0.345406273885567      -0.391959321861846     
 -0.682820515035122       0.292652538965551       0.853048106497666     
 -0.472693975084142      -0.695841105179601      -0.515076039588460     
  0.118799198008126       0.648320256934881       8.501660520887439E-002
  0.250736817829520      -0.174783386287011       9.431720660954873E-002
  0.250846008243625      -0.109720231367701       0.299919765562331     
 -0.342168462621791       0.421797365542748      -0.386626511853922     
 -0.243214771217213       0.374451075113269       0.787913466905270     
 -4.004655689081167E-002  0.156056590968902      -0.611190476401091     
  0.251986151041763      -7.248002319089583E-002 -0.222558525310499     
 -0.132132805795701      -5.864187445694954E-002 -0.642835265913202     
  0.556136098671410       0.230666528356870       -1.11141947010590     
  3.092073895111314E-002 -0.706367498576742      -0.241888136796097     
 -8.268174698854715E-003  0.423259693598831       0.552531509252536     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.06857993517526       -15.9189955094465        1.61736392002009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.482484779193770        8.18130766265378        3.19869590972741     
**************************************************
     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
--------------------------------------------------
  2.333307846268613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85566095153081      -0.183760695517362      -4.553850707006986E-002
  2.924841716728039E-002   7.83308363461436      -2.040827689148435E-002
 -2.370516457717257E-002 -2.447957619714957E-002   7.94637107981997     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188512081155141        7.62977898343374        1.81319773011366     
   4.11901617733399        7.42286329116691        1.79401769009831     
  0.213804451612872        3.63051224735303        1.86942833963430     
  0.150545210086320        7.33022953313530        5.93104024931787     
   4.12050685862505        3.54416577692399        1.85090342904851     
   3.97494842413936        7.29564253865557        5.81466094286623     
 -2.477701334368337E-003   3.54779522152648        5.84904533472926     
   4.01865445400860        3.36084479523826        5.78474720751472     
   2.16032523915708        1.57845075022921        3.89913685948286     
   6.00066561724514        1.41836171652246        3.77670976040048     
   2.12956494105690        5.44224340690883        3.80892617448600     
   6.05868973776004        5.42787588503536        3.79195466189574     
   2.10771636371224        1.54540868727485        7.82578872870494     
   6.06830089625692        1.44680110819775        7.78721906985492     
   2.05284080105361        5.46319843904084        7.87360931499301     
   6.05772998079536        5.38705792878826        7.81042197747500     
   2.28442363944338        1.16917416011492        1.93700801007168     
   1.98784112757366        7.36922079900036        4.27538093644739     
  0.253843771533600        1.84495947137398        3.52868941317499     
   5.75694122908636        1.71192188330246        1.89849832625741     
   6.02690770133557        7.39912062779912        3.35748615084853     
   4.06272034724863        1.31659127446491        4.16254143838161     
   1.86819435039065        5.80319758334260        1.94397416124915     
   2.32134406956195        3.43232106836880        3.46289030924712     
  0.137341608570234        5.26284715052918        4.09610977240927     
   6.33525481782160        4.98707932376820        1.94063751744917     
   5.84311898314672        3.27886268635507        4.20586706633239     
   4.16386277268872        5.54727142700429        3.50552411840820     
   1.66828105341537        1.90207080536947        5.86028713775854     
   1.98249042677280        7.43045351574122        7.56189078157726     
  0.160939214144560        1.82513360648922       0.143230055247603     
   6.37803934489954        1.15667407025408        5.75232419394846     
   6.44262426223627        7.31482228748713       2.834446561943168E-002
   4.13393801937448        1.31323409728177        7.42135234665864     
   2.28908737981360        5.02211569388462        5.77911281807805     
   2.32174449279055        3.44365287108394       0.290666247017355     
  4.921067449128112E-002   5.21068090561748        7.51271496602548     
   5.72830060307110        5.79272619443472        5.60313513496569     
   5.79030098144617        3.40493243742505        7.50503560694581     
   4.05242161529010        5.62143555697428       0.112940071174318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.557634107536     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.437191026015204       0.271345452634848       0.869836277195903     
 -0.122466876685964      -7.387512526291483E-002  0.221957354526525     
  0.448450496525211      -0.489540046242937       0.339615838295065     
 -0.317706286910017       0.658084113284758      -0.689313628583635     
  0.484928897674656       0.140702245358153      -6.967626301951421E-002
  6.895157008750705E-002  0.129118503976059      -0.231494772414757     
 -7.819562891986477E-002 -0.945119788369753      -0.624146825676048     
  8.732531555146937E-003 -4.687251961141584E-002  0.317410263924580     
  -1.34028643498087      -0.793092539533824      -0.165193457290336     
  0.815134073282598       0.550657602926352        1.13620129051758     
 -4.846443734913633E-002 -0.249118472591318       0.810545781617795     
  4.969557969386032E-002 -0.739257182538349      -0.319770029460943     
  3.424575349134023E-002  0.184607058997550       3.141557372768181E-002
 -0.279665547089737       0.216116209613686      -0.524439139749919     
  0.441938650150985      -0.863538141043348      -0.470791231942299     
  -1.13164627434038      -0.835495166979568      -0.127280328594277     
  0.631464006091148      -0.372014696534968      -0.163801005546078     
 -1.624099261148017E-003  0.307986934003250      -1.851785650428219E-002
 -0.994453593640919      -0.671215446881544      -0.184141895845260     
 -0.270731496382918       0.175157829997957      -0.417857920845429     
   1.03222794350489      -0.351274622321051      -0.212904012289685     
 -0.600844586290228      -1.263729010385020E-002  0.175378849292692     
 -0.362004766823652       0.110608088574563      -7.181140898536967E-002
  0.322724767436174        1.10452912605406       0.101685611461124     
 -0.247326260487890       0.485748733852453       0.187852373100931     
 -0.368460521499814       0.318855343436423      -0.326063979343374     
  1.023036006400006E-002  0.922121155264778      -0.216145836675781     
  -1.01533353333157      -6.857594858156857E-002 -0.308509796472707     
   1.18443065408102      -0.381160373780027      -0.532926299825053     
 -0.417339235180224       8.086209246328703E-002 -0.194596864692184     
 -0.462522507769285      -0.120755092953796       0.480960547535178     
  0.174811148986533      -0.466015670422617      -0.504038052668313     
 -0.471419486271865       7.822313185976389E-002  0.339937320112270     
 -0.437795733771448      -0.328957497065020       0.389612617482366     
  0.372423172867890       0.460497121347298      -0.355959237348391     
 -2.821928576048635E-002  0.519826338369893      -0.146275206712643     
  0.983208132807797       0.735796031688233       0.421042863726186     
  0.561019785333940      -0.337466866978017       0.960897118220557     
  3.420588490633212E-003  0.441918625411941      -6.668775546136056E-002
  0.924863298658801       0.269658301281744       0.116747269250788     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4847173797628        24.2713505949977        7.71175860563616     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.65601033522621        2.76600278985350        7.19746944885264     
**************************************************
     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
--------------------------------------------------
  2.333307846268613E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85960431835154      -0.183362769005841      -4.779507340530404E-002
  2.926183487111953E-002   7.83486648110488      -2.268795240630352E-002
 -2.370150320427373E-002 -2.447579521277834E-002   7.94514372585540     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.188802902563289        7.63038965400883        1.82519639170600     
   4.11896189176259        7.42220073500127        1.79684366086966     
  0.212666581285705        3.64086976298651        1.86978018166069     
  0.145368369516738        7.32547860302589        5.93759585892969     
   4.12861287451893        3.54069740777436        1.84754666340814     
   3.98037680890967        7.29666262463043        5.81984239238910     
   7.85425507807198        3.36636743258605        5.80509315350998     
   4.01727536969896        3.35926023940960        5.77416746079443     
   2.14456725283874        1.57328278649214        3.90345802796266     
   6.02258987359975        1.41336681340710        3.78336914218020     
   2.12818877060347        5.44470186322390        3.80335548144154     
   6.07213719781633        5.44653762660441        3.79755926526303     
   2.10286096702708        1.55284065386500        7.83291437746841     
   6.06751815497526        1.44300490713660        7.76815199699449     
   2.06480143223063        5.46060417145877        7.86262063552406     
   6.07318131199484        5.38936328278388        7.79016468776135     
   2.27590204618149        1.14983622411608        1.90925702697130     
   1.99863336473353        7.35868161356381        4.29564607964513     
  0.279279830792096        1.86173032803018        3.52665857352169     
   5.73956016646503        1.71744772093837        1.87135753119513     
   6.00978175289129        7.43065663554174        3.34880824514170     
   4.07082478359735        1.32187136159455        4.14268055926050     
   1.84987441688824        5.84869971609476        1.96216789158457     
   2.32867103429556        3.47358978719949        3.43093360147110     
  0.120409609105252        5.23935120819294        4.06527954642863     
   6.32419998206050        4.96414632282092        1.91191438608964     
   5.83845411565558        3.29690032664581        4.20086611641726     
   4.18198471880860        5.55359128816809        3.50599163649194     
   1.69568703558279        1.90319641863754        5.84424231579641     
   2.00785630743010        7.42731662673682        7.53582398099292     
  0.155362557642279        1.83344811377940       0.138128017568707     
   6.34671693838178        1.13802867343002        5.74543677792096     
   6.45458309797684        7.31247674677141       2.337055213479583E-002
   4.14063912345475        1.29326053922933        7.43214565561800     
   2.31042460516010        4.99880218772970        5.77140205786077     
   2.29375290850306        3.43281133844375       0.281151177950406     
  7.197840542396464E-002   5.21914759367795        7.50119689397070     
   5.72326576737372        5.78951175554424        5.59025406201528     
   5.76987314087366        3.41266402016879        7.52480919101239     
   4.09621597359188        5.61052279017632       8.980184986614484E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.537783142390     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.392181087432770       0.338792664785889       0.681128043347460     
 -0.138595051992987      -6.763692418806534E-003  0.114023054572240     
  0.404861593316894      -0.509458624452281       0.300377304102131     
 -0.131780057989573       0.703276594835838      -0.608293188650294     
  0.588878821810458       0.137638558620740      -8.240113989957842E-002
 -1.476851255598589E-002  0.233570163450898      -0.301242708102326     
  3.706897984706899E-002  -1.02054201093431      -0.666954924850220     
  7.389583985710052E-002 -0.114504879198368       0.286919967650560     
 -0.636840576904246      -0.489779197902476      -0.331537101233598     
  0.294831527084932        1.13193233325514       0.770043642423131     
  0.123642260010132      -0.289560153229203       0.923826267786947     
 -0.215691241625802       -1.03943319476620      -0.903318939003520     
  9.069652442411737E-002 -0.116854417588114      -0.117218925066359     
 -0.309547389289097       0.296618215403605      -0.262858171123238     
  0.611822185154373      -0.796273175380693      -0.341565705714569     
  -1.19715976290110      -0.927115401492427       4.002163732659313E-002
  0.560599593319380      -0.283523204175600      -5.519159560301271E-002
 -0.179422571994897       0.138926864850614      -6.818937376560441E-002
  -1.30834826927053      -0.742647504591947      -0.102317638982843     
 -2.896018621122396E-002  5.605490682167467E-002 -0.126408159011446     
   1.28507210530207      -0.851543107729220      -0.194343509038401     
 -0.864998863947907       1.092275457703213E-002  0.191098981852740     
 -0.186520637991476      -2.677661104154472E-002 -0.363817834927378     
  0.199680832480200       0.802278818001028       0.161201319007086     
 -3.716520264506094E-002  0.619610861982336       0.411422895683070     
 -0.332131362759584       0.589052376141212       4.160829437217413E-002
  0.176470892913033       0.598218990518562      -0.171233563051058     
  -1.09737173061248      -9.824890931596438E-003 -0.355576079040212     
  0.928383120716734      -0.262373587808803      -0.207213882932279     
 -0.551352946252059       0.152485878359118      -0.179196346104684     
 -0.584719352351637      -0.200899809638187       0.336015372143538     
  0.404345998500370      -0.382272432472394      -0.369314521255000     
 -0.373291613199409       6.968296195043749E-002  0.295714920724592     
 -0.412712663879154      -0.206483148196938       0.359002518068915     
  0.140155448350076       0.562952739488236      -0.455709998109929     
  0.137385267757073       0.744946566373896      -5.513506993685966E-002
  0.664319330727786       0.705624473936895       0.347464869320790     
  0.778599795608898      -0.292474971807639        1.16563781922712     
  0.215503161264297       0.334622709824024      -0.314790460906445     
  0.472236005431695       0.333553186793334       0.202858474982301     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4587142362567        24.3681783286809        5.88285108048487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.79413115379700        3.45010237163040        6.42839702893722     
**************************************************
     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
--------------------------------------------------
  2.345097513037222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86315722807397      -0.184336423995963      -4.885225052848030E-002
  2.927299257442450E-002   7.83603242088711      -2.498066029140858E-002
 -2.370062735562010E-002 -2.447489075148226E-002   7.94485012661013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.189793694508333        7.63154372583987        1.83842994861841     
   4.11818621676896        7.42033023807925        1.80079374671135     
  0.211824251618738        3.64925014156100        1.87082840248917     
  0.139810082137760        7.32102774147362        5.94393961736822     
   4.13701458114425        3.53740655441315        1.84500376281575     
   3.98568135606050        7.29744245958266        5.82616559816538     
   7.85509772503177        3.36515454127146        5.80753878288442     
   4.01602464589298        3.35559306161444        5.76525786713188     
   2.12666849110826        1.56462972547363        3.90618551918894     
   6.04481748233266        1.41265673856742        3.79567318790988     
   2.12591721248484        5.44509611037556        3.80194204860872     
   6.08556475445485        5.45898778220520        3.80083264965341     
   2.09742985573161        1.55817320764550        7.83990306166194     
   6.06514608296044        1.43860751109873        7.75058948059475     
   2.07989982335927        5.45488490511662        7.85088609525844     
   6.08417119925277        5.38753927181208        7.77312152758074     
   2.27406366716134        1.12872788632739        1.88417041350682     
   2.00634018981117        7.34816359942132        4.31776024943000     
  0.286328092849653        1.86871001446680        3.52415087092938     
   5.72181836899235        1.72154402187914        1.84341050555697     
   6.01049123252378        7.44965670581364        3.33661582249929     
   4.06667360709808        1.32676774218365        4.12350708591192     
   1.83093673962418        5.89085275636198        1.97299920132546     
   2.33756102197939        3.52363236868709        3.40063461647257     
  0.103073641952290        5.22495358613873        4.04167217309852     
   6.30973667221050        4.95002706783320        1.88647061815633     
   5.83681594535718        3.31988127565484        4.19411010344720     
   4.18812727489332        5.55736248911614        3.49949620152605     
   1.73713286569836        1.90145465782262        5.82864845719965     
   2.02602870942444        7.41759168009888        7.50864461992173     
  0.144854690879697        1.83975885264935       0.140576897343874     
   6.32059601427687        1.11348021038754        5.73819846659134     
   6.45991740924463        7.30832648413165       2.024946276916190E-002
   4.13952056946105        1.27259521301675        7.44819795768799     
   2.33344365018735        4.98261428745784        5.76214413536232     
   2.26777223329295        3.43111977322301       0.271671064917094     
  0.102579764639292        5.23348209061371        7.49364837969435     
   5.72948746128238        5.78084513559967        5.59305723650370     
   5.75099816149912        3.41910644234248        7.54099372444654     
   4.14709826234188        5.60435720451544       6.993198994822114E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.533386865805     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290649366972210       0.367993256161703       0.456365350363672     
 -7.951406247599055E-002  5.370898392188743E-002  2.188675372736117E-002
  0.339727680098722      -0.464226855100436       0.233557788532088     
  2.925036535739529E-002  0.673535082292570      -0.528847236649784     
  0.668989877790288       0.131569687820314      -0.111045882898150     
 -7.418465787078725E-002  0.272837126371647      -0.370162071183343     
  0.183274754683832       -1.00249061922705      -0.640134452897998     
  0.107146448091450      -0.169040776252590       0.252717032591696     
 -1.797988560137715E-002 -0.270185858299584      -0.482150428231338     
 -0.206282720510931        1.42629353160758       0.323584504573019     
  0.268800752966880      -0.188024630625591       0.905298840302384     
 -0.597825293732431       -1.18729339896230       -1.22004075636768     
  0.141981607691153      -0.381091547873598      -0.266822550090230     
 -0.391817268316961       0.312860703351082       3.448248641825880E-002
  0.750472198014779      -0.685640085597126      -0.221901505510522     
  -1.07406067735484      -0.925922315638102       0.155952668696173     
  0.426632283436754      -0.115923670466334       9.707102678583542E-002
 -0.324591995046925      -3.679981915540041E-002 -0.140147180367071     
  -1.42016501627565      -0.705194233806212      -2.120272610787399E-002
  0.173185530042282      -4.108689824902517E-002  0.147009501022292     
   1.38597335193538       -1.14663498280251      -0.100806257619153     
 -0.883222860062447       3.305731751621712E-002  0.209455955776975     
 -1.413437024218505E-002 -0.193205092580966      -0.499689014271653     
 -1.212980082676528E-002  0.398888887708585       0.207103584241899     
  0.227141226897251       0.661717282398746       0.588361319355113     
 -0.206709361948791       0.722389829011909       0.312590561987016     
  0.305905681153436       0.277057578721519      -0.101484776930472     
 -0.989148746880626       7.742549720890021E-002 -0.299592989514554     
  0.570822577525150      -7.175931196011362E-002  8.010423297043964E-002
 -0.618558722345791       0.219582275411229      -0.129850334481856     
 -0.559812933619728      -0.235663263610811       0.151108583852187     
  0.546709133644200      -0.224082311199680      -0.199731081588640     
 -0.275774761764503       8.986657776017327E-002  0.258356772796698     
 -0.334786513399577      -7.695240618853164E-002  0.291392267905357     
 -6.014381642124975E-002  0.610379713525794      -0.486438502549185     
  0.277110198383051       0.883547265193613       1.955238846492876E-002
  0.243279553012528       0.571841146305276       0.249419794916906     
  0.879928306287096      -0.244440487719139        1.11156954022732     
  0.422050406733715       0.180780158904294      -0.553990453446711     
 -0.100762394436836       0.384367449766065       0.254837426324745     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7602118724336        25.0267518844687        4.55643948873535     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.35405140081365        3.93136913186316        5.65859689316190     
**************************************************
     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
--------------------------------------------------
  2.345097513037222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86712398412572      -0.185861036339305      -4.911329030964640E-002
  2.928734963271354E-002   7.83820224224652      -2.709120569232338E-002
 -2.370256150057047E-002 -2.447688808200143E-002   7.94549848462677     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.190330971326224        7.63497072150177        1.85364386383038     
   4.11818445076801        7.41914422881745        1.80518842314334     
  0.212644175226756        3.65637524975859        1.87195796487929     
  0.135026058849658        7.31834640192496        5.95016686896457     
   4.14676280564321        3.53558556977297        1.84346959845961     
   3.99144349634591        7.29950951139890        5.83391964642775     
   7.85607487293609        3.36268075806891        5.81112716685916     
   4.01527487026779        3.35119164055402        5.75807883598782     
   2.10897538337259        1.55376505995853        3.90630348832199     
   6.06623981242406        1.41807456207373        3.81055545562536     
   2.12392354607019        5.44555425597327        3.80423461394150     
   6.09726940981553        5.46518098251444        3.79964862328869     
   2.09131355497889        1.56205365607312        7.84753056682247     
   6.06074758103234        1.43348125690484        7.73399584592344     
   2.09864341069561        5.44627432633558        7.83900754924887     
   6.09218426148556        5.38196015255188        7.75850027363199     
   2.27656553145584        1.10903220131769        1.86136277879452     
   2.01160532079539        7.34100409188592        4.34097211737889     
  0.272500120108692        1.86526264430819        3.52175349140839     
   5.70679228269353        1.72437745203993        1.81567390955143     
   6.02897506468611        7.45294395905388        3.32570958370643     
   4.05084033643169        1.33127150757442        4.10809750003398     
   1.81296629661322        5.93079822507511        1.97581146896703     
   2.34688391783105        3.57545201958967        3.37318645722929     
  9.056546056144527E-002   5.22194031667870        4.02613925913920     
   6.29492804629434        4.94931206689284        1.86690803078744     
   5.83948724332431        3.34685996597541        4.18839844439098     
   4.18382254769323        5.56356387177804        3.48868946807464     
   1.79122916244709        1.89907625650907        5.81568596937233     
   2.03558375693651        7.40712956157492        7.48267546645806     
  0.131441036167535        1.84202437152023       0.146609034140880     
   6.30083886055138        1.08831766150787        5.73319761772996     
   6.46031566805884        7.30763954291041       2.223191082559443E-002
   4.13275461497708        1.25283977303447        7.47040876123686     
   2.35583752108655        4.97801997440147        5.74875730361399     
   2.24712497981909        3.44241611604212       0.261374428597916     
  0.134526836357369        5.25374490777442        7.49053597136524     
   5.74941984392997        5.77112201351702        5.61160635647374     
   5.73604677598863        3.42684540496325        7.55077354355786     
   4.19283809090445        5.60318481712279       5.481750585281529E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.572935295102     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.139226330762548       0.361655458335890       0.218622538415351     
  3.681926415924527E-002  0.111586832826186      -3.956411744847693E-002
  0.254556888328665      -0.385323314687016       0.167859834319396     
  0.141324841335606       0.603722258803870      -0.469829925140788     
  0.706670064718232       0.112980029562045      -0.153348898477683     
 -0.110043549084609       0.271480606815371      -0.441219250591332     
  0.334920141080416      -0.907881603584297      -0.571795685060251     
  0.101428051939370      -0.211457590550794       0.217759444361059     
  0.415870055638921      -0.149772634458570      -0.594886111400697     
 -0.644473579061567        1.32703973163293      -0.141986954406596     
  0.367177948246638       7.851365771981621E-002  0.761777190478279     
 -0.981073933286630       -1.17957569946396       -1.22277393092634     
  0.200301501097388      -0.550665969059065      -0.409348284863491     
 -0.475634098525799       0.280261194383136       0.356981489420784     
  0.785005601354547      -0.481301231957555      -0.116695241334044     
 -0.848557004086056      -0.769575854189729       0.260404338126245     
  0.265576168411831       9.779052951914506E-002  0.286085788266855     
 -0.430097918663107      -0.194425137586965      -0.225448815827829     
  -1.23610316910255      -0.568192184607932       5.248888893322284E-002
  0.305477728518062      -9.536491635407245E-002  0.356808422529594     
   1.33266089055787       -1.10756596207889       4.849302765687821E-002
 -0.704178206319665       5.769041667685123E-002  0.206191651559227     
  0.159184017377123      -0.398343598163896      -0.470552120914364     
 -0.255537547388158      -4.785399591812436E-002  0.218550800079754     
  0.459477278340300       0.616776173802578       0.695065031155506     
 -3.082210790263493E-002  0.704277795410814       0.461626142005833     
  0.374803589847782       8.973279500574189E-003 -4.147487772261069E-002
 -0.758618197059517       0.143412857405344      -0.165898504088411     
  0.158358518780123       0.156842174169722       0.305591110713616     
 -0.605623276335522       0.222378325973831      -5.862152642636418E-002
 -0.442594913625737      -0.198262046961427      -3.499469574241037E-002
  0.599214758520387      -3.286619996803825E-002  4.186232937766406E-003
 -0.213330154531919       3.675486615702319E-002  0.208259535118492     
 -0.220759591486151       4.993317541060385E-002  0.187809181240242     
 -0.196233242334237       0.580513279973302      -0.443149789410613     
  0.363395235199670       0.871803967495584       7.836336076186219E-002
 -0.155093441445390       0.352202615588177       0.138014138818890     
  0.872960505264787      -0.208436235344381       0.813511035924691     
  0.591791755754099       1.136126432622678E-002 -0.738701312608795     
 -0.657861771587456       0.412353633006007       0.278794003946604     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.3289096389985        24.1466658602071        2.46373001727886     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.33572990728546        3.99603142075757        4.62282686430404     
**************************************************
     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
--------------------------------------------------
  2.345097513037222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12663043548594       0.326015517265751       4.287310939247397E-002
  3.039786887744759E-002   8.05884915543244      -0.124121317125508     
 -2.297132406423366E-002 -2.372176223298303E-002   7.70037535984409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.256680271075111       0.112042116549144        2.01744669256492     
   4.46340762975626        8.16563515401571        1.91196367569015     
  0.384059297922041        4.09153433396284        1.85096881969379     
   8.03193657939401        7.90571351027709        5.73599917736262     
   4.35520126917326        4.29175271317953        1.83276473438785     
   3.99086577182765        7.73785474171585        5.67569430279442     
   8.06023015877375        4.00709613674495        5.65422174844018     
   4.10010919442698        3.77038916274845        5.73140313063231     
   2.19510776125364        1.84250182344946        3.87508468254121     
   6.23279583038343        2.09845938892008        3.79915646938057     
   2.16774917794551        5.86900977813441        3.67563704078850     
   6.25805221863171        6.05460749936720        3.76807928292639     
   2.17971093958446        1.85345737729596        7.65397339918521     
   6.22725507407608        2.07981329520269       4.672605158958017E-002
   2.24571075059854        5.93461204193298        7.58214099747490     
   6.32870826238474        6.05479286029819        7.63424175344438     
   2.40913454516931        1.49799797422353        1.88147532167421     
   1.78564368493567        7.72155729368633        4.07723581221018     
  0.305061997330734        2.20007347075838        3.55225839856595     
   5.77188834494216        2.31130334791549        1.94468327438994     
   6.47999946386626        8.27142703808294        3.42822784759994     
   4.03659270395887        1.48649489918895        4.16537775345026     
   1.78194574853009        6.16978787683805        1.73352941114672     
   2.52144102855419        3.99142672370027        3.39172957458874     
  6.606602767542076E-002   5.50653092054178        4.03029331511268     
   6.53218652525621        5.73090075425946        1.86881536570886     
   5.97232038696315        3.92866145346509        4.20761615346799     
   4.43233458627512        6.25978047101714        3.44227307244758     
   1.87542991348235        2.22919732320359        5.75029147280378     
   1.69343421836656        7.62271395523722        7.13079375489888     
  0.296393269380882        2.06107724423171       0.354531759382509     
   6.50905396672045        1.75672743383705        5.70207515837835     
   6.63088588200064        8.24648400210790       0.302065170109514     
   4.01025410120723        1.53035430628196        7.22044129640192     
   2.56894387497112        5.58116646716963        5.66232226750156     
   2.60418229748316        4.12692077750835       0.234151300392227     
  8.967430771739356E-002   5.33017236133536        7.34526116509497     
   5.96309778786072        6.38290353147940        5.63962780173725     
   5.87775466438664        3.96625446672765        7.43762358879119     
   4.41183499560822        6.37602513634134       0.232801798921358     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.892555819730     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.488529198947996      -6.967304241909784E-002 -0.607564169951787     
  0.159314790112635       0.405835137708423      -0.522227313195562     
  0.491735256281667      -0.886318986271609      -0.545568636975777     
  0.150842142565940       0.399906634871498      -0.414756669524487     
  0.250862895564206      -0.151625429394885      -0.100777526877993     
 -0.322026705103229       0.278048633855200      -0.277604512120757     
  1.656007439226459E-002 -0.810603400459884       0.546193651003594     
 -0.338261876152989      -0.692009457414897       0.155225586212867     
 -0.332080649705397       0.147673156273355      -0.498442012843749     
 -8.669546167662139E-002 -0.616692716678853       0.915683629387646     
  9.273527217729616E-003  0.424162096354139       0.874214666389805     
  0.654062024564908       3.383770492808816E-002 -0.204879035905823     
 -0.637523499936100      -1.363786315081941E-002  0.192882584521165     
  0.284665164175759      -0.150855836557523      -0.626215276944875     
 -0.520868515206287      -0.999600375666092      -0.229565291936524     
 -0.755106829194953      -4.671550267250746E-002  0.254457667398886     
  0.416250411923211      -0.353444620029461       0.148889381766873     
  0.219962242377161       0.195970853965867      -0.367222223364290     
 -0.293748761841261      -0.190858937867785      -0.335251266568396     
 -1.980021925208875E-002  0.117807433893781      -0.384481565159235     
  0.543814904526048      -0.359302823689424      -0.273125991982653     
 -5.586752951810386E-002  0.405309744209271      -8.223713350805881E-002
  0.229749394636188       0.334654727736008       0.952523383973138     
  3.092591472601031E-002  0.269219566231886       0.189377358051641     
 -0.316251655233953      -5.644097871925961E-002  3.809148662696679E-003
  3.599493967298919E-002  3.003937189079855E-003  7.704005303278248E-002
 -0.217719041247353       0.347222805950890      -0.347484047310345     
  -1.21615312423795       0.174000795699209      -0.128362258503153     
  3.371348413169902E-002  0.280483131692498       9.476340627156452E-002
  0.542209752553287        1.39100589202529       0.454154059488669     
 -0.194443365458725       0.413313779601034      -0.226381065849644     
  0.372100878286227       0.330779630533653        1.04966634782125     
 -0.148000998029710      -0.121650739598040      -0.474358668288897     
  0.346166006637355       0.422180077863795       0.824922699099887     
  0.262041051189844       1.556645544649895E-002 -0.281033090992011     
  0.260475690025962      -0.815751986224726       2.902533506626992E-002
 -0.682043729828828       0.446541740388133      -0.341808018276937     
  0.562348492139787      -2.108860480919855E-002  0.917120634112393     
 -9.302406089335675E-003 -0.524363897470503      -0.336693675277702     
 -0.177924964962276       5.913905909263563E-003 -0.154479677520819     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.96614197924821        7.89395045189424        6.45213650781171     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.44157249036315        14.3177604002154        2.13067155416114     
**************************************************
     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
--------------------------------------------------
  2.345097513037222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13027814096129       0.328281601566544       4.214035292248519E-002
  3.037965302988901E-002   8.05784011103478      -0.119256727157264     
 -2.298895455345615E-002 -2.373996868343233E-002   7.70628539726316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.260015436240948       0.115317426403179        2.01272691226374     
   4.46355583273631        8.16535357085365        1.91845000694084     
  0.381793355182206        4.08881542922444        1.85540208700662     
   8.04209996764077        7.90793191826770        5.74017894093062     
   4.35931730059649        4.29280848121531        1.84334599115155     
   3.99816419357682        7.73801972445022        5.69026081498521     
   8.05769437727675        4.01876178036874        5.65902923552712     
   4.09841319506817        3.76414998994203        5.74459591104266     
   2.21487117645199        1.83837985885988        3.87094086811179     
   6.23420947228087        2.09713308962189        3.80532047678014     
   2.16832171708560        5.86262698298135        3.66960963144802     
   6.26441237899717        6.06040518350154        3.74951803503794     
   2.17631274892840        1.86733170550635        7.65692316003258     
   6.22549953685668        2.08455335460539       7.148333279635692E-002
   2.24612400833070        5.94700832912261        7.58692066154998     
   6.32396111532919        6.05316044365930        7.64506440304997     
   2.39695474846655        1.51083084316744        1.90555059275745     
   1.78815088869767        7.72314855679474        4.03950491615095     
  0.289644442086883        2.22943020530534        3.60228549110472     
   5.80695749743458        2.33009732959607        1.94198934296062     
   6.49864813026724        8.25049171100854        3.45485501071552     
   4.01834034395596        1.48819530977464        4.17468009711517     
   1.79381622387371        6.17537588259068        1.73530362859456     
   2.53406515043361        4.02218622577438        3.39546118133563     
  3.796262671605234E-002   5.45919614552881        4.05830786459411     
   6.54547887655773        5.73857928999106        1.86106596720002     
   5.98218477223228        3.91773792550065        4.20897709483954     
   4.42303550189703        6.29597796987271        3.45369740488385     
   1.86113634943501        2.25034899263672        5.74077152876266     
   1.69298861423486        7.62103685879094        7.17740300985826     
  0.303871293512637        2.08558576747210       0.380333079542731     
   6.52028632978831        1.75889126741245        5.70301368112504     
   6.64403983854393        8.23214954663827       0.287418959906206     
   4.00696266816244        1.54798577560859        7.20644602798432     
   2.56742087071456        5.58134456924790        5.68676580068513     
   2.60913448903526        4.16561489201812       0.270838105325014     
  8.650856339295945E-002   5.34400324708297        7.32612137421338     
   5.94764291921406        6.39201314884275        5.66480711273369     
   5.88307771925709        3.98145180146652        7.41467787549153     
   4.43749716085558        6.39705847461449       0.229116372236216     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.778403628472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.521596575637496      -4.385169432937878E-002 -0.509359634665015     
  0.130490629405342       0.387576143269473      -0.478758828799476     
  0.584073697661697      -0.878805206514526      -0.490742447865552     
  4.688381941662038E-002  0.352355092312698      -0.371513541562594     
  0.238910448338342      -2.585669464980183E-002 -0.136060662706653     
 -0.286855483110304       0.165235688800605      -0.327947464168836     
 -8.051618477062002E-002  -1.01373215502912       0.639432472142276     
 -0.265485479761296      -0.576780505674004       9.041822480793726E-002
  -1.15852611782622       0.357470530626898      -0.291781813379503     
  0.156556243564748      -0.673875972367982        1.04644428173367     
  5.404289421677417E-003  0.761973845285863       0.977325781840849     
  0.382697111421797       0.106013596720495       0.423604604354872     
 -0.633284200126010      -1.335156363181471E-002  0.193450200429809     
  0.449649611424334      -0.158982293959707       -1.18449091075255     
 -0.518172017810560       -1.21350822677499      -3.724195221335491E-003
 -0.513355319367708       4.470504112980584E-002 -4.176934198128875E-002
  0.576051050088919      -0.329597107515372      -0.160478623728429     
  8.854940347903101E-002  0.115091977741560      -9.289840836276313E-002
 -8.170222404830188E-003 -0.387386891181232      -0.749386537855029     
 -0.172980247896956      -2.065170795029887E-002 -0.193274019798520     
  0.439583301268634      -0.165597506927702      -0.435568718395381     
  0.441026045526624       0.344868643757907      -0.147760181181789     
  9.408139017443747E-002  0.365405291184455        1.04477254660325     
  9.114848258783520E-002 -6.825473111576534E-002  0.149315145324819     
 -5.209868470078321E-002  0.347198529915621      -0.305733654907341     
 -4.366309281957869E-002 -2.761929346787438E-002  0.161622046921223     
 -0.515196503699511       0.528130999969868      -0.385401201762310     
 -0.944346403835622      -1.664759295872722E-002 -0.240334099484450     
  0.280458194401530       0.127879362799234       0.398576984617636     
  0.383785212237093        1.85812883557765       0.149352357443560     
 -0.197389333381192       0.291613980665167      -0.320349147904665     
  0.269045618892389       0.248265716305495        1.14704323641167     
 -0.189561473091678       0.105224675320068      -0.300891692545433     
  0.286169103101756       0.475856193545306       0.974529333951106     
  0.255330319023055       0.103873095755781      -0.507486846025091     
  0.338454987904981       -1.25717176103850      -9.203981881129028E-002
 -0.725021185969925       0.493734163613431      -8.063613332733680E-002
  0.703507134995208      -9.678013673986530E-002  0.475516094019859     
 -6.530908434163629E-002 -0.626896293800280      -5.840760817332848E-002
 -0.367460726677937      -5.035835749586824E-003  3.149124598900639E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.53786167599584        12.3730104651498        6.03315370771825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.48715431585706        13.8953766323597        3.39935596085123     
**************************************************
     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
--------------------------------------------------
  2.345097513037222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99980978662955       0.459324505339990      -1.084681301415688E-003
  3.055339817288467E-002   8.13857372660146      -7.649084851421672E-002
 -2.308202352409150E-002 -2.383607807787939E-002   7.73748368664988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  1.682917891290884E-002  0.910295595216349        2.18949389512756     
   4.18091886688009        1.10425499599633        2.12527930342780     
  0.233673466574492        4.87819402222799        2.18710405171427     
   7.58970975859094       0.979377754531040        5.99006629541048     
   4.06355293960477        5.31433107728548        2.13008391187867     
   3.59328229840247       0.680683054041928        5.94493363827847     
   7.55662852288431        5.00276768759690        5.88715892143228     
   3.70952770194909        4.70610009207961        6.06025262181738     
   1.90355029204744        2.77613652317640        4.05453017316290     
   5.77480571002115        3.09477699104316        3.99813285693285     
   1.90406589920356        6.87333049048729        4.04198861705890     
   5.87167805418251        7.17118336656931        4.05299485126195     
   1.89779728049100        2.69344732795224       0.196619316594963     
   5.81285821858143        3.00558651138969       0.138078888741864     
   1.86944760490144        6.92329382486108       0.156006865730697     
   5.97852125212781        7.09844395581489       0.209334224249807     
   2.13493953723551        2.42092516833728        2.16109377087878     
   1.56768320451572       0.614837318289644        4.48447057590982     
   7.94081955469509        3.48074820217492        3.74709151552767     
   5.37152249189060        3.23186646618560        2.01244138657891     
   6.15773124882893        1.06235172935201        3.70413494772043     
   3.82592977785796        2.48692591758994        4.26367311392864     
   1.44464030090269        7.11746169122625        2.06229966714994     
   2.20479588572578        4.91963677461753        3.75097212604376     
   7.81472195989258        6.95507185416632        4.42595390836310     
   6.24596229122732        6.73014420677157        2.09099117186903     
   5.48308222092358        4.97875517116263        4.30553883353047     
   3.98849415475580        7.31458022263409        3.77349684318347     
   1.44628947000660        3.14844326162304        5.95431184439658     
   1.45378459517210       0.578471591473009        7.61736822695734     
   7.98823941790153        3.36908801564517       0.624022796182775     
   6.07847856104162        2.83293771377315        5.98534973656838     
   6.17215928095457        1.05775753610686       0.493746035729411     
   3.76797421606113        2.53682615618904        7.59368948592386     
   2.22952326837830        6.60609536706504        5.93515339478001     
   2.26909053629062        5.10669350122988       0.502728179617309     
   7.84212239822313        6.76834635909380        7.57093146269614     
   5.59811700092981        7.58169369075497        5.89548622371277     
   5.57489964578528        4.88886477243788        7.53778250413267     
   3.97814995685608        7.32203353372521       0.507348869695985     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.917297819731     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.117837395927865       0.198474064707708      -0.509794973896273     
 -0.420417871341609      -0.386460744080111      -0.165998731992048     
 -0.164615363685369       9.231209262584640E-002  -1.02320191614228     
  0.579680325244671      -0.658432667005927       0.233431903213627     
  8.900918549588957E-002 -6.583193533803160E-002 -0.283197427691062     
 -0.258357145741212      -0.112972631367090       0.499903117142827     
  0.272136706943363       0.209213052867743       0.668600005874252     
 -0.683284931302581      -8.472146060277926E-002 -0.242460508286381     
 -0.425058611690552       9.698563012149586E-002  8.732311428070005E-002
  0.437766385306093      -0.679679676415418      -0.103684511307895     
 -0.473308674883830      -8.147900706318173E-002  9.216940041040594E-002
  0.808464590666043      -0.415647517236382      -0.588691845812743     
  -1.04458459520690       0.486364440189953      -4.581831265666856E-002
  0.564331459753991       0.165529345090725       0.523743966908047     
  3.979679881436311E-002 -0.497768449572072      -0.335880480148041     
 -0.410193954654241       0.179596609036569      -0.652333753179309     
  1.903760646160525E-002 -0.133458811813614      -0.240521550510826     
 -0.231243012995086       0.162280463351897      -0.460475599917312     
 -6.796316478535887E-002 -0.154977334218300       1.003296869705870E-002
  0.306294857011453       0.322607945817023       0.514572882628030     
  7.773440065314982E-002  0.818610596068959       0.205118634758185     
 -0.747731870046872       0.292517192371543       0.699246815099305     
  0.322996271204334      -8.616909296200580E-003  0.720521363092246     
  0.125581193335889       0.492165492632966      -0.179940620169689     
 -0.592584365620389      -0.276825231000689      -0.331916545003581     
 -0.404362432418144      -0.131438580101476       0.671807083743161     
  0.117369253947412       5.347921675224709E-002  0.121102135846692     
 -0.174245813664888       0.189010404178893      -0.622003241345465     
   1.13764106943310      -0.302310461512656       0.488186181957738     
  7.315220344298384E-002  0.531927565067169      -4.112475748447635E-002
  7.526534792753682E-002  0.236037907139352      -0.377446739674449     
  0.416265173023810      -0.198884492671896      -0.321815769705219     
  0.212126572828971       0.554650552448234      -2.141479247357991E-002
 -0.587311075104128      -2.424020230372296E-002 -0.271431223322456     
  0.588219774068316      -3.697952689526474E-002  0.461693302923472     
  0.220254835744831      -0.985402345907357       6.521428870624639E-002
 -0.579789227745833       0.203329036683002      -1.068824856220781E-002
  0.461551541022076      -0.469998540907435       0.688223702660541     
 -0.239783354636844       0.460223757825511       0.174044995306871     
  0.450872433187357      -3.618346117864208E-002 -0.103243452836355     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.58187501090679       -17.5571263665008       -3.86361097412381     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.5679272908296        9.65833400848439        7.27219562434560     
**************************************************
     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
--------------------------------------------------
  2.347562002077929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99954420302455       0.457486218370837      -3.053589751110170E-003
  3.055306387499574E-002   8.13818700376191      -7.686327124602883E-002
 -2.308209010497331E-002 -2.383614683385550E-002   7.73750600568435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.999010975579210E-002  0.910226857170641        2.18472132862945     
   4.17668602502737        1.10783130044107        2.13445696716043     
  0.232072293101977        4.87082188776574        2.19932657447171     
   7.57820900795705       0.973740950884747        5.99994991719699     
   4.07316982811688        5.32853269518181        2.13338509942720     
   3.60072536156147       0.688725576947213        5.94347995127849     
   7.55669733814374        5.00835497083686        5.88598224027759     
   3.71213622252275        4.70152489152148        6.06387755581587     
   1.87975728217561        2.76482982155936        4.05384741930298     
   5.77892657465190        3.08982597408647        3.97989256665106     
   1.89298335684131        6.86940254306824        4.03467590845529     
   5.85928956274256        7.17113220176511        4.03799775085557     
   1.89512285007830        2.68688451892761       0.199624118971240     
   5.81079030820441        3.01286210345846       0.136261174712503     
   1.88951690576112        6.93003788286077       0.154685170519080     
   5.98403126204918        7.09715475134661       0.211609391006973     
   2.14456255242721        2.42791914581495        2.13721416264485     
   1.55720305088230       0.616976742795581        4.46248018621784     
   7.94229262000412        3.44539887704949        3.77022449110868     
   5.41924718226483        3.24760888496038        1.98272461693176     
   6.16017801736884        1.09669314119433        3.67732289710142     
   3.81384513504349        2.47331494866839        4.28120974261582     
   1.44487143718731        7.11226185787758        2.02994769131730     
   2.21412083349296        4.90070063089707        3.75955350063776     
   7.78877469553702        6.93613944715373        4.42441574836351     
   6.23324709126625        6.73742760213564        2.10319330015721     
   5.51380127949644        4.96044091436127        4.32932451068586     
   3.98372257329986        7.31711778455271        3.78795671131864     
   1.47094741209773        3.16808558453197        5.96882793811519     
   1.44588819687780       0.558357260068337        7.59827523883030     
   8.00541421538151        3.34982461947113       0.638025086855663     
   6.06378313301887        2.80959916695728        6.00270005626286     
   6.17186185211624        1.05639304847507       0.511028888361552     
   3.79453797522957        2.50471150016048        7.58712752643239     
   2.24696572251398        6.60864532355676        5.95513823911525     
   2.24905445256750        5.11746218391530       0.487389614669069     
   7.83406271705233        6.77365877976360        7.55223512810540     
   5.58357048918818        7.61010255362748        5.90457742358768     
   5.59085279872337        4.90432375488718        7.54418443091213     
   3.98423878447053        7.29615564875930       0.479548452328117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.853659987362     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.359138435624822E-002  0.121353940525034      -0.550721115697405     
 -0.247130649272610      -0.358635182825436      -0.398564814358535     
 -0.158262927375202       0.123248660710613       -1.17340998256284     
  0.586523365895799      -0.681119925487417       0.200471053445453     
 -4.368363173594254E-002 -0.204649205794813      -0.439483408422296     
 -0.397146361635157      -0.162651740193167       0.569347073657464     
  0.313352366040195       0.129758503557201       0.803186813798402     
 -0.734991400221504      -6.561337901254795E-002 -0.207524543869364     
 -1.396277662566081E-002  8.286168473192897E-002  0.259592335318069     
  0.443093135141163      -0.757872143135877       0.139055606861235     
 -0.351510905082586      -4.063555330160239E-002  0.367466995963043     
  0.937974408417672      -0.260415148629626      -0.116344970523300     
 -0.727577487854310       0.488607269345399      -0.231939626822707     
  0.628296911596536      -1.262749319583573E-002  0.462111009941285     
 -9.929155202624827E-002 -0.698929208929402      -0.536810940597631     
 -0.494078064201931       0.254058223972055      -0.774682841680552     
  2.916649802044989E-002 -0.127368882702513       0.102855799285701     
 -0.238671822734246       8.598810265967050E-002 -0.458004183858669     
 -9.040339295267312E-002  4.241974692699346E-002 -0.124996452265760     
 -2.117817827618015E-002  0.392483752090797       0.951466962748797     
 -1.322875978865139E-002  0.591154233460671       0.301827201646804     
 -0.653004922027799       0.424864488166191       0.377125909460509     
  0.331675319302969      -5.338166949654124E-002   1.08411871066405     
  1.232507778081445E-002  0.633144407681053      -0.274723952794400     
 -0.369953814424742      -0.182363958532556      -0.418225115524396     
 -0.339538049543659      -0.232555180385116       0.690474638057197     
 -8.727327870315030E-002  0.150475005669930      -8.006052105476934E-002
 -0.209909386250059       9.891386609003765E-002 -0.828953443826334     
   1.00214157617734      -0.365304369012994       0.342536502689010     
  8.701295539469883E-002  0.864270359499165       1.764737497742154E-002
 -4.762667129503870E-002  0.358841169495506      -0.427691842206629     
  0.483659458564993      -8.199748935356214E-002 -0.531394298739302     
  0.238395798437047       0.482222415769654      -3.905089729641108E-002
 -0.914925850818349       0.177227840898226      -7.378096391731542E-002
  0.458593769502328      -4.113192563314977E-002  5.103597792889763E-002
  0.440734207657264       -1.21753854250812       0.298876231029515     
 -0.490477395167207       0.205483181675837       6.584511753452574E-002
  0.701169719926792      -0.624252994680787       0.272378212081756     
 -0.268274296163415       0.381487506462261       0.105063683727583     
  0.364894063407622       9.545917686946351E-002  0.202023159664337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.00847367385057       -12.0024899389274       6.348600556398250E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4873882942842        8.94731175786074        8.03905389631353     
**************************************************
     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
--------------------------------------------------
  2.347562002077929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99922927731995       0.456207799934952      -4.235180358786120E-003
  3.054683589666886E-002   8.13659875058421      -7.675901920355833E-002
 -2.308188410362574E-002 -2.383593410275731E-002   7.73743695055752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  4.401644119356637E-002  0.911100353182641        2.17893290074039     
   4.17160228459667        1.11086749435855        2.14349794649803     
  0.230108244700907        4.86438745353053        2.21001731219921     
   7.56737714163341       0.967188861180635        6.01140001196536     
   4.08365926552325        5.34154507346810        2.13669326324816     
   3.60841639115880       0.696177270277697        5.94266381020999     
   7.55709440056982        5.01457949557607        5.88801240106310     
   3.71385742885355        4.69634125241685        6.06789219956414     
   1.85667528598181        2.75466537075204        4.05595254272199     
   5.78455231936379        3.08095814636481        3.96247095551261     
   1.88041793882040        6.86526936928880        4.02930792242079     
   5.85113531433292        7.16908626827553        4.02387097530417     
   1.88899816618324        2.68378648855665       0.201788804781533     
   5.81167956190230        3.01943299692022       0.138081596193564     
   1.90816885067624        6.93288597039544       0.152489163365380     
   5.98730822842672        7.09762139706031       0.211115403427737     
   2.15234443717435        2.43485749431100        2.11403373584118     
   1.54572247692080       0.622586867467446        4.43275711466779     
   7.94162748432813        3.41076241104779        3.79341160460190     
   5.46856562732781        3.26978685617807        1.96829989232801     
   6.16314670355931        1.14050379580602        3.65748676964114     
   3.79264825415768        2.46393314645550        4.30314510489158     
   1.45119251374778        7.10639299493139        2.01259323551419     
   2.22463023544945        4.89176746432181        3.76417839197217     
   7.76005643798280        6.91576626446261        4.41589515566695     
   6.21153264410091        6.74163860366512        2.12434825979416     
   5.54299099099159        4.94278461138944        4.35605636255759     
   3.97311211903407        7.31790247722418        3.79028013452267     
   1.50917239774969        3.18167857996662        5.99088096263111     
   1.43857937984934       0.547466193768229        7.58069806259190     
  2.129694095321117E-002   2.88299409507821       0.647712887157268     
   6.05393260721303        2.78440489403504        6.01157810073541     
   6.17526628011060        1.06230236189430       0.528050570204146     
   3.80718109955770        2.47758211554555        7.58347027132278     
   2.27062870980542        6.61129153995252        5.98026996708035     
   2.23768051463244        5.10479719794255       0.474820482707197     
   7.81787137103349        6.78433292279683        7.53629074671425     
   5.57918894865178        7.62792873024840        5.92241769721404     
   5.60411950021890        4.92797885482177        7.55526915723445     
   3.99626184011762        7.26875542711636       0.452601132406883     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.802292255350     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.165998697163298       5.853322996564996E-002 -0.561592412468762     
 -0.135002137317745      -0.310768541058419      -0.570429154098971     
 -0.134489617979961       0.121257466944204       -1.27032786833458     
  0.603866134116690      -0.673282845316967       0.137433882057717     
 -0.181187683676369      -0.335399753601790      -0.549694923639150     
 -0.518334513251264      -0.209180559918318       0.612492749809523     
  0.358626436391990      -1.355432713941358E-002  0.905478049640216     
 -0.740949419750590      -8.644648637282254E-002 -0.170445031260362     
  0.378927814537549       6.304331295290125E-002  0.423975852832733     
  0.415869545942217      -0.651088319122301       0.395982353537435     
 -0.188005073204777       1.888426097131240E-002  0.546106657469237     
  0.881457161681144      -0.139124656899739       0.335117050087358     
 -0.394353804341575       0.536799338824513      -0.399304177583328     
  0.635619217593719      -8.110984688699487E-002  0.336662907228847     
 -0.178104127635099      -0.944897201369584      -0.606307452653993     
 -0.614697104475807       0.270996080131473      -0.775010510517368     
  2.548200088023268E-002 -0.144765811102502       0.398704382430279     
 -0.241783530387492      -1.217818127395887E-002 -0.369821999612754     
 -9.349136210781429E-002  0.267531660649189      -0.232392900926235     
 -0.291118398245345       0.410280197304786        1.26470292725595     
 -0.108853469189662       0.271841331124001       0.352210904447123     
 -0.464850744020894       0.514315911411062       5.183212773131079E-002
  0.295299199409256      -0.103566298270730        1.21173112267686     
 -0.140512062230509       0.661349304598038      -0.305523418641131     
 -7.504684214534668E-002 -8.694277264476979E-002 -0.437208912581710     
 -0.203576331391119      -0.268190989265014       0.496385213927094     
 -0.257905028433668       0.168695934356453      -0.252120211521174     
 -0.126260878005696       6.598859778214637E-002 -0.892075126105281     
  0.722484425159229      -0.353275403283161       0.140102661113932     
  0.118060482334706       0.995522532950607       0.103112716179957     
 -0.181147176267730       0.453694934978664      -0.441624235336226     
  0.489803109952635       6.421663090227574E-002 -0.597267755860883     
  0.233321956513865       0.371961347680984      -4.013693497636452E-002
  -1.01684458042426       0.318013456515809       0.124491821637532     
  0.280641634129690      -2.335320668199212E-002 -0.343374176415466     
  0.492183665116593       -1.11023768444819       0.452771551064426     
 -0.291568916015989       0.192144330941978       0.139476875092454     
  0.820904867296489      -0.702783727671353      -0.144711762083077     
 -0.250270816448050       0.176358179330627       2.135327911307898E-002
  0.250218135696510       0.250977154611760       0.475003150077728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.469652265414695       -10.4516554670518        1.38728185179505     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.8953737883673        8.38405117521642        8.45099888371301     
**************************************************
     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
--------------------------------------------------
  2.347562002077929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12893877837281       0.381435475723595      -9.595156011777961E-004
  2.961516437735643E-002   8.02061147899685       9.132111512030035E-002
 -2.312033880210745E-002 -2.387564505723628E-002   7.75032761424191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.440212583317055E-002   1.24087246937828        2.30360942434067     
   4.15752256475453        1.50318289663553        2.47947902594277     
  0.135097221893052        5.09190229170972        2.46194723848025     
   7.78605960200956       0.928860553621260        6.13835650709773     
   4.10178289913146        5.59516447715095        2.47233528319534     
   3.61849078185156       0.908824103499603        6.30737999270324     
   7.77396041720769        5.16277227234843        6.35887777421888     
   3.78003659010091        4.92091356468972        6.26575385645255     
   1.81732688375144        3.15642840284540        4.39279703619141     
   5.97854091581211        3.29227264382772        4.29391366854712     
   1.90514050438582        7.13188333090878        4.27657268382658     
   5.91684734678949        7.27056576949346        4.36030731515606     
   1.89503083643283        3.08795234519466       0.457198096738286     
   5.83131522109033        3.21947919010245       0.410647684025533     
   1.85876405881994        7.05600322784271       0.471299763971470     
   6.02103673972178        7.29925756650994       0.572743612376827     
   2.01338841632653        2.72951744691814        2.39563443836230     
   1.53511587076734       0.968666070739707        4.51147594652827     
   7.97049958731813        3.80078991099691        4.04599728265923     
   5.63960282005231        3.55393786177279        2.34287479779323     
   6.35497542535324        1.14282934128446        3.88939791287161     
   3.87589114050710        2.89927076258449        4.53331865859392     
   1.40819060071100        7.37511040055384        2.32532138733928     
   2.27264182711988        5.31409705052648        4.03555218577758     
   7.89396047178926        7.01179450414427        4.73033698220119     
   6.32958368160002        6.79523969922879        2.60929826741219     
   5.43996505207911        5.40844918394364        4.65698265696949     
   3.95848976513855        7.61339457575790        3.95860140417411     
   1.68839821328279        3.57996391349913        6.32558493782858     
   1.52595264717773       0.829373653191209        7.74246935425006     
   8.13315216885803        3.65397940828308       0.634232005674492     
   6.25887386940123        3.06529701142043        6.23257408103916     
   6.28313168698744        1.32901476097296       0.777553150182621     
   3.79906104568640        2.70818848863273       9.935628600517876E-002
   2.08951107522632        6.85519432338253        6.23255560306361     
   2.37618061117336        5.23582133443428       0.788001551245414     
   7.82441312981852        7.06551391608322       0.115319969291678     
   5.67903666962059        7.71414105214035        6.28637900652502     
   5.55833403788972        5.25221017146993       0.180707970200065     
   4.11071625427942        7.48170115201475       0.904302336286526     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.511312414739     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.668080941918253       0.169472707644233      -6.282482317688314E-002
 -5.884157364270596E-002 -0.284562705699487      -0.683065506671814     
  0.124707535708587       0.406934674940027      -0.487537613692259     
  1.146014155376739E-002  0.780283783105473       0.194902975973818     
  0.322837057077060      -0.834657756029407      -0.707526976738741     
 -0.162300902735489       0.122776736887355      -0.406237856202663     
 -0.660789357597855      -0.202394714397724      -0.171737744887917     
 -0.344373727778041       0.225865448224534       0.383767123563080     
  0.788424631235782      -0.625097507416926      -0.482636443134475     
 -0.350657797716726       6.158700661948233E-002  0.178814440800048     
 -0.431317970421123       0.415223968883887       0.515351455076367     
  0.717685481786560       0.299712704419362       0.550538904319283     
  0.107326791389735       2.642304971320360E-002 -0.244996124451139     
  0.905861150793319       0.617295348927669      -1.836880924814921E-002
  0.438725601990252      -0.135288565178994      -0.506199176010369     
  -1.23425521752222       1.052095285578565E-002 -0.114917924919089     
  0.262862690990836       0.251014464410062      -0.330859644931003     
 -0.209544021999579       0.264398747889240       0.268976335410628     
  2.992922980065736E-002 -0.323293078233898       0.456733750875546     
 -0.176139638081915      -0.242031376216698       7.929296257094154E-003
 -0.391091902437135       0.366944070415175       0.336654467266690     
 -3.380789940119162E-002 -6.182883296510609E-002  0.435612237840698     
  0.403738090664269      -0.813516131553924       0.668217337054087     
 -0.353475428115507      -0.814766046036530      -0.339183095077081     
 -0.456787675575768      -0.293239631468249      -0.115801549588756     
 -0.325967450600767       0.150085160189888       -1.11135178544205     
  0.549150118516656      -0.156318540115225       0.194541208540679     
  0.539201358749113      -4.398971927875079E-002  0.506136702667977     
  7.591441382701095E-002 -0.376275681541186      -0.372702669927634     
 -0.161818941696240       0.857447000991804       0.302554951375577     
 -7.307640650837495E-002  0.476018184698707       0.577667271759932     
  5.805121144333101E-002 -6.670037758230524E-002  0.263179984173143     
 -0.113247350714742       0.131258987383217      -0.172485972561573     
 -0.125140792467663       0.372265767992050       0.401808244646068     
  0.814419384379553      -0.273973571121180       0.508662328702179     
 -0.693563409146619      -0.102329270470898       9.464107152415829E-002
  0.675934562793949      -0.373430241030048       0.359172484849474     
 -0.222678548887684      -0.132137560336535      -0.575094423968709     
  0.441421069985425      -0.652161794680856      -0.126722170195345     
 -1.564335248481449E-002  0.739703035059402      -0.190690433263799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1152207657066        5.32988637561528        1.33729975566489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.24041520365380       -4.13268802018266        4.48183537475556     
**************************************************
     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
--------------------------------------------------
  2.347562002077929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13594180892311       0.378657313797826      -5.074492016663941E-003
  2.961798831251231E-002   8.02707474585481       9.847522054442373E-002
 -2.312189287384800E-002 -2.387724989813044E-002   7.75084856530676     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.248972632024711E-002   1.24969163795003        2.30722746422354     
   4.15545136540133        1.50614162170019        2.48032984908719     
  0.139007316986717        5.09630841897860        2.47062888136801     
   7.78988878435485       0.932751974553810        6.14335284259266     
   4.09964940916624        5.59953260144462        2.47106660900737     
   3.61280470646906       0.912007682877912        6.29771065856170     
   7.77875528903138        5.16557264783969        6.34832301810830     
   3.78760566405823        4.91218970414460        6.26064030886622     
   1.82968988731329        3.15846967673607        4.39185396828235     
   5.98797337536117        3.29044101810859        4.28069863006943     
   1.91019685710953        7.13981428589946        4.30504467305870     
   5.92740986781659        7.28315625748994        4.36218237369966     
   1.90997538977633        3.09088666357307       0.463237773880139     
   5.82704978521679        3.22988563683521       0.427672546733741     
   1.86342707544980        7.05503596266488       0.501029522515876     
   6.01494665128624        7.31210161479323       0.578513133874701     
   2.01222458683090        2.71808097264467        2.37140384227542     
   1.52301778221735       0.963193840736453        4.53279035727928     
   7.99552659291391        3.79924253993441        4.04632961335674     
   5.64134457268064        3.57038262098396        2.31211679249405     
   6.37600357122303        1.16150816669781        3.90417414061271     
   3.87352198584841        2.90350391112404        4.55672929146903     
   1.42290466697484        7.37383302904370        2.34517290530478     
   2.28712165918766        5.33764302932989        4.03266766467545     
   7.88928999337782        6.99206361276995        4.70035824072942     
   6.32570989763899        6.78604151941885        2.62949741482542     
   5.43712386916810        5.42907459457554        4.67957545703942     
   4.00548993113262        7.61537732066691        3.98598967805474     
   1.68267899245615        3.59869749936349        6.31190876923515     
   1.51903379181330       0.826486771850640        7.71537163777932     
   8.12785100177717        3.63522514035862       0.643898028063985     
   6.25344344463678        3.05077832403792        6.22462836057166     
   6.28290678733484        1.34178067726889       0.812218652741640     
   3.79150648420772        2.71456120012883       0.133508810841880     
   2.10991222413005        6.88562911998881        6.20880232268501     
   2.34737130868162        5.24268252406065       0.771019139653326     
   7.83244140008080        7.06373145670225       0.150194139137682     
   5.67867211367542        7.75190632661038        6.31264379309494     
   5.56204462286118        5.23818363700707       0.189832065525226     
   4.11150011583079        7.47887921338500       0.925908666059148     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.494696995600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.754544535067256       4.376915057187367E-002 -8.354531860272241E-002
  7.579115047125701E-002 -0.378685532715744      -0.642388830823284     
  2.835926503762156E-002  0.497149310910771      -0.555893675027432     
 -4.091145661423973E-002  0.777215346521153       0.173394935233684     
  0.401918992193573      -0.772586335593020      -0.594012458080827     
 -0.123379687758119       0.158583528835860      -0.323105583514660     
 -0.725087452079951      -0.250105799116027       6.180348612484974E-003
 -0.342851320102522       0.329588064344990       0.416553302864828     
  0.669892451000251      -0.609878013655047      -0.468288051411936     
 -0.285424367546387       6.358413117889584E-002  0.286216101041355     
 -0.482161076357853       0.438066618825120       0.183803150322018     
  0.686924322034226       0.272282515857385       0.687212700218526     
 -0.401532595049666       9.099855379625402E-002 -0.482037406155511     
   1.10587209834541       0.519368521882239      -0.392664895426961     
  0.341779761574507       0.214267248351879      -0.923461768765183     
 -0.968246760009072      -5.170413195370796E-002 -6.909268220623838E-002
  0.406758750152682       0.294088580888906       7.994636603778615E-002
 -9.634282760723739E-002  0.407559296594171       0.108644105737378     
  6.387020850562242E-003 -0.300794229936100       0.417294696280049     
 -0.264973653682265      -0.253667931789946       0.506536081044250     
 -0.434255353316120       0.245435809782879       0.217480335704046     
 -0.138033049169737      -9.215450772597099E-002  0.213205285533381     
  0.421657296974189      -0.648389529782704       0.678399197768839     
 -0.324351755069172       -1.07153481076326      -0.329982771592393     
 -0.404597254784847      -0.177164882120052       0.196765348034261     
 -0.333260799802906       0.176782371726688       -1.35584156433900     
  0.630431734247858      -0.288577307524544       0.100492239631116     
  0.277458467394923       0.178148405924664       0.333102123159156     
  0.146798487040403      -0.447501379898912      -0.170792093369174     
 -6.140739267635201E-002  0.731440835979049       0.551366518641716     
  0.171002005161178       0.548178334542540       0.459499341533542     
  6.387989898509963E-002  4.549510600847121E-002  0.487741011582739     
 -0.190722097206144       6.948479542388136E-002 -0.218704709179254     
 -2.057367244371514E-002  0.280026153077763       0.206443363288956     
  0.775812146710489      -0.472599066090909       0.917011729250888     
 -0.535628742078413      -0.224268615448667       0.252154076180299     
  0.539916605831174      -0.349383040696542       0.186150775090876     
 -8.605113698305394E-002 -0.277872578308801      -0.590701461416125     
  0.359104786267335      -0.512184203896229      -0.225206980736330     
 -7.941688628289745E-002  0.782399857669847      -0.230503470684366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.1868046902506        3.65701035469578        1.27080325615764     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.23449817490513       -5.45531308271295        4.94318447900160     
**************************************************
     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
--------------------------------------------------
  2.347562002077929E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14295128960757       0.374930046626561      -1.056353244852048E-002
  2.962215285089356E-002   8.03297164344764       0.104468017830511     
 -2.312181052125627E-002 -2.387716485520668E-002   7.75082095932870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.805137612953326E-002   1.25945142202149        2.31072128068172     
   4.15351785531568        1.50821178423086        2.47915142172287     
  0.143038245525451        5.10200766781095        2.47703968376840     
   7.79279053703070       0.936191883906052        6.14705602882883     
   4.09900882701284        5.60109554009935        2.46766068996328     
   3.60809438771352       0.916075297595340        6.28648219691085     
   7.78135466501966        5.16728294982830        6.33559815653883     
   3.79446211904838        4.90338839320609        6.25441504520286     
   1.84528277667143        3.15710063404082        4.38726816355668     
   5.99470312528539        3.28853913523438        4.26736066652688     
   1.91545799828398        7.14910040523312        4.33234901666651     
   5.94170415622876        7.29573150885187        4.36464724150272     
   1.92514937947147        3.09172338451506       0.465910076687987     
   5.82741178871787        3.24197120716602       0.440821216287337     
   1.86851233396188        7.05337607444613       0.524574747196534     
   6.00558391089458        7.32361214257219       0.582379837826553     
   2.01728812748004        2.71585597998822        2.35039309823346     
   1.50995745176913       0.961758042285624        4.55438177978609     
   8.02327531660557        3.79317666615986        4.04894626208964     
   5.64058438212464        3.58056266852231        2.29598707955381     
   6.38923842169313        1.18917738020087        3.92051275282131     
   3.86761608894419        2.90402741295902        4.58121767421971     
   1.44483143719754        7.36201812622410        2.37407129618818     
   2.29546728713607        5.34700343109811        4.02289959135551     
   7.88185787811415        6.96871099213038        4.67231241484664     
   6.31938271421784        6.77826891381031        2.62123111691176     
   5.44392553181014        5.43935525543528        4.70606885518088     
   4.05514800393340        7.61694535835461        4.01568136718221     
   1.68057100345464        3.60606837579503        6.29270566564057     
   1.51290604420127       0.836067937809846        7.69579790729164     
   8.12447376247851        3.62076009397958       0.658081355495561     
   6.24695640575169        3.03065061469235        6.21660165375559     
   6.28094319809494        1.34967077305497       0.839087446111751     
   3.78191117959036        2.72542169430246       0.171615722040406     
   2.14144699966203        6.90948346749359        6.19662419159372     
   2.31293174936338        5.24575363325156       0.755004302344060     
   7.84683030060003        7.05663484145260       0.185349356887536     
   5.67676526097180        7.78164302440799        6.32903316026141     
   5.57126853658716        5.21758622100697       0.196021337226591     
   4.10895412665994        7.48800900887758       0.943214366636198     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.510347909163     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.773068787755897      -0.114208722093808      -0.114138079619686     
  0.201372949833429      -0.461159441010679      -0.612213606298318     
 -4.554033205393664E-002  0.543920205969306      -0.609836685104043     
 -9.749148222544850E-002  0.815070075800871       0.207611911920204     
  0.439052815224496      -0.685201330552212      -0.473712603786140     
 -8.203299245796632E-002  0.227932330007634      -0.197418881056440     
 -0.740934278148993      -0.341532400667493       0.166124502606336     
 -0.338195832891513       0.385245162699878       0.444447458906073     
  0.497205008752527      -0.539593036089532      -0.439287292064534     
 -0.180920997661500       6.788001491031891E-002  0.430416743913716     
 -0.499358323421298       0.282782099855068      -0.228991700378366     
  0.648951947430886       0.140629296935524       0.579640835460203     
 -0.901576086499325       0.153711610545799      -0.660189857162570     
   1.25063888947745       0.327205218384434      -0.685466155180404     
  0.212731507476721       0.585896712203584       -1.13100197045858     
 -0.597852308918106      -9.945173575812480E-002 -2.254789142128388E-002
  0.475328891730386       0.262476759371710       0.489002649325357     
  1.343224905588754E-002  0.465553407004993      -4.326682368611426E-002
  1.195046515789479E-003 -0.287958840375189       0.353933958493152     
 -0.332160964156360      -0.224269713488435       0.893895709294868     
 -0.410659125652617       6.900645551750807E-002  9.038649333924982E-002
 -0.232295329846552      -0.129524491171877       1.673990158719741E-002
  0.368882480124945      -0.366709044667372       0.571341868983391     
 -0.271952773192525       -1.09262963294491      -0.226080288710313     
 -0.305241778929927      -2.514852179719922E-002  0.448689025058305     
 -0.380695052895994       0.253606316074049       -1.19073624769623     
  0.705526024013119      -0.362892950820594      -6.062009628492913E-002
 -3.946871257518596E-002  0.345622478560709       0.146834730436966     
  0.167594210527129      -0.460035157968241       2.108624171087789E-002
  2.547372400258938E-002  0.502206339418789       0.748924849740955     
  0.340409317498231       0.584153977820469       0.325473372796205     
  9.082694561393616E-002  0.156511227320098       0.626572551498554     
 -0.228125787335274       6.416850141314966E-002 -0.243576038367381     
  0.180949049658094       0.177195500783064      -2.483881691108727E-002
  0.700674204767237      -0.623783048015497        1.18942978682776     
 -0.332868110121938      -0.324863562992325       0.366102571975541     
  0.326013371946414      -0.270485024425604      -8.772508391274312E-003
  7.126022281926653E-002 -0.409045842834343      -0.535927467093757     
  0.225471571083341      -0.319684576309395      -0.323948204958918     
 -0.137823074720455       0.715186292221890      -0.270924508173572     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9619650465351       0.322369535067785       0.241892761345930     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.70529271675391       -7.19249074313491        5.72030128616214     
**************************************************
     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
--------------------------------------------------
  2.337131536619620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14865870370782       0.369098618902756      -1.616311863468915E-002
  2.962574205141450E-002   8.03865701318523       0.110389184938508     
 -2.312244384535479E-002 -2.387781886903588E-002   7.75103326025069     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.195506547740507E-002   1.26869068017937        2.31390328481619     
   4.15193902144744        1.50891649412228        2.47639810062510     
  0.147092205297606        5.10861768110737        2.48257260435918     
   7.79377962237715       0.938467840048472        6.15156591747739     
   4.09944794091642        5.59934282245748        2.46508256759945     
   3.60382037585553       0.919684454867716        6.27535669732882     
   7.78081940226381        5.16700916528909        6.32316957415204     
   3.80039402878667        4.89432932033063        6.24842585220093     
   1.86446603955177        3.15307895326298        4.37927965455816     
   5.99916640384433        3.28595736587328        4.25530321979981     
   1.91867413314289        7.16016127991818        4.35753918795061     
   5.95775373502957        7.30660374323430        4.37020369908012     
   1.93702688247395        3.09359936839280       0.465560762574656     
   5.83212187854696        3.25384881126183       0.450074500905448     
   1.87350021789337        7.05432604095394       0.543061024453458     
   5.99312810940061        7.33300009499928       0.587410577939851     
   2.02887555682792        2.71729695935034        2.33799000944112     
   1.49618141749852       0.965728720616203        4.57524959368498     
   8.05344379792927        3.78048699759339        4.05610839652934     
   5.63306545051104        3.58662609074048        2.30104429939642     
   6.39723899766898        1.22063325399703        3.93843474592200     
   3.85810310796322        2.90167846067237        4.60697581751644     
   1.47097910281829        7.34628220717271        2.41504331448136     
   2.29829552578362        5.34238520055865        4.00926880167202     
   7.87070392012997        6.94275374779004        4.65213239969822     
   6.30919279397585        6.77382183974633        2.59078773018780     
   5.46158751721313        5.43795313935288        4.73294105536266     
   4.10246981678984        7.62516903353711        4.05018245070916     
   1.68215697500297        3.60550359585536        6.27442884241049     
   1.50666287917139       0.854691229959527        7.68928127321868     
   8.12176044807099        3.60958552692354       0.677769682381998     
   6.24211212855851        3.01125088160100        6.21599371169272     
   6.27774564570407        1.35470293845201       0.863622082537692     
   3.77381269053925        2.73756682451077       0.210146796525937     
   2.18186985304101        6.92236805390583        6.20326972418007     
   2.27395524802298        5.24269696436859       0.744713619749969     
   7.86329899127155        7.04444886336806       0.220089793950920     
   5.67620828118174        7.80172754309142        6.33907591956510     
   5.58240077116546        5.18771005391627       0.197672644484634     
   4.10151650728724        7.50802701338676       0.957691948366685     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.578154271243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.745722505886839      -0.234859085214741      -0.128573806932845     
  0.311240353419162      -0.516817197645704      -0.592452512514121     
 -0.100840025544569       0.543093603657474      -0.643677044205847     
 -0.146158454424040       0.889951566365168       0.277382983160186     
  0.425815044612596      -0.575693973721750      -0.374561285789171     
 -2.877761778587501E-002  0.306914086441700      -3.999330628911417E-002
 -0.698259247179442      -0.455825686165662       0.307625339429129     
 -0.342586554367812       0.413418623872894       0.477835769782936     
  0.264404881671302      -0.419246656549124      -0.354969558392754     
 -5.058126065304475E-002  7.050761399505533E-002  0.643531574251360     
 -0.451291778524768      -1.641613755462612E-002 -0.503857107127138     
  0.586065952434494      -1.760154093370677E-002  0.333728608121335     
  -1.29318602383641       0.188058939084186      -0.705185013246360     
   1.31920051557000       5.985664036027537E-002 -0.757594259887005     
  9.218327262708050E-002  0.825436345556659       -1.14676996083340     
 -0.202189791787065      -0.112766674383533       1.392164917681501E-002
  0.464364693383948       0.210976795500303       0.779263729143331     
  0.126111097327337       0.380205461133541      -0.146639040004464     
  6.076755481331467E-003 -0.249682553037389       0.252274083440973     
 -0.353348162930728      -0.182650043397422       0.989853569879335     
 -0.353841923234900      -8.518397352558592E-002 -2.021593696395294E-002
 -0.295310963480640      -0.173346869514291      -0.145564234775652     
  0.279905849814511      -6.586791954589774E-002  0.319477291810336     
 -0.210792025343417      -0.891895288818967      -4.086132931586797E-002
 -0.149143201993189       0.150042301835023       0.610420792930805     
 -0.416624159252287       0.342786000365251      -0.774659610964976     
  0.728787644009866      -0.423980068645826      -0.246705118069504     
 -0.387116178478685       0.396850449931052      -3.762125623044284E-002
  0.150212870858280      -0.440025856668885       0.168252868538732     
  8.892164269354980E-002  0.256598561818217       0.852796987988655     
  0.437812901003954       0.594202048684550       0.195622037174782     
  0.125529808749415       0.229334804629960       0.637815838234976     
 -0.242948178891250       0.108802570107968      -0.283261925767585     
  0.399178821075807       9.418479293363868E-002 -0.265524544122253     
  0.570630562164832      -0.673375938763386        1.20314803039845     
 -0.118810181795995      -0.348032453443815       0.439404395939638     
  9.783138977381292E-002 -0.150100743287433      -0.204170842479092     
  0.216723501719623      -0.516917565325772      -0.395399364770219     
  6.940089172431486E-002 -6.371870082254993E-002 -0.389144495830574     
 -0.167707330202866       0.545775079921840      -0.308457159032165     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.3519792040125       -3.91045907757108       -3.24427052860217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.43835533556408       -9.19140199328349        6.45672198948544     
**************************************************
     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
--------------------------------------------------
  2.337131536619620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18559027880368       0.315278299749622      -4.238112519434245E-002
  2.979128836863935E-002   8.10630990932013       0.139511943140563     
 -2.309735890380517E-002 -2.385191444064619E-002   7.74262436465081     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.769700315704050E-002   1.34088950825290        2.34116071573653     
   4.18519457915060        1.47533486618776        2.42928270578096     
  0.157188373488236        5.23294099607532        2.47309080433456     
   7.77716076641415        1.02329232054254        6.21375097372740     
   4.12063690876579        5.58461232234719        2.41141789861380     
   3.59305614040994       0.957691226533957        6.19787969181538     
   7.72940068065304        5.15482578669804        6.26759854965403     
   3.82037981284989        4.85857004992207        6.21824709723345     
   1.95048483674417        3.10069641337593        4.28888790778807     
   6.04095435310222        3.28835224912205        4.40542400204435     
   1.91262784684720        7.13645998437500        4.51748074758938     
   6.05129383167710        7.39539917757745        4.42717945209965     
   1.87906879946783        3.12230416257523       0.419733327960844     
   6.02112402769951        3.28736246112197       0.469832258925181     
   1.90744866431574        7.17986281546112       0.559210086827851     
   5.93577107992439        7.39161926537951       0.545811658622914     
   2.18598925969546        2.78583855549318        2.47005510497525     
   1.55460715943684       0.918760211520499        4.70773822673320     
  7.266665266257906E-002   3.33468709818071        4.06846819222853     
   5.49196210676114        3.63402164613525        2.53065222856777     
   6.46098433594801        1.44132216989591        4.00557120396709     
   3.82432803104245        2.78503492367823        4.63875090453834     
   1.64225243230069        7.41923082633881        2.52894059070396     
   2.28771716460348        5.22740252750376        4.12422225588469     
   8.01136055625984        7.04651911740598        4.76279463699610     
   6.16097478156070        6.89072967187319        2.43144690798855     
   5.83739324834245        5.06414680647440        4.68426850895160     
   4.12521699559666        7.77195403654866        4.22322276146467     
   1.74201417496327        3.43935148798027        6.24822236171603     
   1.46732692991849       0.975063913515452       0.243571351763083     
   8.15165681887468        3.69887890545953       0.824648369776911     
   6.30883910804251        2.98758708336859        6.25090573446857     
   6.30529122884824        1.51168309599911       0.864080341396904     
   3.84933321366020        2.90771664237079       0.198162057845519     
   2.51330220469573        6.86119443680127        6.41139804306547     
   2.10924444701672        5.23750732468815       0.936337307346734     
   7.89856917193670        7.05770108025036       0.217141270719281     
   5.82705616484242        7.73858473257656        6.47694411538313     
   5.64701381902666        5.20156363152570       9.121842932949464E-002
   4.00556563258777        7.71848395878998       0.881878083908705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.567469286514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.236793977841274E-002 -0.588779173399183       0.764073525663349     
  0.330786650840615      -0.132576905049239      -0.324606001597868     
 -0.140849342953623       0.463261155136898      -4.405356979015813E-002
  0.502075876987685       0.237433940927835       0.108010277413089     
 -0.294707782295048      -0.273728162993153      -6.080477249254172E-003
  0.392584511856339       5.544587556646439E-002  0.758646431825368     
  0.457880675441352       0.209851498024917       0.590387696644483     
 -6.141685899749030E-002 -0.100781337882871       0.468244696117580     
 -0.324507898317217       0.206985556346080        1.32066785263432     
 -1.790305726964853E-002  -1.30206064997453       -1.58499916379949     
  0.111290067763377      -5.070790090966776E-002 -0.608864155422257     
 -0.279197134364101       6.959412375302938E-002 -0.209089810193201     
  0.851624964565918       0.179706729396856       0.606944478455009     
 -0.851907755047858        1.20306884314100       0.401063944670901     
 -9.222575487580922E-002 -0.323968847228095       0.641742968295584     
  0.621948008010068      -0.515847923538253       0.770568458736385     
 -0.204352942059735      -0.258412357006989       -1.20851875339996     
 -8.486447226712684E-002 -0.200912295127589       8.405353660201097E-002
 -0.362358276119311       0.327793064867026      -0.239307186154657     
  0.425475026467202      -0.369869636523686      -0.885558370855384     
 -0.119464432164824      -0.652015652919749      -5.176441306863973E-002
  0.179229232058076       0.118013855112244       6.626633742720535E-002
 -0.483440591130340      -0.117103861694793       0.275168076437386     
  0.208595820427513       0.527392328582232      -9.605295253775276E-002
 -0.487181073331332       5.281462831312238E-002 -0.209999669799815     
  0.430201338884692       0.237658540513351       0.491629819594600     
 -0.739288813316756        2.07592300808919       0.641800812975544     
  0.422176167450207      -0.733585021807579      -0.190623811265634     
 -0.575539217551374       0.154505781334319       0.368707261796116     
  8.114965825772011E-002 -1.128771827162397E-002 -0.791899608126066     
 -0.105539450275572       3.956535928394303E-002 -0.463201968919989     
  0.446281489821524      -0.104072449356758       0.809221975284403     
  0.251408764085165      -0.908333165057606      -7.808007453421975E-002
 -0.451597325746866      -5.052817249279449E-002 -0.228403706521360     
 -0.770893146494367       0.240084597076113      -0.270252350879019     
  0.475932573522902       0.468538472588591      -0.355421834501667     
  7.734616796628589E-002  0.101673960674348       7.617716621932069E-002
 -0.589272856347474       0.352718285357924       -1.64139494115105     
  4.290833566115528E-002 -0.407414346922150       0.172419640987629     
  0.683555692522869      -0.241607916772371       6.459312632101011E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.0160294735383       -15.4618202078701       -17.2983958656715     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.5253915027288       -9.67363266756021        8.86530110754689     
**************************************************
     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
--------------------------------------------------
  2.337131536619620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18729179708036       0.311236629371825      -4.427631668562609E-002
  2.982769891647575E-002   8.11330335862639       0.136028562944974     
 -2.308145120122194E-002 -2.383548705764504E-002   7.73729183437670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.794276532362173E-002   1.34756047423602        2.34518471261318     
   4.19002550255441        1.47113103002994        2.42079133915317     
  0.155769329221953        5.25151260575476        2.46332984520773     
   7.77525218232965        1.04021842378738        6.21754155583044     
   4.12237485488392        5.58052568825750        2.40043297046850     
   3.59512699079253       0.963491520297188        6.19426315088103     
   7.72025033995502        5.15415652909802        6.25782974318831     
   3.82121646617171        4.85676088134178        6.21338156491661     
   1.94212498729404        3.09765752668894        4.29475543632581     
   6.04811238741913        3.27867219648369        4.42616643949292     
   1.91551061051188        7.11853954487321        4.52042148399574     
   6.04479583664562        7.40477730927211        4.42379729268301     
   1.87557925255292        3.12371656335169       0.422381377868662     
   6.03835593707817        3.29699937808618       0.475697858517537     
   1.90725257300282        7.19167619299964       0.558292918270170     
   5.93623139463336        7.39281803953504       0.528619956956772     
   2.18544523708434        2.78276079342690        2.44574153779602     
   1.57414568128057       0.881422082070603        4.73255954813535     
  6.415773626276380E-002   3.34885777660045        4.03672407288625     
   5.49016247161947        3.63438223503205        2.49688540988713     
   6.46794564978514        1.44347236079667        4.00332065526383     
   3.85685299404218        2.76578850614597        4.62399379995703     
   1.63278436949564        7.44428701720483        2.50052061718219     
   2.29411441563802        5.24625915531186        4.15424491447297     
   8.03200015571105        7.09707809711185        4.77177472362111     
   6.16144142725886        6.90525811569727        2.47666102178676     
   5.86263395765890        5.05497397825745        4.65698483985888     
   4.12013374584752        7.75238904381794        4.22774542318599     
   1.73375781573767        3.42305192241295        6.23611169184923     
   1.45340313877948       0.967474261987547       0.258554704381474     
   8.13744517406554        3.71063270280874       0.818148709846870     
   6.33923859527282        2.98944931395877        6.26611097294071     
   6.33377367725406        1.50796121575274       0.849687891595970     
   3.84035406967958        2.93160943138114       0.163617843706591     
   2.49350484958387        6.87572793718285        6.39568992479477     
   2.11797079984662        5.27264458837714       0.955767771320468     
   7.90296447984077        7.08778576427028       0.191228171083466     
   5.82740224349274        7.73657578678337        6.45217606155370     
   5.65393027100424        5.21851823699380       8.420943372548673E-002
   4.02262488295287        7.72130957367737       0.855905882721695     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.590920750692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.573052681194618E-002 -0.681206081063282       0.737649659665243     
  0.333949809943032      -0.138396254386454      -0.252551348487433     
 -0.202371591582608       0.496668615134849       2.158463590335680E-002
  0.720106663072607      -7.715113761096755E-002  9.168946006851700E-002
 -0.213407923296626      -0.214606285383037       0.110270455766425     
  0.295134741848786      -0.104552481606576       0.690075566543212     
  0.606982485571530       0.494660304440781       0.527165120230684     
 -0.128750655739958       2.579823852993643E-002  0.403309416527621     
 -7.380160196474203E-002  8.292164753289014E-002  0.864728432486547     
 -0.114121372065468       -1.34266736991684       -2.04620643164333     
  7.330203059843515E-003  0.384705251125987      -0.524159337736176     
 -9.793862394295694E-002  6.439940788460463E-002 -9.266798191494846E-002
  0.781447185766255       0.182086653177037       0.476533988922209     
 -0.885458006794056        1.05589095354478       0.517186394162111     
 -0.149003031576011      -0.206001715042727       0.554646842870171     
  0.763178951109882      -0.475024716215677       0.905457767474340     
 -0.151487548177780      -0.171319363541690      -0.777682543006380     
 -0.132154668378957       9.016842946352099E-002 -6.495288545019075E-002
 -0.189471351753421       0.243647009396947      -5.716721710870799E-002
  0.436193686258538      -0.455474786381519      -0.719921726527550     
 -0.204719572847938      -0.562425935894592       2.434853537569860E-003
 -0.143206930424372       0.306214641696962       7.341599788886952E-002
 -0.403156885704710      -0.241912942919138       0.498711402545527     
  0.235535994025964       0.310738226012166      -0.332478147316839     
 -0.680272465838318      -0.273780731069471      -0.284179525115475     
  0.415892922492090       0.247216272542385      -4.453449321577682E-002
 -0.820325893424632        2.06741319656003       0.831292047643997     
  0.431924990979822      -0.587833908994555      -0.333117587490447     
 -0.580130992505864       0.206946134313129       0.428324507993900     
  0.185655764041986       0.126904140646365      -0.884251483490156     
  8.867011716761060E-002  9.759675196350408E-002 -0.453505525586574     
  0.293799698160500       4.860043032176291E-002  0.685903404427046     
  4.110033311368036E-002 -0.756137194017276      -6.670525961918147E-002
 -0.372873305969368      -0.128894425897766      -7.670210543699775E-002
 -0.564360814172121       1.132777047013209E-002  2.838749667442825E-002
  0.433462823146153       0.240730931770947      -0.444247604942141     
 -3.372558908568014E-002 -9.831408866840842E-002  0.231488836597674     
 -0.605589099505381       0.353443263356053       -1.59337880902096     
  5.236034195371708E-002 -0.441153432379919       0.197587298746423     
  0.579049752497918      -0.192016087309543       0.163847723724839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.4664573946014       -12.9921746366178       -19.2595640260275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.7931650832619       -9.48545138529881        10.5505310154655     
**************************************************
     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
--------------------------------------------------
  2.337131536619620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14511016824988       0.348664333871646      -5.272695723742739E-002
  3.032258074367784E-002   8.16545095745508       3.488371432827983E-002
 -2.291456274104599E-002 -2.366314660566273E-002   7.68134800706434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.223139094057415E-002   1.32927516605310        2.41680229387550     
   4.24611347575780        1.38187859475999        2.28575049891081     
  8.250289868977687E-002   5.47504949877730        2.38408953820951     
   7.81009230352525        1.21741983452934        6.27111588321249     
   4.14678677942541        5.58312531499696        2.32371723400170     
   3.61828048995001       0.998452567139503        6.23380130843321     
   7.65151771429204        5.32437716654269        6.16730888759981     
   3.75746636433849        4.93372603805552        6.19440060618523     
   1.88132632517208        3.13794087178724        4.32802056705726     
   5.99914527223681        3.33923191849349        4.19166131621119     
   1.92845921804959        7.21813352218549        4.38391729308621     
   5.94750760727944        7.44080656066116        4.22773758642831     
   1.88197890698158        3.23792012245490       0.454177452441292     
   6.05229972916534        3.41203271399154       0.459559449341331     
   1.87706187605903        7.29428978275726       0.532651789478195     
   6.04598508837964        7.45555285806089       0.425372784927695     
   2.18495590282914        2.64140887905427        2.40875797925123     
   1.55676159741761        1.06405797075684        4.61285374068319     
   8.10138913446504        3.73508544636752        3.88962477320920     
   5.59233542881128        3.52469106190963        2.44973868333264     
   6.31829623722807        1.40374127609220        3.91108089819028     
   3.78315743483035        2.94022564558617        4.63163793343950     
   1.38420769310542        7.49603504122128        2.47426817347228     
   2.29932110510973        5.24947671200991        3.92516871433847     
   7.77206638520385        7.08952932266679        4.60865235383717     
   6.35501142031725        7.13084686558685        2.29072848496900     
   5.51981951034778        5.13106769403836        4.67231192617851     
   4.09459523057668        7.54227263713948        3.76233064863215     
   1.42102072776491        3.50013804665633        6.22172423195431     
   1.63363149348383        1.01539291752722       8.942640735692339E-002
  4.320049648823848E-002   3.58820697768066       0.868503003249103     
   6.41645101426734        3.18880305107713        6.17542798143096     
   6.33693445173106        1.53665319151621       0.698825064722261     
   3.77440028053462        2.91678727767958       4.452028121173294E-002
   2.19208415030919        6.86614765904708        6.19547914835463     
   2.33960481494747        5.34974078309780       0.766905942413251     
   7.93472278189093        7.14460763944836       0.138409051258264     
   5.64333784396482        7.91470750871606        6.31387586387760     
   5.64013415790905        5.32380689468869       0.235943172056857     
   4.13100930002438        7.75138155234084       0.826826072910282     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.493197884745     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133995183543502       0.539348645534032       0.408576170962285     
 -0.274143402548936       0.479138683076428       0.511052211792909     
  0.818864521178798       -1.43928475053808       0.445419557601638     
 -0.216939671135901      -1.848771855950855E-002  -1.01174630972224     
 -0.217731929754856      -0.283647877598278       0.286182972537694     
 -0.132292300274890       0.417484483886384      -0.251787630239827     
  0.548926120690654      -0.503090729938698       4.527084464945103E-002
 -0.543930498030772      -5.268651545204295E-002 -1.805824230852896E-002
 -0.275979445765816       0.302658613051519      -0.597285402116890     
  0.307822756574932      -0.579544293336324        2.11125914106558     
 -0.313012204600181      -9.370041645191562E-002  -1.15420370480767     
  0.268906624377454       0.203676928877632       0.387115447757020     
  0.142448042782602      -2.730251410522247E-002  0.371164384301497     
 -0.230361091894815       0.172809448429387       8.710559249236716E-002
  0.704953267596708      -0.882813377397926      -0.766760658778247     
 -0.805199565895382       9.553921419933470E-002  0.376520176366700     
 -2.887608180255678E-002  0.281516610293193      -0.713679795258714     
 -3.242353106933396E-002 -0.999777138135031       0.486513912526920     
  0.194137906817354       0.211803859380198      -1.881424538734025E-002
 -0.421311343671289       0.564225965545744       -2.22379128520998     
 -8.158609772260116E-002  0.109430780079822       0.227515748866689     
 -0.123342455685599      -0.583648552155129       0.461574380787108     
  0.602427975770471       3.588010173474077E-002 -0.317016477449322     
 -0.372160890918929       0.591147603828694       0.360954196242886     
  0.271352751947128       0.361886450028476      -1.833873192322463E-002
 -0.713305215943804       0.169927948981753       0.598077285487800     
  0.527611868594945        1.12739568198377      -0.651088311944220     
 -0.157666813209480       0.652684233319665       0.900298428975161     
  0.686412029542217       6.803938159244208E-002  0.338579590866220     
 -0.515047833829378      -0.225835681223323       0.333335875103847     
 -0.272830503506451      -0.575721880140891      -0.298419218974005     
 -7.649550723083175E-002 -0.446829165881780       0.332208384533773     
  0.412299709619977      -0.166939670412801       3.448139420209047E-002
  1.425716248877396E-002  8.447253105452175E-002  0.263671399498257     
  0.505584616163456       0.556827536200781       0.858236790660829     
 -0.339040303844970       0.431319430698931       0.176131787451546     
 -0.112247431205308       0.504421714084634      -0.284631465648814     
  0.515215317828335      -0.382802608698398       -1.18445940569329     
  9.366218012388260E-002 -0.495404552691243      -0.422964290472338     
 -0.222785126103593      -0.193264080278037      -0.466141454867931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.0431490619211       -25.4027221568311        5.28502766394407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.397364778600390       -1.91816651774458        6.34339110696541     
**************************************************
     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
--------------------------------------------------
  2.337131536619620E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13890378160430       0.355902392701361      -5.348892552365841E-002
  3.035554073049743E-002   8.16538764604780       2.371290432061576E-002
 -2.290737616024682E-002 -2.365572525021260E-002   7.67893894393988     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.235931422538111E-002   1.32591493786746        2.42603296155351     
   4.24849574154883        1.37195949232899        2.27623533878358     
  8.011902091673409E-002   5.48474766382683        2.38144252967036     
   7.81410535400758        1.23039992682575        6.26940458668688     
   4.14901832442378        5.58583045434420        2.31867907012915     
   3.61887976734629        1.00005931919503        6.23815338503616     
   7.65141088521125        5.34267885564216        6.16115135623553     
   3.74575325325284        4.94291928366983        6.19591031896618     
   1.87633160996784        3.14752024728152        4.31866150224913     
   5.98840651886282        3.36520478444072        4.17950661998056     
   1.92829405474078        7.22772517475459        4.36517000428392     
   5.93161012516361        7.43881628434120        4.20341196589404     
   1.88725144796861        3.25095546221621       0.461443337893669     
   6.04779513320033        3.41216201227829       0.444631419194654     
   1.89050256334831        7.28484666209954       0.526170600171135     
   6.03334322980922        7.46646132378967       0.426277662395386     
   2.19197219312225        2.63133328940746        2.40869517076408     
   1.52504963111135        1.07059870738917        4.58961010724815     
   8.09308087578541        3.72268109220947        3.90524070533301     
   5.59224212000756        3.55831772105517        2.43575970114060     
   6.30912192517571        1.42942347976414        3.90550084770786     
   3.74524635974728        2.93740235655460        4.66942624962268     
   1.37430841667155        7.50825552204573        2.44171995208111     
   2.25800053583838        5.27245553246046        3.91936981870622     
   7.77606465005281        7.07104778230795        4.59228747766593     
   6.35058974652937        7.14038712481383        2.28128575093175     
   5.48846537624198        5.12752153147964        4.62711640006021     
   4.09406181702284        7.56471153513995        3.74455647206969     
   1.44732581667090        3.50542492562214        6.19763857635459     
   1.65191578499395        1.01931510094925       0.105763204391115     
  2.165310622415806E-002   3.57745456841093       0.901153091421140     
   6.38566991189639        3.18513970394575        6.12956553005613     
   6.34404493526507        1.57013773218877       0.685632015629595     
   3.78084981636530        2.88789941173924       6.205938489024917E-002
   2.18075794827754        6.89358410010883        6.16037000081903     
   2.33552333289252        5.34153053591947       0.745089508650441     
   7.94883398818339        7.16600146210612       0.117224743753168     
   5.67681890846150        7.90599435293380        6.31201991278710     
   5.63856350837812        5.31484018191690       0.242128897711953     
   4.10621369412286        7.75226178670872       0.810506673442241     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.442598437672     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.176713392558501       0.684804188744885       0.326207827761372     
 -0.272437275119256       0.812634012409857       0.569621351719647     
  0.861576829909860       -1.57667775068611       0.446788565506679     
 -0.221987312858401      -4.983910996174842E-002  -1.02877745710827     
 -0.269378431429662      -0.405647389326325       0.277225196802781     
 -0.114959922873227       0.429211005040433      -0.357482145969227     
  0.498108903502299      -0.627538352848778       8.242923211895447E-003
 -0.497460877493808      -0.184362266867989      -9.893049187105746E-002
 -0.399611659442880       0.161192259264291      -0.561700316367293     
  0.412386511608088      -0.970694232623287        1.95841301255784     
 -0.509066579256409       1.235500049327612E-002  -1.41809409961581     
  0.702163561569849       0.296168316815034       0.649193461195193     
  1.521561935808854E-002 -0.292476807344851       0.391913683821329     
 -0.240931888400190       0.394846648320779       0.114630971601302     
  0.519384942547152      -0.518849853107693      -0.887477938678418     
 -0.427478323453983       4.828281491232852E-004  0.110553814014470     
 -1.262354053087999E-002  0.445453721224019      -0.677605754589184     
  0.103338152517953       -1.07956760612944       0.604696740517608     
  0.201076794620706       0.414743695243774      -0.129250929208886     
 -0.526118383158361       0.401815130709139       -2.17695510875776     
 -0.153061470425533      -0.120477606234658       0.166548634797744     
  0.122409548934581      -0.485668938503023       0.281085003817345     
  0.741852796956284      -0.146981028434959      -6.455113875672559E-002
 -0.123129226930590       0.476027075958131       0.243414227289812     
  7.071305527374332E-003  0.448394418517408      -0.127669250148598     
 -0.832167954881647       0.262231698545301       0.560864733804116     
  0.420775751981870        1.49612817014349      -0.406038796716095     
 -0.298028097920985       0.512702867026866       0.915560866774805     
  0.451720587729308       0.194976779849808       0.730877425170796     
 -0.580651227601447      -0.262764895092987       0.195302137815360     
  4.581225455521578E-002 -0.550538332196230      -0.618023563339323     
  2.983428274541654E-002 -0.263332985452119       0.755513273035964     
  0.337464147588418      -0.523890020705980       8.779757524134539E-002
 -2.629522849787542E-002  0.322173298292643       0.232485067926466     
  0.663615762968825       0.398011104684293        1.18373684580977     
 -0.249662278210327       0.386698056884840       0.210848134582502     
 -0.357906670954916       0.427521992514889      -0.139318481804936     
  0.214074120310265      -0.296436753147990       -1.27274622750931     
  1.351074389048442E-002 -0.343821637477617      -0.558838337663777     
 -6.838521302044331E-002 -0.302944221209089      -0.488272185275133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5319518978190       -19.9766886491980        11.0319374085250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.87091001006930      -0.328989235765097        6.20933171156067     
**************************************************
     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
--------------------------------------------------
  2.344281862405190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11982924783286       0.379688832386749      -5.996278084079536E-002
  3.039864936160578E-002   8.15957996268922       1.923997190997725E-003
 -2.288825342056085E-002 -2.363597779975148E-002   7.67252867899084     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.573881978261063E-002   1.32610849566028        2.45696565703651     
   4.25482659479922        1.35206971435600        2.25167209233381     
  7.938598756930523E-002   5.49797144720191        2.39060912751996     
   7.82489060181724        1.27122394956145        6.24987087411634     
   4.15295248351382        5.58872868630742        2.31234161814249     
   3.61947918495403        1.00819624495459        6.24850548610073     
   7.65872754876837        5.39044751045911        6.14651532654587     
   3.70388991300862        4.96714182858416        6.20604454577061     
   1.84886621143732        3.17263889436503        4.27836828711572     
   5.95711226682737        3.41506047066928        4.18053919924268     
   1.91203932927694        7.25863938330417        4.28134957551764     
   5.90804409464970        7.44297061948152        4.17362180781113     
   1.90673554184940        3.27271063060884       0.501314131387706     
   6.02534159789503        3.42562195098168       0.407846238628849     
   1.94286922472661        7.23496940333644       0.483190298276106     
   5.98982579858885        7.49825189381703       0.435322901159793     
   2.20734014286903        2.64172731953553        2.39307422953387     
   1.44813264004283        1.00333708448288        4.58323679399282     
   8.08636898291652        3.72830077120055        3.93836957001338     
   5.55683120908007        3.68044943055245        2.27552451430381     
   6.26578657158670        1.50984637213182        3.90329421328992     
   3.64620970299096        2.90900543219158        4.79678888569388     
   1.41053317724847        7.52748991483972        2.38343709442638     
   2.13122238676293        5.37068461573645        3.91905719164253     
   7.78302880268029        7.04603369669424        4.52849315975014     
   6.27979131091204        7.19114683984430        2.28949873482138     
   5.44554647651301        5.25408907801191        4.47613580094430     
   4.04481651838419        7.66931053061569        3.78460520786949     
   1.54881421354796        3.54287021933597        6.17705718046220     
   1.65386540741173        1.00028362631022       0.161654599261303     
   8.08974138094537        3.88291927544683       0.874068157461033     
   6.30227554742055        3.14811625968194        6.06359783463014     
   6.37426739810799        1.60015506913014       0.647311202074830     
   3.81207891995242        2.83488875751245       0.140418756797386     
   2.20444703389834        7.01419981205270        6.14606579069641     
   2.31515236278459        5.34432927891398       0.701671046902933     
   7.94967853400753        7.27613853414547       5.447499651837804E-002
   5.78376451607307        7.85026917281536        6.17467388887546     
   5.63248698433061        5.26368295996527       0.210169798378390     
   4.02873673560818        7.69997655224889       0.724296519468547     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.740384533907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138402540956357       0.652945865070723      -0.252567269867467     
 -0.345587123376181        1.18203066070797       0.498688989174395     
  0.560612946097528       -1.51947833400279       0.172058621089474     
 -0.196998966511548      -0.367834957879560      -0.673784235133269     
 -0.422989073077037      -0.206370640244622       0.271772016146964     
 -4.476923230019240E-002  0.202785094731289      -0.595757880868273     
  0.347736443515095      -0.565219904807550      -4.082899938996946E-002
 -0.223336974572716      -0.232118276915092      -0.404281587199482     
 -7.369378441404789E-002 -5.557689044241797E-002  0.199577688917817     
 -4.674598578493012E-002 -0.569523308338758      -9.358344260120170E-003
 -0.366028642127079       0.199130614218943      -0.260626374894108     
  0.650032557064015       0.371819011259245        1.29969088615068     
 -0.206222658480278      -0.935109796931980       0.162246684769596     
 -0.135332795012193      -2.865746735073749E-003 -6.490085452642270E-002
 -0.305956199402510       0.831830001859911      -0.861066861134994     
  0.316506272086340       4.681830581982041E-002  -1.44246537572919     
 -2.452124144926736E-002  0.588756788057166      -0.206708572565525     
  0.211560513114599      -0.547120170996961       0.335553158085871     
 -0.179729651056780       0.686209691079516      -0.377243529235179     
 -0.164247907717007      -0.519833619600630       0.686824255918186     
 -0.175065980806270      -0.146822692477407      -0.207869217346959     
  0.822010376440037       7.831379459922136E-002 -0.634302687944277     
  0.564096424248795      -0.456342790052656      -8.942385312580897E-002
  0.559966692016033      -0.109209816446015      -8.147181457105838E-002
 -0.175545114285659       0.459471167420626      -0.318893711845721     
 -0.595466310588020       0.192347957481037       8.736733930748197E-002
  0.314753972441649       0.291000737238646       0.297317889373904     
 -7.637490976568763E-002  8.695917147687457E-002  0.516245379250776     
 -0.360983123754784       0.411671813310885        1.06059541078254     
 -0.400128186080143      -0.204573081674263      -6.229016268300852E-002
  0.648166778938237      -5.925415385439727E-002 -0.804673349043806     
  0.117329823451773       0.537803824572392        1.07299052421439     
 -7.605915070957395E-002 -0.881669057770415       0.347334743575881     
 -0.231895581190858       0.636981208166023      -1.645734320869135E-002
  0.611816280031529      -0.274290020542032       0.641853641331715     
 -0.133819847321743       6.227308704580354E-002  0.283488195727236     
 -0.521269332622098      -0.230091925844044       0.420887061325726     
 -0.529468790483313      -0.119903694068093      -1.229514568718307E-002
 -0.151243275057594       0.675822832469233      -0.835026777043580     
  0.569015423526193      -0.204823215567125      -0.111926038044757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5750049177317       -13.0716772760781        4.38967202040486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.34581317739216        1.86347892582323        4.58840521922242     
**************************************************
     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
--------------------------------------------------
  2.344281862405190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11377496187580       0.386504224222965      -6.510833139578469E-002
  3.040548075145908E-002   8.15747719923420      -3.011534194683380E-003
 -2.288403479572879E-002 -2.363162135886901E-002   7.67111452477732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.204424508248551E-002   1.32946296527978        2.46618324834243     
   4.25618090539829        1.34956160392771        2.24278065696521     
  8.144246804744339E-002   5.49634803711044        2.39585525520932     
   7.82760031631234        1.28303789503199        6.23841616085065     
   4.15365338000095        5.59089647476024        2.31111024403226     
   3.62008275617684        1.01001878150842        6.24871807654800     
   7.66124386281054        5.40348732145798        6.14017394793784     
   3.69046209891729        4.97367479680430        6.20924515659535     
   1.83655561542996        3.17833560815259        4.26644523911121     
   5.94685667800862        3.42488782708206        4.18024680347591     
   1.90247599183092        7.26826024982550        4.25003904571075     
   5.90923531258231        7.44623822340098        4.17690082367462     
   1.91226097977720        3.27197993469099       0.514269376748593     
   6.01585823045278        3.43164682304629       0.394651522505100     
   1.95807690351497        7.22440560759186       0.460815241587054     
   5.97881145258323        7.50700753412012       0.428799071712727     
   2.21165748854030        2.66450096532628        2.39006120235495     
   1.43441326899708       0.963612962855999        4.59703235909601     
   8.08499710769266        3.74508019783791        3.93594286088689     
   5.54025741859512        3.70741422774641        2.22903620810309     
   6.24713857910947        1.53339489472310        3.89825239263373     
   3.63614195513440        2.90489894389760        4.81935732622276     
   1.44087440439566        7.52520758603253        2.37523678483000     
   2.10398534306294        5.40276794488083        3.92044448324021     
   7.77821574363338        7.04867131000483        4.49692245502071     
   6.23909912141776        7.21033675076949        2.29644694967045     
   5.44373229764376        5.31832130852474        4.43793778262445     
   4.02023978317610        7.70858795205650        3.81650258986853     
   1.56847876073989        3.56519818423712        6.19350035346841     
   1.63814480773021       0.990475573396253       0.174880628315764     
   8.08436230243033        3.86154493350622       0.852637104409340     
   6.28217812338650        3.14673234795912        6.07768096278010     
   6.37692024391802        1.57579134975404       0.636098292416883     
   3.82140659510345        2.83796087169571       0.166222586585819     
   2.22934406324374        7.05159516173070        6.16321745091240     
   2.30350129506459        5.34371253444620       0.693407692353894     
   7.93542715531660        7.30854920956063       4.410774902347423E-002
   5.80200188291100        7.83124776918516        6.11153181896431     
   5.62491725335929        5.26291604682040       0.174256547996632     
   4.02057126595548        7.67331610373475       0.686713438840172     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.750854971615     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -8.921862231208699E-002  0.474551875205148      -0.505340024398017     
 -0.336003989302666        1.05924222347427       0.503521881060169     
  0.384415548411287       -1.32855356120118      -1.072162001320932E-002
 -0.263828342135334      -0.444049893065856      -0.428677227597013     
 -0.510982988260313      -1.757932085564526E-002  0.228197723742621     
  1.383717218483610E-002  0.117132597716768      -0.650788709445270     
  0.261379685926435      -0.466737754163821       8.001686288615329E-003
 -0.116614533072214      -0.146823090748836      -0.454680558784790     
  0.352709808520193      -1.653270158896048E-002  0.581245960780682     
 -0.207542210597891      -0.247159500197362      -0.137861106954725     
 -8.779638154877294E-002  0.140839767978034       0.394245759227232     
  0.260737423260724       0.404422803324015        1.17730587420023     
 -0.242413655600344      -0.949578021351398       2.676124925781769E-002
 -6.655340950692371E-002 -0.325508374731387      -0.195339978372048     
 -0.572016130767285        1.07060093305722      -0.642359735634470     
  0.454397286781383       5.370004630209337E-002  -1.61385166854047     
 -7.592932561495999E-002  0.478690465557075       2.969279536029259E-002
  0.124706983242099      -3.130449756610906E-004  0.115103453933528     
 -0.374789388867518       0.631879630184893      -0.381615557915475     
 -4.771038309146797E-003 -0.696309951747443        1.29970683053675     
 -8.816514820957157E-002 -8.538510442145426E-002 -0.264658710852269     
  0.755849643693844       0.250045440766060      -0.888489864724416     
  0.339835596824038      -0.377596577460533      -0.289100854691724     
  0.671189744569913      -0.453459546167258      -0.139131819637979     
 -5.927604588823382E-003  0.396296902530870      -0.251254533595789     
 -0.358666482175425       7.040537163129922E-002 -0.136436750091565     
  0.350338388893784      -0.417212167948625       0.435110242066326     
  0.104275212687799       3.004982282200031E-002  0.320103486541861     
 -0.494186148152017       0.323988324786950       0.711298192499634     
 -0.244305745302763      -7.032705059221886E-002 -8.530726227929761E-002
  0.609564352512821       0.104005987281614      -0.623126280879071     
  0.154141629861916       0.668361040283664       0.745982444502927     
 -0.239413912231062      -0.553014007502811       0.427951144733028     
 -0.312018788193332       0.558386841384531      -0.143504343787341     
  0.438277634029262      -0.523525147459575       0.199447396559414     
 -9.858491578322588E-002 -5.172056309023201E-003  0.305108423547216     
 -0.417474037551987      -0.465379351575883       0.471353184656200     
 -0.605082298469153       1.132345566390530E-002  0.501607232022591     
 -9.174575722365279E-002  0.773420185446778      -0.740284214303733     
  0.626541002713719      -4.473344625480630E-002  9.391312376942518E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1000235292214       -11.4717704376693        4.97611822297638     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.88747219250031        2.21374355578056        4.85671773992027     
**************************************************
     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
--------------------------------------------------
  2.344281862405190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10747997925822       0.392305671659016      -6.894508542965083E-002
  3.041267298944415E-002   8.15510222725390      -8.409821804828644E-003
 -2.288305303293156E-002 -2.363060752337641E-002   7.67078542132542     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.813768939994792E-002   1.33397449337096        2.47502530849083     
   4.25737492975657        1.34861254933401        2.23475483512513     
  8.435376994218366E-002   5.49186705297645        2.40061903376503     
   7.82905738431056        1.29296305999074        6.22755963902132     
   4.15347788991829        5.59235850399011        2.31114606684760     
   3.62176786436638        1.01089011984996        6.24929770824562     
   7.66431555296712        5.41423429192787        6.13652671403766     
   3.67650447567571        4.98041377059051        6.21394561327310     
   1.82293725986789        3.18368225348178        4.25727024854979     
   5.93491284154722        3.43353047943763        4.18011771108098     
   1.89203890423631        7.27670885518884        4.22161560189131     
   5.91232765186076        7.45097364353991        4.18778660894933     
   1.91656474976502        3.26792525589107       0.526176829366897     
   6.00545300247725        3.43465906953734       0.381286797274388     
   1.97126929699907        7.21809967490308       0.435468089358796     
   5.96975038734171        7.51481313483500       0.416586928615211     
   2.21560408614232        2.69204555450218        2.39305173416465     
   1.42595875687868       0.926006174310213        4.61154535094095     
   8.08146306052986        3.76663231078344        3.93045237445170     
   5.52518049118031        3.72530241176461        2.20319755222123     
   6.22365127113931        1.55367237979877        3.89062412733579     
   3.63795697752419        2.90367255322831        4.83091402503627     
   1.47672243549867        7.51916398036703        2.36521234460077     
   2.08803126745134        5.42634457797556        3.92518194877781     
   7.77352566716500        7.05573502113802        4.46172040512969     
   6.19255524208228        7.23144602453592        2.30374888850139     
   5.44602917561989        5.37430170411621        4.40881931659841     
   3.99541705149458        7.74698257072405        3.85417800829146     
   1.57855026367515        3.59182861484906        6.21828762932039     
   1.61686492854410       0.980461344517046       0.185674642684455     
   8.08953733595710        3.84260407363187       0.823235978729010     
   6.26755745182766        3.15529533671026        6.10586497436540     
   6.37388783370623        1.54269743290229       0.632440642690693     
   3.82876724527168        2.84759193664517       0.189900399653529     
   2.25992916517672        7.08070735864908        6.17990222852047     
   2.29028368697295        5.33711617184808       0.687466520078000     
   7.91898767509037        7.33176196815973       4.058044650191421E-002
   5.80851417143012        7.81268783074280        6.05823223792536     
   5.61518036574852        5.27386002971472       0.127218664111339     
   4.02207764150076        7.64830238375778       0.649982386355122     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.674804991235     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.823118038869944E-002  0.271057727641131      -0.760720636470907     
 -0.321272412732777       0.890940387134466       0.569211665269755     
  0.213452225651503       -1.10184194043519      -0.191845633039063     
 -0.368395015067915      -0.475073200072728      -0.149290295770807     
 -0.578805399042628       0.169721225136415       0.170136200432093     
  7.202751177186245E-002  8.527712366533366E-002 -0.736543931564714     
  0.154497795479250      -0.379029097384006       6.325401200603804E-002
 -8.763811940055525E-004 -6.600580445097690E-002 -0.495823842579715     
  0.870885320777117       5.618457934430847E-002  0.936309098530369     
 -0.337678557841217       3.481377951383681E-003 -0.101829982117600     
  0.252957440479906      -3.303083648490984E-002  0.888437724882634     
 -0.182831730109868       0.423148311831635       0.729088919070597     
 -0.249808097002758      -0.887759807976125      -0.101546807678839     
 -5.132307929791067E-002 -0.439908274031529      -0.200458649008255     
 -0.780705921499528        1.12254615270261      -0.292470505288402     
  0.557402100077197      -3.965830208085912E-003  -1.53868504300692     
 -0.148065945562392       0.334996326823713       0.193400692003250     
 -2.795219821813582E-002  0.627727376390573      -4.567216240318729E-002
 -0.550195222540889       0.524749133532616      -0.357999740066095     
  0.161494549571258      -0.768463403111402        1.49013072564425     
  6.340691034561821E-002 -9.945073258040596E-002 -0.241050502927992     
  0.540581794299740       0.381063254084141       -1.03344519002859     
  9.448310363860431E-002 -0.244427695527069      -0.505725722195240     
  0.716149331586154      -0.763154470207207      -0.188517855670594     
  0.204253037737828       0.344805191318533      -0.101291727573175     
 -0.110646394446600      -7.164312465053539E-002 -0.327837974601147     
  0.361375813511332      -0.916556233063240       0.535963263695701     
  0.269157693295042      -6.539524521509121E-003  0.146272414965098     
 -0.535835903711433       0.152606883211645       0.267663995423851     
 -8.204848213630461E-002  8.184861726445374E-002 -0.115527847350736     
  0.453011348495247       0.202774171926831      -0.376376527327047     
  0.232081076932541       0.641209558257216       0.305913320427785     
 -0.351749933016511      -0.165465221442452       0.441127114808072     
 -0.392117136200293       0.430583334374224      -0.265247246780247     
  0.229281239226501      -0.725687554747268      -0.151711994868861     
 -5.823656146252679E-002  5.364513255648534E-002  0.316696815862250     
 -0.299246550034849      -0.635606038583304       0.427118856900108     
 -0.565091870431926       0.202092880477362        1.01808829465830     
  2.349378890242746E-002  0.644382548597459      -0.494009190099093     
  0.565074606619989       0.121210943410899       0.256582568339173     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5227137568561       -10.1828050864932        7.83978402043365     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.66368097842861        3.61478612523623        5.54904293541742     
**************************************************
     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
--------------------------------------------------
  2.344281862405190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10181182106085       0.398174089513859      -7.329348159727711E-002
  3.041439541710208E-002   8.15203129606220      -1.284012826046913E-002
 -2.288305843175675E-002 -2.363061309857395E-002   7.67078723110288     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.448662388787792E-002   1.33845379187391        2.48237493937818     
   4.25935417568944        1.34944446548193        2.22659236789906     
  8.788718328471973E-002   5.48500166507702        2.40567451295493     
   7.83041366334562        1.30156337698585        6.21607691823241     
   4.15350352729296        5.59349056582969        2.31132683723583     
   3.62414781695255        1.01238771258471        6.24934460450817     
   7.66855606331602        5.42414924357969        6.13252267251905     
   3.66312545027835        4.98820067767784        6.21838206276107     
   1.81146041476040        3.19086602352818        4.25297547632311     
   5.92161204779923        3.44147762254178        4.17939897881684     
   1.88237128804740        7.28473960185772        4.19747708629636     
   5.91735670687148        7.45696459227659        4.20341503557364     
   1.92050450517266        3.26070690128291       0.536309462321714     
   5.99668016351856        3.43418221753159       0.366829443001964     
   1.98169140002638        7.21608160273830       0.409167253720637     
   5.96432202063380        7.52079205860842       0.398034034689704     
   2.21806389562716        2.72190358121316        2.40375973306229     
   1.42208391533875       0.900193104038971        4.62195050330327     
   8.07038813622297        3.79412544808074        3.92066683654446     
   5.51208133891492        3.73308122889595        2.19850371687491     
   6.20098239041623        1.56938641128194        3.87913923590749     
   3.64965024897627        2.90560013663767        4.82927461754608     
   1.51453938232255        7.51026677893890        2.35163842215021     
   2.08317841140798        5.43605247257066        3.92817369157518     
   7.77250624772891        7.06782028907638        4.42374473317281     
   6.14497253113812        7.25101090564750        2.30696996192548     
   5.45198944436511        5.41442221630998        4.38856469333982     
   3.97137492833774        7.78515110365760        3.89415738923325     
   1.57972295543932        3.62035198179451        6.24698738013891     
   1.59565553224138       0.970996567883070       0.193858684759652     
   8.10403783368030        3.82459070259665       0.787886645698499     
   6.25595933726517        3.17472987921299        6.13867692391671     
   6.36673659111189        1.50946767117533       0.636278282971103     
   3.83392940144020        2.86254945858596       0.209547171309735     
   2.29407900351857        7.09774168372612        6.19271278670607     
   2.27273902516368        5.32864636452762       0.687499329754720     
   7.89960438885213        7.34149326832980       4.480464901275308E-002
   5.80323070676425        7.79997870793167        6.02005602755051     
   5.60414636077991        5.29688495579898       7.341131533570723E-002
   4.02979542991489        7.62266236896493       0.619242518785130     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.552159191553     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.365915897727584E-002  0.104368734717620      -0.957123123258401     
 -0.301889081657267       0.712997882295145       0.680397367507856     
  8.770897972865802E-002 -0.905996999167318      -0.393352999362505     
 -0.485535116323895      -0.446899287749895       0.117248736894916     
 -0.637288853258682       0.319509991462782       0.106372644043941     
  0.128358879052610       0.100130988174091      -0.838246134654403     
  3.393744122636660E-002 -0.341007703828606       0.126593646386021     
  0.122667243037691      -1.424647022220769E-002 -0.530796914606761     
   1.26131596404083       0.150136661450344        1.16265848102308     
 -0.437901703790761       0.187747707041244      -2.029908104450197E-002
  0.606321915921961      -0.342367560635965        1.17856538860090     
 -0.633574264051792       0.414763687351286      -9.612311746685070E-003
 -0.230027346871068      -0.757701748580467      -0.176454804013313     
 -0.120933665483893      -0.290193592815624       1.905916832657580E-002
 -0.903568156122521       0.986855975397160       0.177111722889467     
  0.564084857836238      -0.129618745093281       -1.28540459332312     
 -0.213246247885017       0.169724152927419       0.222244980469598     
 -0.211070253010807        1.16139496652552      -0.111181978176292     
 -0.575359867204167       0.379144381653048      -0.291248555713897     
  0.323804715959632      -0.764601744429887        1.29597349593277     
  0.245767821038619      -0.163016750542109      -0.152276596350004     
  0.265697845397666       0.465071689068668       -1.03553871241667     
 -0.131442947107950      -9.204449215470516E-002 -0.642913949802554     
  0.696593916294514      -0.873494936111217      -0.187227612581707     
  0.394010151695348       0.329585936606669       0.116327308970228     
  0.101201584760228      -0.196687356469115      -0.397289562360721     
  0.350404581379061       -1.16079799745055       0.602612832488013     
  0.423160510290144      -5.784336398248501E-002  9.581479991012123E-003
 -0.489002819384000      -6.893906851700254E-002 -0.192678801428416     
  4.990657199251616E-002  0.234715324985497      -0.178454537786970     
  0.185108001417641       0.251639134297092      -0.102542059695924     
  0.358482044142070       0.452118459427967      -0.191848836393149     
 -0.399472939202349       0.180539833625530       0.362481931956003     
 -0.451604381655031       0.288818161180097      -0.366834938238612     
 -1.561677868633642E-002 -0.836986271769876      -0.455096281261912     
  8.797771472132518E-004  0.180642207317456       0.295015238379336     
 -0.150464187601009      -0.703543301609306       0.284941552258887     
 -0.418167035472880       0.405195286623323        1.52577569548035     
  0.187640540038412       0.334984498584520      -0.143551263165715     
  0.430599839660543       0.314535456212343       0.352806243605251     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.55496215966503       -9.56771718617140        12.1252564225323     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.55471333806502        5.49852810817725        6.60490452847781     
**************************************************
     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
--------------------------------------------------
  2.344281862405190E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09584589144638       0.404709692303819      -7.868447514482016E-002
  3.041402493051659E-002   8.14948082513257      -1.591353110294369E-002
 -2.288343695295404E-002 -2.363100398548472E-002   7.67091411779432     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.143719341616168E-002   1.34262801643481        2.48780500073267     
   4.26140204012605        1.35137310292165        2.22008249523470     
  9.223833821222706E-002   5.47715123221332        2.41072024559927     
   7.83085700872738        1.30918951876168        6.20416734074888     
   4.15265553338325        5.59540597667416        2.31162082665820     
   3.62631031652002        1.01451869518288        6.24801399282843     
   7.67274142962475        5.43390161611536        6.12803565411218     
   3.65022435956745        4.99725944742685        6.22189286243270     
   1.80471898225447        3.19997044242727        4.25389167300422     
   5.90656717933180        3.45164559607042        4.17914263859883     
   1.87432265902985        7.29221641476150        4.17910131833418     
   5.92029752370454        7.46598553797141        4.21910997688800     
   1.92324028109259        3.25074581226250       0.545591905520535     
   5.98862651395950        3.43320130104458       0.353251570162435     
   1.98855344821386        7.22011298652685       0.385281269782840     
   5.96278586711701        7.52702451547398       0.373411307633118     
   2.22052029072134        2.75349584414270        2.41808852253201     
   1.41914067983586       0.894430388879197        4.62972034024936     
   8.05027279621863        3.82989095785499        3.90605286285998     
   5.50449278801041        3.73045633964698        2.21443050586889     
   6.18262701023902        1.58407287220756        3.86441467096023     
   3.66797826905320        2.91558304203590        4.81464233798759     
   1.55033061958981        7.50048169183788        2.32746752079903     
   2.09130817012971        5.43214659100917        3.92833836271997     
   7.77363238072366        7.08738234344797        4.38656331299187     
   6.09835000166025        7.26830212185446        2.30860119286060     
   5.46501999876923        5.43441878697369        4.37952178395581     
   3.95318871777288        7.82271532929233        3.93487727955767     
   1.57369908524764        3.64683537982898        6.27403254068617     
   1.57408313728287       0.966725303593637       0.198969070335737     
  2.490137709155243E-002   3.40484766493072       0.828182873790582     
   6.25092739759228        3.20248265664402        6.16696986587918     
   6.35474244334621        1.47989960072637       0.644577436104762     
   3.83345526371615        2.88300788756839       0.226412313448835     
   2.32669177749568        7.10436510554758        6.19612573229743     
   2.25397947022456        5.32281729060853       0.694519181182030     
   7.87709836878381        7.34126311698766       5.478030615369332E-002
   5.78855478381453        7.79876031847403        6.00395702633368     
   5.59689541445854        5.32477067389580       2.273308638252557E-002
   4.04234454759355        7.59995652583807       0.592505596550018     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.455241359407     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.314101663206389E-002  2.023529269574324E-002  -1.07898671467941     
 -0.264490685943676       0.570486252175498       0.783041002343160     
 -2.410373930996744E-003 -0.769089766844711      -0.590330637530472     
 -0.611287934506605      -0.369524315517359       0.335865210833404     
 -0.646999233870573       0.383592857765840       4.891125448643836E-002
  0.173299134147284       0.161315910233587      -0.925626479464173     
 -9.389263737825820E-002 -0.347695475334069       0.168961889659137     
  0.245717795487254       1.936458856508482E-003 -0.547148397766932     
   1.39610660095287       0.251485353948087        1.23674129568711     
 -0.475643130558097       0.277203501295167       6.672256956391603E-002
  0.874021824207510      -0.626798625220937        1.24855163150492     
 -0.967829249095148       0.378449918738837      -0.698786704932382     
 -0.191735740762766      -0.561763011908785      -0.232587576340411     
 -0.211696022405227      -6.179859728059039E-002  0.422552436301926     
 -0.947270732499466       0.717839520607152       0.631368670572434     
  0.460280562176051      -0.286249041361769      -0.908259116972053     
 -0.277657129641299      -7.175253370850192E-003  0.163575421332228     
 -0.320687310450960        1.38858087665555      -0.165960260446870     
 -0.387801854241171       0.201693856339580      -0.189940442935446     
  0.412400074525498      -0.677459876870823       0.844720938229623     
  0.413585514613847      -0.213224899038466      -2.119852923857113E-002
  1.072596074018231E-002  0.466909649058482      -0.895871465923282     
 -0.282212990514089       4.906670759694722E-002 -0.506119464770870     
  0.608970030299143      -0.708875112235468      -0.143199253372918     
  0.541792847095185       0.347034154188159       0.350182032303228     
  0.262388090645178      -0.294669140414102      -0.418293747873816     
  0.292539356879191       -1.18903293643859       0.621853535251092     
  0.511134228586656      -0.127395745051607      -0.108105589408418     
 -0.358905816325486      -0.283581079707533      -0.598247393214673     
  0.168858771284307       0.344453291699664      -0.264885936852017     
 -0.143825684903966       0.262152459342578       0.177430195478273     
  0.469376118134460       0.172633031254480      -0.690994234071572     
 -0.394673298944082       0.481748979096530       0.229338649104226     
 -0.431665114998195       0.144456654519442      -0.458015784996430     
 -0.270548319099011      -0.836308491945417      -0.667046724854756     
  6.578636729621157E-002  0.316783159271293       0.229060686068153     
  3.302318316612718E-002 -0.686809611045993       9.445066588172901E-002
 -0.215460187458731       0.552514339133297        1.81950431960767     
  0.333337535748763       2.139882897901960E-002  0.216890649601929     
  0.237018785984481       0.516277963152662       0.397197318382358     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.68420611893767       -10.4866461691982        15.5132503707353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.26865001098555        6.94701644000959        7.48561523947996     
**************************************************
     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
--------------------------------------------------
  2.355219388318599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02388870385113       0.464284611915612      -0.124636803358660     
  3.031484759072148E-002   8.12215425470091      -1.680441088238685E-002
 -2.299707424518979E-002 -2.374835363497127E-002   7.70900725524908     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.463761257229282E-002   1.40159470147786        2.46406988051595     
   4.26138966114957        1.42370799885258        2.28684787350899     
  0.167235873352522        5.33395607221446        2.41678613715210     
   7.72641474358978        1.38023746254729        6.13338790635965     
   4.09182064724477        5.63085549170709        2.33841817166057     
   3.64483944145013        1.08895606494093        6.20211459804733     
   7.65434379100173        5.47300281779155        6.12354873200288     
   3.57591672084736        5.07074211583613        6.28131933472499     
   1.90802325083523        3.29257854476442        4.38456830954281     
   5.76211129906889        3.48786565270773        4.28568481705912     
   1.95265226300284        7.29656446922266        4.25470406376104     
   5.85729866006886        7.64091939472534        4.23996976362147     
   1.83242009713182        3.16410819303103       0.521885612625474     
   5.89673238073054        3.48026764905090       0.385186490076372     
   1.90892422967493        7.29544392018025       0.382399809188987     
   5.92221994092650        7.43951202734648       0.303286495537099     
   2.09247366830564        2.80204329621178        2.41438379676864     
   1.43933131937154        1.26200797940414        4.59075958408925     
  0.110092408336572        3.64890783162690        3.99981970769404     
   5.50110637890870        3.66311265874375        2.31503527967160     
   6.24346641539126        1.66816680741617        3.99415537407837     
   3.80207717322454        3.07996677856351        4.64174375338444     
   1.67251530185998        7.58953556197923        2.37496445297305     
   2.39028075934225        5.39767631968759        3.96205459945221     
   7.82432138552813        7.48177576675451        4.48506878404001     
   6.04303006324866        7.08438435963283        2.28430754687860     
   5.43536989869943        5.46117994735617        4.68533016172165     
   4.00520368441301        7.94766282021367        4.04802621784955     
   1.61460463665961        3.54158139378044        6.24729950511929     
   1.62276422702207        1.03827948656026       3.012340679074263E-002
   7.90153900166332        3.86723429684983       0.755225536047674     
   6.37927896756364        3.25680868886520        6.10341402079634     
   6.15100811506897        1.57151326305258       0.663785169125603     
   3.82879404899928        3.01812871315576       6.431844607241363E-002
   2.14314610047387        7.00133580516248        6.16904709217154     
   2.27331368511084        5.45199440110409       0.738052809204684     
   7.88355732079880        7.13986560985036       5.164774890699848E-002
   5.78326338003731        8.03109132512067        6.07054054284939     
   5.63395030629760        5.37662323183452       0.126285905898313     
   3.96184482763351        7.86026140716817       0.522371784274965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.454837570382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.537436073411014      -4.955156257457120E-002  0.393695005182653     
 -0.979048090793227       0.828599826961715      -0.198716436044383     
 -5.970748862544643E-002  0.613181308111880      -0.244656968777221     
  0.317822407698435      -0.559265252589860      -0.303406594731895     
  0.261990780927728      -0.156374588870189       0.166874964212314     
 -0.390036561185468       0.587018954937947      -4.804962589890111E-003
 -0.439957983135110      -0.283150292382251      -0.602016923563188     
  0.967893928150769      -2.614986491679757E-002 -0.283887930789594     
  0.201147825634782      -0.882923806678425       -1.27039741396974     
  0.431687442743036       0.884868867166837       0.114999830509655     
 -0.685014880626118       0.828023291869803       0.217312970978015     
   1.49099994510274      -0.952071192916420      -0.259553663317129     
  0.670671730937590       4.838412134522527E-002 -0.528265589400458     
 -0.107934296428616      -0.141813480916902      -0.271606374628488     
 -5.264076712578333E-002  0.324149214561699       0.421028942782557     
 -2.535904038899239E-002  0.631458593076637      -6.897519630796177E-002
  0.494386350602395       0.125877109168514      -0.454765593821941     
  0.439966576499403      -0.996627959634080       0.113684681136300     
 -0.967653743705734       6.186853988191063E-002  0.120583175896602     
 -0.171120982101143       0.180595827371756       0.433614719614581     
 -7.165703395544987E-002 -0.309863053944477      -0.767877315362378     
 -0.290453725596224      -0.377903316267837       0.157610880693433     
 -0.403086005991127      -9.027033558578965E-002 -0.548918585255227     
 -0.693049213602150       7.567430319920905E-002  0.166732285940532     
 -0.290084127214370      -0.813356295492343      -0.438890835805689     
  0.141964088721262       0.627245701874767       0.299773665435734     
  0.440153250287957      -0.637925606938575      -0.482869410895579     
 -0.342988891190753      -0.191922911522164      -0.395417620460547     
 -0.402035156295927       0.482055090604662       0.863080147053903     
 -0.471010655970794       0.278112513542559       0.569894610528546     
  0.888760845956840      -1.472513269069364E-002 -0.244114104040360     
 -0.384893097263873       0.656210089257897       0.659058187329214     
  0.543930294253237      -0.170544392190199       0.226701744085223     
 -0.351841260813031       0.141043918464661       0.441797125275447     
  0.264149390163170       8.710984369109827E-002  6.042497639933886E-002
 -8.277473502204172E-002 -0.463156902207815       0.127968827157890     
 -0.487619863959991       0.741300902382295       0.513786437192226     
 -0.344541728915755      -0.355940596302261        1.32843987204791     
 -0.428823305674183       8.792887219121177E-003 -0.377340234201402     
  0.800890204489706      -0.774305558372642       0.326569555494878     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.05233648072007       -8.46162613651172        11.0772683630247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5477170784661        3.76404398146376        12.2372196171757     
**************************************************
     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
--------------------------------------------------
  2.355219388318599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01894552197745       0.468041575748326      -0.126897030023518     
  3.030874767077362E-002   8.12236669542745      -1.448533334880653E-002
 -2.301366631769810E-002 -2.376548774521984E-002   7.71456919786777     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.307104036378464E-002   1.40762951188341        2.45944595772196     
   4.25872607066927        1.43869833931497        2.30027453911624     
  0.174285380353723        5.32142770288466        2.41485801664101     
   7.71253977538516        1.38599981747296        6.12707990818231     
   4.08750121295729        5.63249704230458        2.34039577368778     
   3.64365391458012        1.10255915186260        6.19733345442257     
   7.64877485724035        5.47003631627595        6.12410715922335     
   3.58065047726095        5.07533565772096        6.28747176848668     
   1.92227479972941        3.28890159314341        4.37173230053106     
   5.76411940666502        3.48763635723921        4.29519718654181     
   1.95721077015936        7.31026848726769        4.27111934700442     
   5.87700201962457        7.65412601890481        4.23270083128077     
   1.82038187872148        3.16377140419120       0.502707015649993     
   5.89154853915501        3.48981511553212       0.389849428781628     
   1.89473240301209        7.30369346277880       0.404462765581316     
   5.91079240832495        7.42821732793080       0.328673893800439     
   2.08546428364030        2.78112108569657        2.40833271867847     
   1.48456622859609        1.25803762280237        4.59324694669616     
  0.132159992333854        3.66787692481892        4.01788767075728     
   5.48632012065413        3.67878561667808        2.32772950843376     
   6.25465769075589        1.68432270693063        4.00702530904195     
   3.81669047115175        3.06389617739396        4.65724767161582     
   1.65531705893954        7.61506482295110        2.40183056582527     
   2.38430249702437        5.40674276032414        3.97374965619252     
   7.79642033745047        7.47976063669132        4.51737589755201     
   6.06832103635269        7.06292906173949        2.30865553599208     
   5.42160501675086        5.49218381716665        4.70156518263117     
   3.98971244267372        7.92105311081184        4.01376685242651     
   1.61776289697730        3.53436209086734        6.28481401060620     
   1.63796046047445        1.05000542783414       2.753317526079972E-002
   7.90216199604066        3.88402465450972       0.773265330063381     
   6.36718179372178        3.25896222323078        6.15540427826460     
   6.15632959246468        1.59497418889900       0.658540266028557     
   3.84624469213317        3.03003816856843       5.716183217235425E-002
   2.10506221741124        7.01440635175775        6.18895120551872     
   2.28929795811133        5.44798670195139       0.723929725478051     
   7.88583120864671        7.16132077418535       6.010423181655280E-002
   5.79582049150473        8.03439310482875        6.06486062550102     
   5.61345713393948        5.35142359502397       0.157779780078914     
   3.96364842148055        7.88401724089063       0.527616277763053     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.408988786650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.620051011693327      -0.110126387418050       0.322705950642212     
  -1.07626092200375       0.738586577361380      -0.356127623924379     
  8.815132295728344E-003  0.789203041754052      -0.213712795677785     
  0.568809224165895      -0.674705990388370      -8.495349601261960E-002
  0.233012429150256      -1.503842241318149E-002  0.295592129774696     
 -0.340969470438310       0.389375377899677       0.103045423759494     
 -0.368146964068789      -5.199493107483917E-002 -0.470415347485788     
  0.777783408653508       8.017667748686469E-002 -0.233693891333818     
  0.226763888772840      -0.757159335819857      -0.764191786417001     
  0.365446108510049        1.19359750622748       0.311945613218233     
 -0.692967544382507       0.770147613903907       0.228360020547429     
  0.952733898308538       -1.11527211065564      -0.106277632269515     
  0.939843586471278      -3.971020121787364E-002 -0.262606086956547     
 -0.162334024692751      -0.391409476627044      -0.131058950004537     
  7.884883473632216E-002  0.338155719025012       0.140811923661298     
  0.160791660039784       0.781517286865304      -0.347000120243646     
  0.556490612386999       0.250981147652422      -0.505276908215996     
  0.183866776024057       -1.02343385637098       0.194862297993052     
  -1.13209747084016      -0.108535411884282       0.181597328334349     
 -4.496059597391559E-002  4.184128983479778E-002  0.458469125513754     
 -7.454610188827952E-002 -0.422595641886695      -0.793817847474420     
 -0.389607954774143      -0.258721498993142       1.300905007583831E-002
 -0.412913605244522      -0.252302430561157      -0.749540545727378     
 -0.650557392167000       2.726655613703528E-002  0.128822708120980     
  2.997237027903744E-002 -0.748855760672856      -0.569497178974780     
  6.719946084642417E-002  0.719127421322243       0.133451437735792     
  0.565697640361950      -0.943226341338685      -0.461170390450106     
  7.656773510157872E-002 -4.506913092549541E-002 -0.209009836432999     
 -0.411958352856276       0.486772407650079       0.269021614854567     
 -0.620188490168159       0.242754652325744       0.617937466872804     
  0.742330282796740      -3.203477831724915E-002 -0.302143549571708     
 -0.377698067535569       0.758584503023443       0.111711716745619     
  0.558440738590997      -0.302584170383739       0.380004373718390     
 -0.459755124814907       0.102450896878241       0.469565867879687     
  0.449002449683420      -2.279886895092326E-002 -9.430326732569470E-003
 -0.190793370998461      -0.269207559463203       0.313875194367201     
 -0.578629166595109       0.565147747528674       0.516370810565831     
 -0.597985561223969      -0.303229969049709        1.42616083610789     
 -0.374149651685635       0.476213896833017      -0.517515837287475     
  0.771120388846909      -0.881481405367352       0.413046066264526     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.33856792863666       -5.53392447533705        9.82236478762968     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.5458920876515        2.02677778765843        11.3923719240364     
**************************************************
     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
--------------------------------------------------
  2.355219388318599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01426182216551       0.470882219964342      -0.128278372268320     
  3.029884618194796E-002   8.12376663915166      -9.397954387485214E-003
 -2.303160793703381E-002 -2.378401548995074E-002   7.72058353135404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.359336135753910E-002   1.41325683909876        2.45627451153600     
   4.25386263774800        1.45480172687168        2.31397150420934     
  0.181349910427654        5.31074440579031        2.41462504123031     
   7.70020541618001        1.39078726812806        6.12185961964419     
   4.08387153973632        5.63388336870333        2.34556016626055     
   3.64218409832670        1.11740663698355        6.19395750911336     
   7.64341019240524        5.46641902681931        6.12800909234547     
   3.58626421095328        5.07984399975588        6.29545065059386     
   1.93731040308220        3.28122984583228        4.35730071742247     
   5.76867326466123        3.49492083947354        4.30673846917719     
   1.95898109775383        7.32647287190438        4.29195087944536     
   5.90065942279542        7.66264626960649        4.22872399845600     
   1.81264656699203        3.16435170700562       0.482670204301791     
   5.88647146527158        3.49755583511782       0.395775281623061     
   1.88030213351257        7.31350894512375       0.429080717253586     
   5.90004116816934        7.41972956264413       0.356647965292116     
   2.08639504795147        2.76084688772277        2.40028347868889     
   1.53340463771475        1.24155446195931        4.59839144920987     
  0.132150978494481        3.68504128917417        4.04143885770193     
   5.47393353269984        3.69116837846329        2.34988817490913     
   6.26783008083858        1.69339881060400        4.01291343341669     
   3.82302461654480        3.04340033542044        4.67436803721509     
   1.63036540167249        7.63692377000732        2.42121460219791     
   2.36710297833518        5.41173149657615        3.98947148647082     
   7.77086530693179        7.46403274431786        4.54657911461904     
   6.09054309554465        7.05199125562370        2.34017440880139     
   5.41636420282170        5.51117472417899        4.71358305952954     
   3.97485738423363        7.89292182816415        3.98029307451239     
   1.61545941197296        3.53745195429839        6.32823103488858     
   1.64612171537739        1.06410787337566       3.272946453740545E-002
   7.91238254431585        3.90372375164231       0.787876398098004     
   6.34998646121294        3.27394149341066        6.21121663165706     
   6.17032930986747        1.61533742073700       0.661343835940568     
   3.85812390911702        3.04369610958320       5.807229695805199E-002
   2.07454172409890        7.02594894858776        6.21019879164980     
   2.30223972823452        5.43836369896514       0.717542576959220     
   7.88030058793710        7.18956448488609       7.739610615494098E-002
   5.80195409367262        8.03571515581582        6.08101735165894     
   5.58708318132455        5.33337673038000       0.182602698309386     
   3.97969144888308        7.89621423209903       0.542371942554504     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.418541503641     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.645159545133343      -0.146286975597645       0.201311578072328     
  -1.09919755414301       0.593841144456486      -0.482573753965112     
  6.994778854333014E-002  0.934561334305328      -0.165274233768488     
  0.678112877409215      -0.735965353090619       0.148126587418807     
  0.164827512477924       0.135251443798956       0.398771119822354     
 -0.266204751709322       0.118966763343321       0.290611833373908     
 -0.294260443853424       0.192139853498799      -0.304758316401158     
  0.593882954237554       0.186303960871552      -0.163659397753522     
 -5.487041718968834E-003 -0.525176167335343      -0.371173891508637     
  0.337774925559005        1.29480398454317       0.424496262120451     
 -0.657829294066271       0.612287984327564       0.128027633583633     
  0.300019154980831       -1.17270883096028       0.161167874672554     
   1.16264184440621      -0.114549128314499       0.157473108741262     
 -0.188645126308835      -0.581810134714821       0.104330809040302     
  0.201288896227862       0.269350773832021      -8.649186262307965E-002
  0.358923783039899       0.897557487327521      -0.523568481714732     
  0.551664593417444       0.373170693328000      -0.469056394127322     
 -8.605227456342224E-002 -0.920476702071727       0.289980987949206     
 -0.970868096465558      -0.372526752241588       0.233167775209650     
  5.492154541782030E-002 -4.611223360575041E-002  0.393242059880988     
 -0.109419730475707      -0.436650701342239      -0.682183634113742     
 -0.378300620877400      -0.100142333418111      -0.128097012371587     
 -0.375427935928112      -0.398532891572695      -0.769342125707995     
 -0.548926570609315      -3.810627983465394E-003  7.904908514520079E-002
  0.354891063356250      -0.618469215016223      -0.607932524537213     
  1.414293857376706E-002  0.718361314329348      -0.118265818763672     
  0.595962793092200       -1.13207865434665      -0.420487386959098     
  0.499472940993017       9.769967760837524E-002 -1.881455205576959E-002
 -0.391131063490603       0.434622774966627      -0.417367029123921     
 -0.687714310250280       0.191347668430418       0.584586049500913     
  0.517822727850360      -5.924173957711972E-002 -0.340027702490178     
 -0.285120343241373       0.654011451542747      -0.476688721758334     
  0.531946961664769      -0.379934131156502       0.466469694623176     
 -0.534455280153478       9.003521408655747E-003  0.435970755960406     
  0.586901999309019      -7.784549684476311E-002 -4.193443704523745E-002
 -0.286020519859715      -3.092162343513938E-002  0.450456954603273     
 -0.649859172367537       0.357012266267809       0.459386920218065     
 -0.754180489681790      -0.244047096200761        1.22000412290723     
 -0.299406729211654       0.892035072676080      -0.565637670375831     
  0.619451785563196      -0.877508424248890       0.448947002323389     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.50221504476442       -5.30623731816617        7.77255903923247     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2262284976792       0.161249111142344        10.7417427841844     
**************************************************
     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
--------------------------------------------------
  2.355219388318599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01608970698499       0.418115876053922       2.305766611318838E-002
  3.012630330266568E-002   8.15514973662124       8.801651524228829E-002
 -2.331617460318615E-002 -2.407787851715244E-002   7.81597507884953     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.925171102446734E-002   1.44444644642922        2.42425014802287     
   4.19168183674542        1.60168084575772        2.51839622027621     
  0.264855034672737        5.35521026289139        2.47420647089965     
   7.69029199404934        1.22834942251110        6.33701157682007     
   4.10823128265162        5.72508694606494        2.59983673777599     
   3.64457192966910        1.16643622356503        6.36605989653568     
   7.65336562668494        5.39550988083358        6.45973828895582     
   3.72800983445360        5.17829360579242        6.45635198992458     
   1.88345219968998        3.24288688938644        4.44986495098983     
   6.00112733129063        3.38135492970077        4.43410671304547     
   1.92775684690837        7.26212876499002        4.50082115977120     
   5.93659789257769        7.45986087834747        4.56082899762851     
   1.88767313295229        3.30539283208206       0.464939066821392     
   5.90361891431250        3.51137280359573       0.591524927109764     
   1.89236795874214        7.34666609882262       0.640917466250866     
   5.90706316183281        7.63915978248856       0.643321486398177     
   2.08696173563636        3.07752625109148        2.45483717638410     
   1.51694685549269       0.966492724323202        4.72606825907105     
  2.751905019075248E-002   3.33285989066147        3.94242390468296     
   5.65364463816965        3.78271457955144        2.53821276843789     
   6.24246721121743        1.42252429885063        4.20928871322530     
   3.79718867662371        3.12089941780739        4.60728269112131     
   1.45855892438241        7.61529501722337        2.56928034320768     
   2.27901325184973        5.42904078360046        4.13581296164369     
   7.83051780484067        7.25836732807981        4.95931978846843     
   6.26606656720215        7.14891096686964        2.57777594415495     
   5.64348447800430        5.43534341902941        4.82746916606405     
   3.98158279095555        7.83393244535008        4.32989905069259     
   1.78749637070923        3.64087935430666        6.33518112483655     
   1.48258315014983        1.04625602416571       0.236190004547435     
  2.481609928497619E-002   3.59348437944846       0.716915468981982     
   6.24660797300857        3.17476593853162        6.46567263856724     
   6.08845222441293        1.56873045376484       0.907074430815076     
   3.78447149872898        2.90896772864242       0.226391729455392     
   2.52094229422944        7.18120976730549        6.55372122071102     
   2.24676067808040        5.50337535294679       0.922897547863613     
   7.89924526503435        7.21135372342569        7.86774858389819     
   5.64965893131713        7.88145031149392        6.60748415730611     
   5.58577456451083        5.37103418367420       0.280317128166212     
   3.96372618552457        7.84512437352926        1.18295961085653     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.416270719666     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.292235891793681E-002 -0.419089189791650      -8.184875404455995E-002
 -0.508042575579183      -9.976459240516039E-002 -3.359479659362031E-002
 -0.542070112188776      -9.176982856288021E-002 -7.542546864475674E-003
  0.154772188441917      -0.476881735034604       0.410150614027006     
  0.565628937020002      -0.108063061440309      -0.334185973492306     
 -1.390395099888838E-002 -0.210471633241704       3.140191686930081E-002
 -0.464658754962923      -0.175964640473690       5.321163675971016E-003
  0.675483893533119      -0.176934845798215      -0.152277108413260     
  0.795601846474709      -4.467045038420822E-002  -1.07989422870305     
 -0.646332941798402       0.874581210478937       0.786001838037054     
 -0.145078032482982        1.21964222612527       0.385536849134888     
 -0.174102069494051       0.516163138792472       8.317034457279496E-002
  0.709772146935291      -0.467231138240697       0.520675458400938     
 -9.581408007701181E-002 -0.318344235966847      -0.285254200745423     
  0.358769691692695       0.608266693459662      -0.486449612959914     
  0.363514163557545      -0.757465467596969       0.733227732946276     
  0.367961560171122      -0.637978421439543      -0.149646465252984     
  0.102122518826264       0.616559290888131       0.115627152133052     
 -0.371136614120457       0.578869075372428        1.11500772719654     
 -0.231331067016439      -0.405584732226562      -0.313880529254972     
 -7.193909302411318E-002  0.546268180924819      -0.328462651004039     
  0.136631918634260      -0.603252563875140       0.530481207350916     
 -8.610298145840842E-002 -0.578487946403764      -5.799654824508430E-002
 -0.331274574863928       0.240566056347982       0.274051726610669     
  0.209848027066363      -5.366345719824040E-002 -0.531202757404065     
 -0.152436428071925       3.016106026649257E-002 -0.360918326207770     
 -0.125153901054251      -0.437883696597153       6.328942721591156E-002
  0.686495589560338      -0.404337649716521      -0.700965976095263     
 -0.757152482692951      -7.137884667103402E-003  0.423120605077486     
 -0.144663247631916       0.484135060743270      -0.138199903107918     
 -6.749699445143684E-002 -0.145612686740171       0.266567785207037     
  8.869556003904337E-002  0.123680341443033      -0.704501483615349     
  0.911170137453492       0.204469010870526       0.247928107142363     
 -0.244488403729712       0.641138038283178       0.223904089587724     
 -0.547586103802206      -0.382071457692220      -0.293150486623829     
  0.327640246470448      -0.418307426232510      -2.115621473447708E-003
 -0.502766803294368       0.634188729427500        1.36019104127324     
 -0.394900706502834       0.329982269426051      -0.830839041844839     
 -0.327795450356553       0.107469545377731      -9.527528510779106E-002
  0.527336220102942      -0.351229178929891      -0.607273298585853     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.3761581853016       -30.5494237198767       -27.7729395938033     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.47667833392651       -2.70381081641715        1.87872747892188     
**************************************************
     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
--------------------------------------------------
  2.355219388318599E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01689765184148       0.415679907717893       3.629433014971244E-002
  3.009866839524298E-002   8.15335894112905       9.507047943020211E-002
 -2.331679839623151E-002 -2.407852268857591E-002   7.81618418480324     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.100377918643632        1.44003279408365        2.42256061251057     
   4.19192074146780        1.60212196682660        2.53473930974895     
  0.266005462667380        5.36086093465249        2.47744503351824     
   7.69160054390423        1.21236730185255        6.36056466090140     
   4.11054205715586        5.73522293531565        2.61814787364017     
   3.64620858739965        1.16094920256446        6.37507316202303     
   7.65708031929429        5.39188076377011        6.48646134984968     
   3.74096568810396        5.17928772107653        6.45824062998482     
   1.90126055462699        3.24177086553143        4.47616397518231     
   5.99335393356293        3.35701620727597        4.43085710912867     
   1.93254913381038        7.27119408513908        4.51534974178442     
   5.91597562816640        7.45493992640432        4.58877961602924     
   1.88099194118023        3.31340496145276       0.473929738039588     
   5.91706095571862        3.49708635375709       0.576593329434909     
   1.90984564519853        7.33566387400117       0.645636057413685     
   5.90701876252001        7.65030911110727       0.657411605042552     
   2.07244365798663        3.07369054210328        2.44363365900546     
   1.49776471231862       0.933473191569236        4.71565212255853     
  8.767764249069944E-003   3.37089822097114        3.94295501199281     
   5.66508410939460        3.78781350468765        2.53687792356455     
   6.23931684417549        1.37561427167771        4.20173047934226     
   3.78685201024188        3.12009010910620        4.61365097191140     
   1.46298344762363        7.61817669574561        2.56469302944570     
   2.28953608344134        5.43729481349792        4.15385941814738     
   7.84146997254564        7.26325145664950        4.98175503112443     
   6.25394802994767        7.14020659678836        2.58347194745553     
   5.65386985472637        5.38383096884290        4.83446429617308     
   3.96653016513396        7.83552247313762        4.33753599899246     
   1.78208561476641        3.64492387070207        6.36333670304901     
   1.50115182860545        1.05800284403983       0.244216649693870     
   8.02300009352330        4.02375371191238       0.762179582984999     
   6.24823569854737        3.19068343556178        6.46356212083172     
   6.08395534083989        1.55292829315357       0.930221104853174     
   3.76664983794177        2.92883547649662       0.249932368393631     
   2.52804638075659        7.18556710680275        6.55108236352845     
   2.29188017759811        5.48501541964658       0.894828471226544     
   7.88971160144854        7.21484972467829        7.88168918409812     
   5.64801188144772        7.87571502157936        6.63455116256119     
   5.60801674646943        5.40507960826317       0.277245705115614     
   3.97972882953117        7.85971175641402        1.18014933786160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.351910459925     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.025076267687619E-002 -0.247176551063092       1.683501644078086E-002
 -0.589717443725519      -3.749000188097973E-002 -0.250705538672777     
 -0.614367636704801      -0.161680526780146       7.498944055463777E-002
  0.218113990038330      -0.468131439733986       0.276578924138119     
  0.669901637764686      -0.260277227275877      -0.508174055721480     
 -8.180592277015503E-002 -0.104430598911264       0.274372524230915     
 -0.502492853128012      -0.161979026340604      -0.217678014846685     
  0.658101213434323      -0.214728931980917       2.010029670567186E-002
  1.055669254222765E-002  0.136631780135441       -1.37916320438670     
 -0.405427526658096        1.11065432210261       0.786180262006924     
 -0.275286176469811       0.816459621167807       0.262463235225761     
  0.257884938741822       0.355062299875523      -5.667360525149318E-002
  0.735373938792525      -0.487868440469730       0.590847709201434     
 -0.303447693067677       0.173555856473590       4.439827964103096E-002
  0.311803362697971       0.762771305736995      -0.550499112219724     
  0.367701850235841       -1.04711488436304       0.894023093575299     
  0.380859884978615      -0.632008765297932       0.178864801487822     
  0.103382068486777        1.11685002910801       0.235077869061045     
  4.174643607199971E-002  0.243715967992835        1.17728618345636     
 -0.340262236557055      -0.552750965722200      -0.270743970752931     
 -0.120675757950463       0.887479088063136      -0.192263677114549     
  0.366115300331413      -0.705980876103070       0.563508272538712     
 -7.914171029353819E-003 -0.706396844142491      -2.288723923349916E-002
 -0.300309758091686       0.184638661969321       0.229437616826495     
  6.371736238899023E-002 -0.109319706193436      -0.530096863341670     
 -0.125301009441477       3.396259241209462E-002 -0.361589372451258     
 -0.247274649271509       9.449961922743078E-003  3.000310346642062E-002
  0.678547021711112      -0.421542257538704      -0.627588325258873     
 -0.675386468636562      -8.370134302798676E-002  0.110010891927655     
 -0.233292760184393       0.293290698099873      -0.232722561110819     
  0.116002186998995      -0.225931873054470       0.222918959402489     
  7.527432922160143E-002 -0.210520401260102      -0.669490741822040     
  0.944623223298642       0.247085672165164       4.353202546814598E-002
  2.982531987300874E-002  0.443841131296267       2.923941729264631E-002
 -0.550781391109193      -0.342133629523912      -0.190135297114695     
  9.846738318428887E-002 -0.169464612169230       0.156533378438385     
 -0.351022554477615       0.721091718862768        1.42587570310812     
 -0.468080961980866       0.428752921068469      -0.928034852449728     
 -0.360274232644763      -0.234454592674908      -7.065092167867482E-002
  0.420199216536140      -0.370843186395170      -0.560453767516942     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.1345297958983       -32.4505819693790       -26.5481151491633     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.50269960137153       -2.94810869456688       0.120476170117981     
**************************************************
     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
--------------------------------------------------
  2.351676701211989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08122661143989       0.343907291500353       9.868726341284889E-002
  3.004667147914379E-002   8.03367330035835      -3.750766989497646E-002
 -2.301346028943536E-002 -2.376527498785254E-002   7.71450013400270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133526915856396        1.39766618875198        2.44751936490391     
   4.12867233091663        1.52670659773820        2.50067424935779     
  0.174344211390575        5.38131591709397        2.43668177875238     
   7.88901924938579        1.12565834285922        6.41496374105944     
   4.17438439188199        5.56847538698614        2.38722778454508     
   3.65271850661011        1.10093700478216        6.34189151746777     
   7.79319496342689        5.18843172505356        6.30782296049126     
   3.73897851323155        5.01186013066414        6.26511068116182     
   1.99243436199330        3.21434019076119        4.35969412142890     
   6.01249839191831        3.40340929416302        4.39487705428174     
   2.08397559494110        7.28310440602923        4.42105937376708     
   6.03840771267968        7.55869969134622        4.34548009751867     
   1.89551688194769        3.24757800039425       0.572300143892659     
   6.07831729882392        3.40849674910597       0.629659064068574     
   1.95123766250417        7.19005520927080       0.475447630648717     
   6.01975179628795        7.37076165197999       0.482306343116652     
   2.21257754749983        2.94388838861731        2.52015977736926     
   1.64043877691391        1.05489129308934        4.78590808818089     
  8.445336558527977E-002   3.35041969111208        4.03461940885636     
   5.85757919860344        3.41410059441669        2.48641178781805     
   6.29941468561770        1.46545858421841        4.27564557715339     
   3.86679411229669        3.07880637864882        4.78331213287951     
   1.65632765020491        7.51903248356021        2.45976891142929     
   2.24798053188886        5.31063589902980        3.99938556900221     
   7.95955539865561        7.09802661695365        4.64260450613063     
   6.40855859525621        7.18682444424058        2.52363287788472     
   5.75321717832178        5.28548774501538        4.49195954091765     
   4.09552775618921        7.73916035374744        4.13166706900949     
   1.71578612166995        3.64543783982059        6.28022410719203     
   1.55706333523601        1.01090420157278       0.230226793280817     
   8.06338075150834        3.86168026321362       0.847175842489984     
   6.45295087308997        3.19922969206458        6.45691965577996     
   6.37881234885377        1.54155791752764       0.882282084374894     
   3.85931401503825        2.96027745060927       0.402822325641686     
   2.51166490655225        6.98255707379017        6.37635321674670     
   2.27663028480023        5.35805517291355       0.857958382644766     
   8.01361689168182        7.17096276460911       0.143166041528907     
   5.77859045703566        7.87429801357957        6.30947787504592     
   5.56696558700354        5.32030789762603       0.340850603857806     
   4.15126689528617        7.64717485721752       0.884161569985067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.392034865130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.994342838876199      -0.379714390117744       3.002725264450977E-002
  0.977342673904796      -0.369798436008274      -0.546961935550977     
  0.268076303382541      -3.535233229903408E-002  0.502666197923501     
  -1.29254700645030       0.520071479040350      -4.281847302023318E-002
  0.188051391771296       8.603436833135510E-002  0.403004126860171     
   1.01188110047908       0.436456366147773       0.701278926747519     
 -0.396899572897411       0.651750119885137      -0.183226757866862     
   1.08158386219799      -0.151275688607379       0.466605770178438     
 -0.884728867961443       0.590651877496184       0.705278936581521     
  0.382916486793640      -0.564443356162330       0.729264534715476     
 -0.858881437432275       -1.57763979839384       -1.17332678168663     
  0.371124245712586       -1.15440525722707       0.842664764892212     
  0.764162832404662       0.167621706605147      -0.417342403811803     
 -0.389075273409665      -0.502242954734160      -0.742193553827025     
  0.105593929108969       0.361262067448882        1.12183132595344     
  0.371759153474016       0.719442404366074       0.456411663103354     
 -8.530487555078253E-002 -0.618758582397372      -0.592603203321880     
  0.380532023945274       0.619893422527012      -0.143910809327347     
  4.498317216395931E-002  0.345197663229473       0.114482984845664     
  -1.05888516822796       0.916397582397451       0.296710051794482     
  0.229132161298950       0.592075353270944      -0.565968617583863     
  0.298370099873119      -0.662365830153718      -0.407689680076324     
  1.843918843293359E-002  1.917435222100423E-002 -0.428491133896060     
  0.520160529845631       0.756134307808209       0.469037299991725     
 -0.113295168343103       0.363624760450972       0.740521491272941     
 -0.629261785888888      -5.573265619738539E-002  -1.03394794648121     
 -0.485906222279262       0.237639234871732       0.665704082172422     
  0.141636228361652      -0.157925932378872      -0.385806118287290     
  0.219895829781276      -0.409201641112661       0.151721182174869     
  0.470985423124470       0.833190565310056       0.121772864895348     
  0.674462336284642       6.680210215128017E-002  0.398826015111873     
 -0.382143217954063       0.164278560491405      -0.779050757725134     
  0.272060359749373      -0.524830621081035      -9.958776205867784E-002
 -0.162953512870986      -5.468354874617469E-002 -0.574594230952708     
 -0.438958537535297       6.694811570752494E-002 -0.826533256358104     
  0.124438612442609      -0.219399956770853      -0.128231207761805     
 -0.740567613102993      -0.482911816711616       0.297475601593010     
 -0.196425352686631      -0.505947498080914      -9.280193873681861E-002
  0.248324801918713      -0.289930726499173      -0.176045098854052     
 -7.965462043864877E-002  0.212836814109200       0.120223237023473     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.48117477626523        12.5891669626225        11.3050484482521     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.71927730947719        6.58130693019484       -6.54638540479713     
**************************************************
     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
--------------------------------------------------
  2.351676701211989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08614546661081       0.337384859482032       8.941881753650510E-002
  3.005056842592723E-002   8.02693488691799      -4.726844172493333E-002
 -2.300489851279057E-002 -2.375643351100425E-002   7.71163008203132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.129661379153226        1.39949096691566        2.45030215239980     
   4.13637421339767        1.51649296370738        2.48721795108665     
  0.171595141635647        5.38123211152541        2.42798534080359     
   7.89392260293651        1.14012786705844        6.39975516545840     
   4.18344360653486        5.55365239646082        2.37306529280164     
   3.66140496223431        1.09556073919116        6.32620372797806     
   7.79475489152986        5.17700838811953        6.28513011573099     
   3.73837267893109        5.00561202485014        6.25850852460600     
   2.01012607674455        3.20512403517677        4.35276086491305     
   6.01818544264717        3.38862701702389        4.39379635191816     
   2.10024447124555        7.29722665772629        4.41154792729043     
   6.04387482806642        7.54373461762874        4.33742956840869     
   1.89238192532342        3.23552024866014       0.559142866126454     
   6.09263668286920        3.41030233152610       0.622289343155954     
   1.95273464318563        7.18551034308360       0.457185894741644     
   6.01470732978868        7.37332063415031       0.486557157439455     
   2.20930032970983        2.89584240357211        2.48249370909932     
   1.68986512089936        1.03954943749739        4.77411754558752     
  8.038893633851651E-002   3.33347449555556        4.04306478639523     
   5.87655136187304        3.39500244678227        2.47881168895935     
   6.31512604988113        1.44270155606422        4.27074342609978     
   3.85031124631857        3.05246548413512        4.78293623673093     
   1.64180852341519        7.49948806650649        2.47925385290387     
   2.25391304216749        5.29435696203217        4.03079064780911     
   7.98471747290381        7.09588772859849        4.67135811271671     
   6.39082056939098        7.14834513894162        2.51772690464723     
   5.76205106892539        5.24040096954354        4.46121144290874     
   4.10395186497391        7.70430582322214        4.09403787900580     
   1.70938474133802        3.63005992823093        6.27035236919134     
   1.54104903758180        1.01603977941214       0.226129306114346     
   8.07777673303907        3.87005922959748       0.863591574368115     
   6.44444910885110        3.19204331668541        6.41282841765110     
   6.38822090825993        1.57054096181486       0.866301463424702     
   3.82904993043004        2.96835387895469       0.400308460524660     
   2.52325596987270        6.98480708713650        6.32158044868646     
   2.23933583970048        5.33507144298236       0.831592761256095     
   8.01173218912513        7.16737189528600       0.123120686008420     
   5.76192776201533        7.91155741764589        6.27358533946899     
   5.57928499366949        5.30469600635084       0.322509606876576     
   4.14056773070256        7.63833137075805       0.881061345563063     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.339950331225     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.911481078280661      -0.341580158920960       5.566386271049637E-002
  0.912450150421483      -0.318184738153491      -0.460906489400309     
  0.366467806640646      -6.007812041906124E-002  0.662476080334070     
  -1.22959375307460       0.336793722569193      -0.158730610953063     
  4.757846315762518E-002  7.925048991797401E-002  0.483546147693826     
  0.994927727845580       0.552713194531150       0.790818158115759     
 -0.241892485706134       0.749751577546910      -0.152360874756276     
  0.952654338564956      -0.203651107596254       0.347170294524018     
  -1.30398281311882       0.590185767580582       0.418632763639793     
  0.440709902355175      -0.869098435171107       0.521588725430227     
 -0.894293718070656       -2.28941379489538       -1.30766889996288     
  0.376915530100903       -1.09106443086343       0.848686172917315     
  0.717049132562524       0.202166536166150      -0.384195855858823     
 -0.438752069815029      -0.381907771179078      -0.888398872649474     
 -4.129957403995417E-002  0.282500439493776       0.997384265233385     
  0.519670081277806       0.645704903879123       6.349268432661485E-002
 -0.147522326328721      -0.426988959055826      -0.171468826565435     
  4.771675964456392E-002   1.11897962900567      -2.405684763530287E-002
  0.269507394303945       0.330237960565137       4.558264218710564E-002
  -1.17193920635083       0.952555402679204       0.424338089544168     
  0.208258847977971       0.725590764146265      -0.695423827503903     
  0.645122555617444      -0.571987126913020      -0.463885206170521     
  5.397080447338443E-002  2.332148012169552E-002 -0.631483482699722     
  0.596231546216611       0.757467115675899       0.155153523492313     
 -0.392116413479348       0.318721309423230       0.512944049989766     
 -0.532158404301423       2.234741760575918E-002  -1.04486254574019     
 -0.535671697171472       0.693838330345963       0.766064469825556     
  0.215219235150558      -0.121085264012045      -0.372910102009708     
  0.200106292949975      -0.439562227840986       0.338339471113651     
  0.572121407096859       0.707455340086480       0.166560672087073     
  0.677183752435817      -2.449062989572839E-002  0.166890107650712     
 -0.378333905479713       0.197844455062016      -0.419356178629420     
  0.255005323807627      -0.971365725468176      -0.127888377940712     
 -1.728709007099960E-002 -7.775644423975087E-002 -0.629839901337746     
 -0.418671483108133       3.386126466994659E-002 -0.280024571713384     
  0.348470220197696       3.779938245259096E-002 -7.041384422163709E-002
 -0.718755585073700      -0.409873878087798       0.371760681249332     
 -6.228534176447064E-002 -0.772211976404634       0.268023608834471     
  0.159607032632448      -0.119655845257432      -0.139049182186698     
 -0.143447675153898       0.134608932720514       6.185784933260267E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.59122143834772        20.1948944773867        10.8679895392952     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.20684820313030        8.33747842961508       -6.02213437726861     
**************************************************
     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
--------------------------------------------------
  2.351676701211989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09138412891247       0.331351366538202       7.798164764448165E-002
  3.005261985951792E-002   8.02131444086418      -5.500633964880967E-002
 -2.299873870499292E-002 -2.375007247166696E-002   7.70956521053933     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.124845867157856        1.40074930353935        2.45353320265244     
   4.14521787803346        1.50594806913526        2.47223571235409     
  0.169886345991941        5.38176513573298        2.42128950238599     
   7.89673223557269        1.15667760686861        6.38286523898665     
   4.19342163761320        5.54057181326537        2.35937539082022     
   3.67234014131657        1.09114911792451        6.31131928161576     
   7.79599571288181        5.16850325478070        6.26167812821416     
   3.73875907961451        4.99940173155992        6.25366373222319     
   2.02202401376366        3.19969261368897        4.34764033954442     
   6.02605068319946        3.36991011067690        4.39454142478238     
   2.11314444116579        7.30229742484372        4.39812056322401     
   6.05132953821241        7.52550063848905        4.33266682161925     
   1.89246653093570        3.22271959795323       0.546059367801103     
   6.10332948267664        3.41091992232678       0.609899404213271     
   1.95362259895057        7.18353573278446       0.445898657086615     
   6.01202314773913        7.38006532503145       0.490433292280685     
   2.20318557072625        2.83989476557859        2.44398501731939     
   1.74199359952472        1.03607326033193        4.76197337325988     
  7.719141073151424E-002   3.32455737159395        4.05014254484654     
   5.87807884732435        3.39233902050104        2.47739522935184     
   6.33393022629898        1.43263876848237        4.25344365888513     
   3.84385132158548        3.02003664286507        4.77183370561903     
   1.63051909254116        7.48148074117111        2.49177284591870     
   2.26986935447534        5.28912714272073        4.06662140356421     
   8.00430102158946        7.09866099097361        4.70784921047211     
   6.36856497680117        7.10960483572630        2.49774383003392     
   5.76523242466276        5.20521936692952        4.43958631369099     
   4.11484196903871        7.67007254565423        4.05387227940993     
   1.70702083517899        3.60920251162379        6.26541191816360     
   1.53234954183566        1.03115676257206       0.223056796279351     
   8.10127011756382        3.87832172030266       0.883495883298673     
   6.43191190650331        3.19041348891383        6.35854989989967     
   6.40168434282403        1.58545894009800       0.847268744563822     
   3.79998504652226        2.97771584834317       0.389826545114387     
   2.52832357587089        6.98796552898572        6.26173830884467     
   2.20849996920295        5.31393543613358       0.805651261014207     
   7.99834345466732        7.15813588257576       0.104928165404952     
   5.74454158271790        7.93902219167148        6.24378131190726     
   5.59604982790677        5.28671596237245       0.303056800470143     
   4.12992920754467        7.63085485273661       0.879154855949320     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.355684218921     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.769030906070207      -0.293347678234662       3.066418492817519E-002
  0.806641346095807      -0.244334838316525      -0.336662366583865     
  0.430332352139218      -8.915079786817164E-002  0.717508420563237     
  -1.04167143847545       0.142974067313054      -0.221085892768366     
 -2.964357862153618E-002  6.212436006707015E-002  0.570063712507857     
  0.839779870254684       0.652706058028058       0.840482026170945     
 -5.602036955276828E-002  0.821357174845350      -6.652796358572353E-002
  0.798217964520299      -0.234589323296559       0.218726884657190     
  -1.49115390285775       0.492351943074113       0.144305578063180     
  0.385738998687631      -0.921995814281481       0.216851624561501     
 -0.874382485095690       -2.64338798123872       -1.39454390551952     
  0.292143826803212      -0.961731805526509       0.691380199391358     
  0.636926744807817       0.230224920072495      -0.340993298055083     
 -0.434213062704434      -0.278567702587746      -0.864789411196999     
 -0.150745427363735       0.238647440957118       0.762294881236687     
  0.606417431765962       0.532828169067551      -0.232960903431243     
 -0.188234099014484      -0.183129135072734       0.238476558062890     
 -0.303067715289419        1.42615801756068       3.847398144716076E-002
  0.435860160429546       0.335000380164539      -1.423404119491757E-002
  -1.18954910222985       0.891970812442349       0.305958589117556     
  0.187947245287112       0.596720826534010      -0.737963166535767     
  0.836574394315174      -0.401036894765875      -0.470685536153824     
  2.920558873255753E-002  1.380870162797784E-002 -0.691345356549922     
  0.572568443103374       0.603147652970046      -0.172313088883262     
 -0.576087876640472       0.275977765690699       0.218215948045710     
 -0.378649502032854       9.822878206832146E-002 -0.870601740431067     
 -0.524769589014261        1.01548434143333       0.853668723344217     
  0.269609889676447      -8.011163683979336E-002 -0.315048349812490     
  0.126110543368289      -0.404481010210491       0.461403302145241     
  0.574266016715393       0.509124339447324       0.157739873787946     
  0.482775757667989      -0.141167968227938      -6.944759658533112E-002
 -0.336783131934320       0.153504248901851       6.708047383050116E-002
  0.204476423088886       -1.16889238848348      -0.145953396743726     
  0.229653209645437      -0.116164642238586      -0.657935109792761     
 -0.345596582830901      -1.433316768268807E-002  0.340502382116732     
  0.518440010682331       0.237811296775436      -2.576609073414023E-003
 -0.606626070703275      -0.282958971486132       0.434456127034787     
  0.119181370763451      -0.970960757631358       0.530626386269570     
  6.804299435392938E-002  4.980891394274377E-002 -0.128003043175474     
 -0.157876804392777       4.463466636276430E-002 -5.513993037582771E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.379106523655308        25.0977575992633        10.7075194429736     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.66451618243218        9.67690714776068       -5.02578767267184     
**************************************************
     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
--------------------------------------------------
  2.351676701211989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17838683017549       0.102612174271173      -0.188152289106503     
  2.996669338777200E-002   8.02746587298548      -1.837769402513385E-002
 -2.298349216808908E-002 -2.373432785363239E-002   7.70445431415703     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.401272666356701E-002   1.35554464820361        2.40478607043009     
   4.34951778266135        1.31769656046918        2.27681010336736     
  0.190827475298770        5.26085347237747        2.38621378058020     
   7.96549084067151        1.12437457087366        6.06290141974697     
   4.20262786530095        5.47934699069264        2.31737509405653     
   3.86041738821474       0.999755631220189        6.13805139161158     
   7.96994422684556        5.20670403619298        6.17481406622061     
   3.87757748575408        4.97561457399646        6.24671411142726     
   1.91986149762448        3.20982348502395        4.28461456741863     
   6.04365199565714        3.23262570560875        4.18451786573726     
   1.91840174225231        7.18905671044066        4.27885954596445     
   6.03822906627411        7.22836479980124        4.14136459997562     
   2.01009176778989        3.19561365428269       0.421806359240065     
   6.08699059712084        3.17515765558300       0.356687543630052     
   2.06794778822483        7.19444384151476       0.389027459937419     
   6.11610458753697        7.16974708443865       0.339470405529493     
   2.28956265041420        2.79450816274568        2.41138206911254     
   1.49991460032457       0.964236657818241        4.68050602006337     
  0.150105469792738        3.23637292031270        3.88944321983152     
   5.68432240047122        3.57577129616308        2.27534735117703     
   6.33219688516415        1.16314871741444        3.79327069086564     
   3.78679139681103        2.97365884976684        4.72857315206651     
   1.78088224785960        7.51844149254143        2.35845687079407     
   2.25176037416447        5.29816308719071        3.88792335771253     
   7.92745232933759        6.65209775768051        4.29092035165647     
   6.22444472391123        6.89601949644608        2.22995385875537     
   5.51683968752400        5.22220682163643        4.33882418703104     
   4.17442633753766        7.58872793529076        4.04189755853475     
   1.71144976015277        3.65837741270346        6.22226115578870     
   1.68669539729017        1.02549326974912       6.216444690130491E-002
  0.133203917944037        3.48753968127626       0.756566627319306     
   6.38213831359295        3.13550690523191        6.08199730942465     
   6.38370634633668        1.24976651610875       0.677309198119631     
   3.91921778448380        2.92014029183986       0.213777654668397     
   2.26267759860189        6.83536911382659        6.22264882719571     
   2.29498377592897        5.30967576519187       0.685242767159453     
   8.05501221119944        7.01005876840015       3.432054140423713E-003
   6.07039886400466        7.70662835611463        6.15858367682997     
   5.88346445957491        5.20659286055878       8.448707707064908E-002
   4.19361033377023        7.46291546350933       0.552698469979661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.277508275351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.695718167203270      -0.457051893517328      -0.296406240395367     
 -0.769493196452528       0.188253103349082      -0.160248282957817     
  1.819484123639049E-002  0.482221198042223       4.813645215822359E-002
 -0.218734278404868      -2.449315065219560E-002  0.493312605287341     
 -0.598203018707081      -0.569201007948179       2.935824257925036E-002
 -0.341962224343668       8.196323230990978E-002  0.256441879392193     
 -0.139345682576809      -0.339730421880847      -0.276387179428198     
 -7.297677924467305E-002 -0.223642153193793      -0.627621823127729     
   1.92581913748799      -0.208256057311318       0.270557056828709     
 -0.381746187958204       0.633452154796697      -0.370848621246092     
  0.351426886569984      -0.904652769400742      -5.088816364171715E-002
  0.747618072237889      -0.617485262602167       0.678955873696352     
  0.242979985561054      -0.308003352351467       0.664924428472161     
 -4.012124694215911E-002   1.05855903803330      -0.157976834268626     
 -0.605728989285983       0.206185837936591       0.581726057985689     
  0.376813331891966       0.922695088405394      -0.492280310514811     
  0.105416538548344      -0.330009283845330      -0.478571329174366     
  0.329744967577804       0.332799420054068      -0.144207174023873     
  -1.99990800463870       0.815051264039368       0.163418728599259     
  0.306563990537617      -0.993090899625438       0.154231368294537     
  0.237647049647960        1.09638168576775       0.400170120178861     
  0.595602505063388      -0.695317732590723      -0.136808058844036     
 -0.310708058487397      -4.435552232207303E-002 -0.146353767083440     
 -2.739061030941524E-002  0.286416805123090       2.893882810187299E-002
  0.130533617519583       0.727121504592369       0.159544479100319     
  0.354446512460897      -0.162701053888711      -0.246642840446229     
  0.495380163680240      -0.141113170793853        1.00627616812028     
 -0.407631395612976       0.273003603634118      -0.120813037965185     
 -0.288613698413585      -0.308599896770204      -9.238019532591715E-002
  0.182779025199554       0.505724721086405       8.577673390566346E-003
 -0.455537229823826      -0.502422487261646       3.798673205265921E-002
  0.406892506538690      -0.647718854262074       0.184849347995060     
 -0.143172954905388       0.464380989722726       3.507618756038755E-002
  0.129764655362180      -0.187463689586708      -0.749200999553869     
  0.235437300216849       7.422605047710756E-002 -0.846002672106593     
  5.059526199004702E-002 -5.071167909061823E-002  0.357204978458606     
  7.156124041112538E-002 -0.194687665492123       0.650431061267873     
 -0.979995029976762      -0.317355095598008      -0.549664373144363     
 -0.186047488124870      -0.229902479246373      -0.259296501628066     
 -2.927890372503261E-002  0.282825067431802       1.768920067331151E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.0114848204155       -16.9891967412392        3.25901294868476     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.04794566370681        7.88389108624702        18.8740589946290     
**************************************************
     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
--------------------------------------------------
  2.351676701211989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17557142923389       9.043676659804471E-002 -0.190050935958828     
  2.993482019231727E-002   8.02606189023900      -9.412465478860904E-003
 -2.299027592338159E-002 -2.374133322388191E-002   7.70672834337485     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  9.465438683489226E-002   1.34929338805716        2.39637388908749     
   4.34738557812862        1.31412921665060        2.28665968068323     
  0.194954241569442        5.24896925981007        2.38910832583139     
   7.96070082743976        1.10731743353252        6.06422756593799     
   4.18885825500094        5.47533996312231        2.32609198945635     
   3.86296916432373       0.988174207553789        6.13592559130983     
   7.97859191450501        5.20043058150336        6.18962300998101     
   3.87401401927316        4.97401140828839        6.24584494221607     
   1.92324896899284        3.22675435948077        4.30685764947759     
   6.04272162836567        3.22995930092365        4.18651639249816     
   1.91486387213563        7.19541193131073        4.28490707929457     
   6.04270627348405        7.24432285018517        4.13260861373386     
   2.01248084123508        3.19399801948818       0.423211552786867     
   6.09053946922469        3.17377534754699       0.373257160131434     
   2.07723937672350        7.20246679309279       0.402406180687536     
   6.10101406701167        7.15795353384327       0.339223534042323     
   2.26381043093016        2.75896127984560        2.41010250828961     
   1.53672832116884       0.943269386083489        4.69080339323883     
  0.150911969167893        3.22610284132803        3.88348825076361     
   5.67680714573580        3.55134469361535        2.26176070031883     
   6.35056233607161        1.12217846363273        3.78850275888700     
   3.75994377914964        2.98047879403643        4.73455388380925     
   1.75839548571278        7.51727324420184        2.35026700743729     
   2.20954400196630        5.26117155258099        3.89651975241420     
   7.89559485236437        6.66418647944527        4.30030897541615     
   6.21856152831844        6.88234284873900        2.22020925762332     
   5.50944127874187        5.22917697477502        4.35191045419862     
   4.18618541632386        7.61285326603757        4.03359822210930     
   1.69754744397811        3.67872459140752        6.20324102046221     
   1.69681909373462        1.03742933641036       3.746025597462524E-002
  0.144176617664316        3.49298216383984       0.761088067289134     
   6.40357961909994        3.13556612910853        6.09198547216475     
   6.39007274275836        1.24359464539612       0.661652082578411     
   3.90328053284977        2.89575379998172       0.206108707664000     
   2.25338699715047        6.84431144886056        6.23684058200029     
   2.25162292431758        5.29400239938497       0.695406145366720     
   8.06332408363311        6.98680447492305       3.935362303847306E-002
   6.05941850377687        7.69760068927094        6.16153493067683     
   5.90160730833960        5.21555328363313       7.444482598442713E-002
   4.17249159128323        7.44814070991921       0.546809972345479     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.183655448564     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.779163369008903      -0.395778589555844      -0.232356751496508     
 -0.860989625880810       0.246731510577562      -0.319825719701223     
 -5.925881171373425E-002  0.576944675141122       6.380448862170003E-002
 -0.147506129325079       2.516774480499303E-002  0.399751284428455     
 -0.493754923684549      -0.586418420326919       8.859695687732538E-002
 -0.433496684424273       0.149706794238898       0.307825518561627     
 -0.216718415010351      -0.226419777338534      -0.334364136939578     
 -2.663411587697725E-002 -0.195759315728956      -0.555513661988904     
   1.42894134081617      -0.470384288164170      -0.214761336878295     
 -0.188624035086560       0.617626449772769      -0.248239105754371     
  0.290408361966494       -1.24107603383004      -8.841738153159615E-002
  0.697075448473188       -1.00653287807692       0.732997877336596     
  0.122830117493706      -0.368685397080204       0.610425310209046     
  1.845300523684773E-002  0.985133356896246      -0.517902319876150     
 -0.849213549859394       0.108579384903044       0.462184938217088     
  0.679964376947237       0.992248437385790      -0.450836186259415     
  0.303409299049961      -0.255088579417555      -0.363661371574397     
  0.146116568526175       0.712544884852959      -9.728257293832118E-002
  -2.00574440291481       0.738429841090420       0.251292125007822     
  0.196798591852129      -0.819010521036225       0.221461238417394     
  0.184135090893924        1.25649829826192       0.385438051091433     
   1.00683625522638      -0.689141887520168      -9.397194539421325E-002
 -0.117892385497638      -0.116480855295540       3.572710287133044E-002
  0.213245649783211       0.716135024435425      -5.037616801735722E-002
  0.391351454757113       0.665409998353618       0.151730811651705     
  0.206199436580386      -0.192823676655251      -0.231929479520464     
  0.324510988586256       3.198998468820898E-002  0.806527119509306     
 -0.614714247744326       0.122233676891736      -0.138467359266427     
 -0.174962414690651      -0.379213273726622       0.255189926201823     
  0.147452010929885       0.431278398207518       9.649778704034077E-002
 -0.568561276009922      -0.583837703443903      -7.994263061550875E-003
  0.295441682467879      -0.700276275744050       0.301628889691613     
 -0.251299080441212       0.372723694891334       4.249121125741055E-002
  0.271866271757814      -3.053373325045137E-002 -0.735215819052199     
  0.328042584858557      -0.100833179913683      -0.909530625527904     
  0.320091517137086       7.364198623436900E-002  0.365221565715421     
 -0.113895071009663      -3.090058730559247E-002  0.470998605386597     
 -0.926777654409715      -0.324518395453274      -0.378693965541185     
 -0.379272372255662      -0.356984612185130      -0.175574901165644     
  6.740363652377662E-002  0.253808308253243       0.111740426782449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.2564545984146       -15.0477048493803        4.25516820309422     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.56798620057969        8.03845941678669        18.6758612871310     
**************************************************
     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
--------------------------------------------------
  2.374452205544537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91144272854088      -6.401879900098841E-002 -5.683373077621037E-003
  2.900049466517961E-002   7.84513944582225       7.813753106278407E-002
 -2.367675793094253E-002 -2.445024155336213E-002   7.93684869368712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.12248645226767       0.861452794773175        1.84992819098184     
   5.16061677774150       0.781878766331855        1.82646782608664     
   1.07027036569050        4.71131334763726        1.92425522372008     
  0.746096912480083       0.316306927001443        5.80125034287109     
   4.94300834518500        4.59955997082001        1.81218321518355     
   4.64955424336984       0.589122800305830        5.74671991670688     
  0.722942333944866        4.44023261145577        5.92420621168607     
   4.81179607031538        4.29441767272417        5.84908275843141     
   2.88680601727752        2.54498933430049        3.90100507042329     
   6.87686495862516        2.54459383582700        3.85752686097155     
   2.84623563366934        6.49762853976804        3.89331815420579     
   6.85182609639207        6.37232135461936        3.86863751020377     
   2.93264217141808        2.64827831677777        7.91846064510718     
   6.98897584464924        2.59138624645501        7.81063780433762     
   2.93157670744590        6.49531351029621        7.89369058543395     
   6.91208404808836        6.51753770327154        7.83543464708203     
   3.14186739279537        2.34891074391448        1.85777424862073     
   2.57026170991449       0.555854803776872        4.12275251873848     
  0.868982593981506        2.78150345650015        3.63099891781784     
   6.53624405715673        2.85922845397937        1.97696620852604     
   7.16410526045281       0.539968857885159        3.54141219318646     
   4.85116653354098        2.25603073705522        4.02471282995399     
   2.27050171064847        6.66712027932843        1.89120840685107     
   3.00789000949192        4.54462423830631        3.52132161141818     
  0.875892739573517        6.14399691089461        4.27748938602116     
   7.12867254590626        6.07227324279008        1.77543983387473     
   6.50105424420752        4.40046534785204        4.23099803604785     
   4.93578887798849        6.72124127850133        3.48623035229052     
   2.64419956764553        2.84108557133400        5.94537595634434     
   2.65439672120514       0.674402177797358        7.61492349357769     
   1.06723857651316        2.96196033233565       0.313503500974114     
   7.16841331693845        2.30558980187697        5.78010980507409     
   7.26692048110863       0.576477018503681       0.199719127653190     
   4.78370409739102        2.38584460090193        7.47784603415259     
   3.40867515675987        6.20104383453761        5.83560745943966     
   3.21238911567339        4.54675069642692       0.165902047978171     
   1.08297087352340        6.27396848616611        7.51300241984598     
   6.58416361964551        6.95845124331614        5.95891523100986     
   6.63180404177214        4.50297409418145        7.43983817074349     
   4.87303070417486        6.70399018206910       0.428850000306147     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.411030556017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.492523768132105      -0.223068292735529       0.124182391195265     
 -0.270374733623085      -0.859869959427592       0.151275958728510     
 -0.299105923334023      -0.649777083752450       0.285468992919202     
  0.443155809210551        1.38052802682574      -5.662062063456587E-002
  0.139192144051290       0.964895181835474       0.735410044160575     
  1.180724142930595E-002 -0.760084513641547       0.451382909049115     
  0.904949600676906      -0.668583067955647      -0.393198474666831     
 -0.684286974012141       0.548924893823739       9.118136818281061E-002
 -0.772113953244041       0.707077529926533      -0.188398244693800     
  0.177896190440026      -0.772672169210009       0.240023061865846     
  0.860065096213501      -0.862564895287957      -0.260710657705262     
 -0.494718345851612       0.715253156469119      -0.329260179496473     
 -0.571398294126578       -1.02988864355502       -1.33875282665459     
 -0.672271357092685      -0.700326666695078       0.210251367446894     
  0.570064693420756       0.441536916460903      -0.206529159929301     
 -0.720374240851507      -0.765359922983746       0.690209575709781     
  0.655987845291280      -0.321512453996189      -0.256306869778878     
  0.237589352262308      -6.051129371315188E-002  4.719444271197122E-002
  0.356538221359165       0.360706705860378      -0.153334021812718     
  0.279763748881774      -0.445795556696001      -0.410611413550461     
 -0.231564939545107       0.401698418556964      -0.255158587937095     
  0.285692240906332      -9.895042954296016E-002  0.516084388169048     
   1.26591227954187       0.525967343710386       0.592039565018027     
  0.710478820686176       0.254083703360830       0.255336993003328     
 -0.447429913806441       0.278480276489266       0.196985066013991     
 -0.120704722805870      -2.161050993035120E-002  0.209796359787414     
  0.560960782990583       0.792301200955421      -0.256631749931785     
 -0.250968377442197       9.571618439348921E-002  1.005726012602803E-002
  6.689609619715377E-002  0.275735693804297       8.053754770354032E-002
 -8.539626585428169E-003 -0.155966853486714      -0.241730270452926     
 -0.358076510122980      -0.289157133540394      -0.518347995853750     
 -7.889368836078062E-002 -0.425242747291493      -0.210912904109689     
 -0.459344289353979       0.515526132017274      -2.247061979696067E-002
  0.753269750554576      -0.349344649986299       0.546052028561468     
 -0.336829938143186       0.701070647013764       0.228009270614368     
  9.414337358513761E-002  0.128169265767007       0.199004703550013     
 -0.884696137027487      -0.246022459967141      -0.659992978124453     
 -1.957706953603308E-002 -0.483289437470963       0.210751203307195     
  0.210786947465231       0.774500734698436       0.133578912972222     
 -0.404398977637600       0.327178688786277      -0.455264592942090     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0243258341936        27.2849255435922        1.72151180869655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.1654379903253       -4.06802471401774      -0.167075519411344     
**************************************************
     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
--------------------------------------------------
  2.374452205544537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90661250034922      -6.459001541052244E-002 -6.260035576259194E-003
  2.903714267854267E-002   7.84815832785017       6.959046800056942E-002
 -2.370217583770747E-002 -2.447648982443508E-002   7.94536920484388     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.11942294467970       0.859612846909323        1.84927285237004     
   5.15700603967867       0.776219398584716        1.82451330368370     
   1.06733084538713        4.71554324995803        1.91527791184971     
  0.744083213354771       0.314903716673617        5.80854250021929     
   4.94852825864617        4.59933386997809        1.79792716467609     
   4.65380353577320       0.585714963015978        5.75336346273277     
  0.724964659311112        4.44108231327583        5.94150788611293     
   4.81323582340082        4.29427778838223        5.85038675436927     
   2.87990070609121        2.54560868211923        3.90109499753734     
   6.88891396703680        2.54679492495004        3.84022143627960     
   2.84474158407017        6.50204404683484        3.89159889878791     
   6.85023650688956        6.39017419625085        3.85958333459677     
   2.91241649468040        2.64804185308818        7.91734167316795     
   7.00032130588370        2.58547846993688        7.80776369084280     
   2.93255146018299        6.49846110113665        7.90063133522905     
   6.90053957687757        6.49954634667889        7.84584369381417     
   3.14069437517099        2.34819702204478        1.85265430413304     
   2.57783066337184       0.579472643272352        4.14087349123138     
  0.864179641756584        2.78800559198775        3.59195092293882     
   6.52009775192834        2.84311218216655        1.95826199979731     
   7.16441280710303       0.537399123120018        3.53887550409224     
   4.85212196274399        2.22415006030537        4.00635960904579     
   2.26686792382882        6.66583312148352        1.90116255384576     
   3.03089009160168        4.57079055302703        3.50180522650523     
  0.862058423411408        6.16360441079668        4.27864727160414     
   7.10905059332787        6.09239355876873        1.78856538639229     
   6.52115727234259        4.40746965550433        4.22401772515484     
   4.95199290683083        6.69564858882603        3.49045081917027     
   2.62729635527144        2.86385421645054        5.92409194953860     
   2.65432196304773       0.687712946479169        7.59611710562922     
   1.04091195623719        2.95963161095012       0.312838747223363     
   7.19966534496598        2.28444225892833        5.79048220752004     
   7.28607578189152       0.590317794827510       0.203718299168585     
   4.80200471165426        2.39771260332104        7.50399524080793     
   3.43390442872748        6.20174232368215        5.82207638165426     
   3.21198873117442        4.52046575057245       0.157168171726174     
   1.09598199093468        6.28263014299738        7.53820650952811     
   6.57859484614984        6.96629177033208        5.96556077887353     
   6.63538846792190        4.53021900810570        7.46683260557488     
   4.85087695951643        6.69619657711102       0.425132224402422     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.451305213122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.444453736772620      -0.254130745469795       0.141032492081963     
 -0.260085741401801      -0.776170652829654       0.173590973122382     
 -0.289343881919019      -0.560603124779869       0.386861506359409     
  0.477217415588818        1.34036228552122       2.651092633328535E-002
  5.311846498275691E-002  0.850865112544506       0.817349456860684     
 -1.276178937201437E-002 -0.683103043370051       0.432367018464743     
  0.863823742507295      -0.480537840647448      -0.578854313490158     
 -0.622076116870685       0.535175559958915      -1.137250557359115E-002
 -0.586034345836347       0.824531912200405      -0.311615407026835     
 -7.379781811842889E-002 -0.802630410062020       0.344372936823601     
  0.904433907280748      -0.742165322621003      -0.260141987800636     
 -0.498836931219000       0.546295779298186      -0.253514442031334     
 -0.171204758861950       -1.15834191789466       -1.25493584163377     
 -0.986612066395523      -0.646472952946028       0.274703558211070     
  0.585723575508820       0.379783805729320      -0.212536299477224     
 -0.558913232916831      -0.205445044140427       0.617497802021681     
  0.538403436600937      -0.332183430525548      -0.343878721968436     
  0.198232551836154      -0.405520298471279      -1.284781321797241E-002
  0.453811333138909       0.390310620931861      -6.558879764333865E-002
  0.367130333400366      -0.364379372219539      -0.250418762443088     
 -0.224585463621945       0.474076260089833      -0.243927202948089     
  0.367786535635727       8.448630837441784E-002  0.647995038389110     
   1.29731569845702       0.613773678074969       0.580653101438397     
  0.515949076997143      -4.154075395819937E-002  0.305775490507858     
 -0.323021304984952       0.135583545179502       0.279758855527380     
  6.425103761898024E-003 -0.118962593713073       0.172473091459471     
  0.444265291470288       0.592387994933573      -0.115864867278851     
 -0.279259025565463       0.276902215393836      -3.721504906356452E-002
  0.170487612708443       0.266972143655765       0.289994197998550     
 -4.414773976260040E-003 -0.127844539701852      -0.165081226155492     
 -6.298740367637140E-002 -0.205082421888194      -0.557770889355889     
 -0.189820377426948      -0.165528277266366      -0.395042916700638     
 -0.647413096467682       0.170190722630760      -0.103695800160867     
  0.533633127734653      -0.375178581401540       0.331934865956027     
 -0.462761203162139       0.675546672336365       0.263579602669412     
 -2.475977084070630E-003  0.432830733523211       0.158390043516747     
 -0.947340766944089      -0.371358617423983      -0.783275445246157     
 -1.833547421199715E-002 -0.569336094793456       0.150039976154107     
  0.200522248541625       0.405066535061397      -7.216792252844505E-003
 -0.318188258621080       0.381767039488742      -0.431522132426542     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.8591354101778        25.5926180900208       -1.42780072850152     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4817144083836       -3.42859228696285      -0.812862376279870     
**************************************************
     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
--------------------------------------------------
  2.374452205544537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07111944273466       0.171959089562414       8.402746687619543E-002
  2.991806073346236E-002   8.01112819865133      -2.249830312842376E-002
 -2.335463858813914E-002 -2.411759906170077E-002   7.82886885562138     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.32191216248882       0.860937535762606        1.86302320511196     
   5.45259807807737       0.929488275929959        1.84397208799401     
   1.39328782696718        4.81422876345419        1.81341845151924     
   1.05364703974088       0.338209970229339        5.75681057119665     
   5.34475550741148        5.04346293188536        1.94699367025716     
   4.90968133340144       0.671405779567226        5.62540793608984     
  0.805585996759830        4.47931475906941        5.79305222142588     
   4.98384634142962        4.58288919375002        5.81647228085996     
   3.16693353095976        2.73251680548504        3.75689784098004     
   7.11933854887070        2.82787230557878        3.87014875713002     
   3.21101569603307        6.62401196261388        3.82340992814341     
   7.17666010550966        6.89025392151766        3.86844343393103     
   3.15735843277236        2.69518399633833        7.70567809339951     
   7.20633233513079        2.78608285348581        7.81192599095891     
   3.27110910149750        6.72932098372315        7.63722779367021     
   7.21592997449299        6.91511308101598        7.71080490542050     
   3.44846330395656        2.52388246542857        1.80046089153696     
   2.84524709512311       0.740331292496570        4.05284369794602     
   1.06601973188942        3.14145588658989        3.40787975703978     
   6.77412578543622        3.03463845775437        1.91744717170054     
   7.51822054474773        1.03234295518590        3.55737321115189     
   5.17247010117709        2.39698383874795        4.00318022100889     
   3.04629205030066        6.91513106088438        1.76793749179307     
   3.51545881367469        4.71165609807782        3.49460728967927     
   1.05692460875094        6.35453554477206        4.07982883712695     
   7.36351650305433        6.47099881484196        1.96141380421475     
   6.84140078971096        4.57910574589276        4.21143922194314     
   5.35576937427884        7.05476672905032        3.66231676120881     
   2.99259069469113        2.96481027471895        5.77316694773621     
   2.83402894640325       0.706795635625528        7.54133661576800     
   1.07673460337563        3.04428192326914       0.374787808959585     
   7.86730726840559        2.57349819906270        5.90688359478534     
   7.61306609898893       0.882986974750141       0.322479397253321     
   5.29190062042877        2.57824560360460        7.38379617437154     
   3.61834513670027        6.50094521220759        5.78551410490363     
   3.52023653917820        4.81479362905598       9.152146563520633E-002
   1.15008698791564        6.49227638136380        7.42115716828617     
   6.99980424662329        7.23929831397044        5.74172350167722     
   6.92635455838618        4.80350793887384        7.40562245847117     
   5.27025244212700        7.22966065775462       4.756465690504790E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.171053266327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.378921339876600       0.245060049603894       7.399128180126421E-005
 -0.402715292017789       0.204539356407912      -5.036281798142349E-002
 -0.193624638128667       0.743673529575018       0.266165570915275     
  1.451623597380790E-002  0.669650730866334      -5.699125513773623E-002
  0.133061140018030      -0.445566202265802      -0.785097045801358     
  0.232443930860372      -0.149004309080415       0.938324483528406     
  0.717087707536239       0.354446439667617      -0.527165417864440     
  0.365032732317662      -0.433985165493392       0.248666227698147     
 -0.477839687499045       0.166524764800067       0.129640234771924     
   1.46259335209141      -0.683823312926244      -0.298687462551969     
 -0.543895319398123       0.894974872703345      -0.654577882102188     
   1.65755097444848      -0.569519203981259      -0.142216908661297     
  0.132331840160129       0.318877458968690       0.118773785603648     
  0.350871673291182       0.630752548513160      -0.154789736971704     
 -0.555445108401927       0.207670925236263        1.49827338981866     
 -8.304035178704333E-002 -0.745730107030118       0.382415417634059     
 -2.814207694586916E-002 -0.593610010188692       9.810114506340029E-002
  6.923410118807655E-002 -0.361996806397012       4.087271415888244E-003
  0.637488731614816      -0.544410374182609       0.452740535197605     
 -0.467322852788468       0.312861860830857      -0.902857979742099     
  0.108817105525807       -1.23873082608875      -0.231004249855229     
 -3.239684600556676E-003 -7.341625389041277E-003  0.557167900851098     
 -0.276203226004785       6.185619466599483E-002  0.168681111199879     
  1.329588949290283E-002 -0.162737940810063       0.381800176657173     
  4.823388129467245E-002  0.191190417324796       3.838300210316874E-002
  0.102669962762239       4.388592076736603E-002 -0.240941960174829     
 -0.590983704456216        1.65873271938025       0.442959545064491     
  -1.23830871413603       0.366524364011070      -0.688341101753806     
 -0.156907567444131       0.346769127781724      -9.737437476421347E-002
  0.153321416103917       6.081655210698745E-003 -0.640543182723616     
  0.109003623543319      -0.398290443885680      -0.749484081059714     
  -1.08811221521010      -0.379180903450103       0.146626385745875     
 -0.535486563403750       0.163641275162101      -2.646010670970293E-002
  0.141957982076653      -0.742910297684065      -9.700206733712306E-002
 -0.509261969718174       0.579024862784741      -0.258434846491944     
  6.567907001383927E-002 -0.308306634803713       0.140927431656639     
 -0.221253907983827      -0.380052194804693      -0.190809298116359     
  4.719566879737075E-002  0.256127708234519       0.224422945737286     
 -1.469914965451291E-002 -0.127964116289055       0.132631284332152     
  0.359747604967881      -0.143582460073748       0.415979456861823     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.7144449109889       -12.1692298681942       -18.2343227362433     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.48127076254097        4.55736476144529       -7.15145568997643     
**************************************************
     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
--------------------------------------------------
  2.374452205544537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87268450722451      -2.355930463120770E-002  1.297069667763572E-002
  2.920340257975947E-002   7.88902147625465       6.488100803209949E-002
 -2.393104932307433E-002 -2.471284026161128E-002   8.02209145896612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.65732408377353        1.02911668119970        1.92424944386409     
   5.72803755640692       0.902458748962147        1.85860635522930     
   1.81842017219672        4.80963080232921        1.93169636412390     
   1.63185160227039       0.762917094330180        6.06032824455897     
   5.60755273477736        4.80899982406765        1.86009375336713     
   5.44667029949673       0.731165224918152        5.97701895640290     
   1.64667542979635        4.71254199643363        5.86428380469921     
   5.57539496986461        4.47565724588317        5.86784732422560     
   3.55060577287419        2.81588075648364        3.96953914211266     
   7.51524570904177        2.81192548276654        3.95528684005487     
   3.62917399872333        6.75989025110758        4.03806669754307     
   7.61364601091820        6.71330073679750        3.90416967311893     
   3.62736654933361        2.75794856458214        8.01194809398568     
   7.61806746383632        2.75029898320741        7.87521768146314     
   3.59387936422512        6.75415452976445        7.96565167857399     
   7.55306169341421        6.69372907233999        7.93510327485470     
   3.99293720851995        2.50845827163051        1.83374857920924     
   3.39257243643917       0.928921778693359        4.34765078516215     
   1.52578847487497        2.96110700023728        3.58647827347270     
   7.09833634200652        3.01500019334392        1.91621109162745     
   7.64975573640639       0.669490773238781        3.56895420392637     
   5.57062598031249        2.58397523607535        4.34316773222231     
   3.00944058662576        7.04352002835264        2.06350156917432     
   3.74961107025395        4.63940243073823        3.71242081327414     
   1.77863540315478        6.58393526687567        4.28183897189795     
   7.66367264379455        6.26685301214169        1.80364462173605     
   7.42028923514199        4.84410791312922        4.28282801155363     
   5.42484754631312        6.82571878627138        3.49449230735582     
   3.41009573848726        3.05831992678597        6.12759116467573     
   3.32335106972333       0.727298421483098        7.65802970919404     
   1.63302991118227        2.97610237464931       0.375823007661035     
  3.399894716052414E-002   2.45341556864766        5.88061648534730     
  5.838421515899881E-002  0.941418620126608       0.146340041704064     
   5.74765432474300        2.48982912651878        7.54030222977485     
   4.09029517407588        6.51181561483874        6.00563132992646     
   3.80817277443827        4.76506461645693       0.314284488713470     
   1.70829522791186        6.39093980275678        7.53712684784220     
   7.41212055895695        7.01668260225585        5.96145296274826     
   7.41864101717627        4.65124531409573        7.40623860614049     
   5.48173985776711        6.94223330844645       0.368683364773484     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.045707715908     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.134953399705895      -0.399039815252545       0.624136094382635     
  0.107789096629887      -0.596202603236526       0.572578033797184     
 -0.463211903769641       0.909090597332056      -5.389977081921974E-003
 -0.650514346090564      -0.901064189932491       -1.18060188914099     
  0.135608939523595       0.755885840716958       0.668573092020620     
  0.406205102127099      -0.574834134833735      -0.734412169504986     
 -0.753720932378402       0.424778063680627       0.190747342823309     
  1.848488365476048E-002   1.05590903630598       0.370303143810518     
  0.352575480923591       -1.36727713930360       9.770463984157954E-002
 -0.243480119675953      -0.633259270793555      -0.277872806908922     
 -0.123890671647071       0.146404785936818      -0.896890142414856     
 -0.605396412209848      -0.277638081876298       0.454597230057860     
  3.895926995317082E-002  0.198014845173977      -0.537844888339641     
 -0.260807172531057       0.667599633555487       0.121075290202938     
 -0.284828122501257       -1.40614136290919       0.487003882165604     
  0.131850000593401      -0.534510292322023      -0.618293634445916     
 -0.317463364763848      -0.200977234565767       0.438410164851861     
  0.149135986208772      -0.280531875375044      -0.139744762042414     
  0.812761351511871       0.220590570905014      -0.107172034342272     
  0.430622808085558      -0.251053087206470       0.132959633533051     
  3.806981305161088E-002  0.785898327790304      -0.610566692991481     
  0.386535764612528       7.301442137626976E-002 -0.290438829925989     
  0.796444844309282      -0.614587022570590      -0.583002369563497     
 -3.578196731860028E-002  0.966969447323235      -0.188427947728886     
 -0.714452660611057      -0.382443979078817       0.665820354475859     
  0.721660489251004       3.455531659227475E-002  0.373058547739723     
 -1.852949533880046E-002 -0.551825149698768      -0.162578475829099     
  0.751669489813683       0.349771135020982       0.118815707457556     
 -0.329686194909449       0.212754263306812      -0.281570701849410     
  0.561662733739942        1.22348321402751       0.382781989348501     
  0.262553670425540       0.342013625023589      -0.368356714038175     
  0.181153486019225       0.491034352145285      -1.270409521741198E-002
 -0.611704652932825       -1.31836572117721       0.255643544026720     
  -1.11254741728186       4.934552091221284E-002  0.341189411634924     
 -7.115796594388221E-002 -0.319478401334648      -0.454735569256421     
  1.684239140609340E-002  8.355161788382466E-002 -0.107304458890097     
  0.107399769316403       0.507257385838167       0.466401953708333     
 -0.624411642345531       0.703623140205041       0.553603311666585     
 -0.137727078114869      -5.691878392507593E-002  0.620679760921950     
  0.689377242487369       0.398311714891412      -0.383872685524193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.2079356734159        19.3782057245428       -15.6538050652679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.38576182809057        3.80305806245322        4.77310882870328     
**************************************************
     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
--------------------------------------------------
  2.374452205544537E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87568807575476      -2.700982706754743E-002  1.327051736742325E-002
  2.917128931555382E-002   7.88792027804076       7.430668886078345E-002
 -2.391828438013717E-002 -2.469965830743259E-002   8.01781243474408     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.66029568390030        1.03659561034215        1.92956004432781     
   5.74290185000493       0.902220786513544        1.85803565665566     
   1.82233224831208        4.81976413863829        1.94196209233260     
   1.64806954071613       0.760365244929877        6.05459300814289     
   5.62203983783729        4.80724019398715        1.86542728480555     
   5.45152794010898       0.726561647917110        5.98111631988841     
   1.65252685268537        4.71060392977807        5.86624591260325     
   5.59412920539044        4.47765053824554        5.86207825009711     
   3.56545442258351        2.81445043644488        3.95493049404858     
   7.52316488274493        2.81933518281222        3.96746832995276     
   3.62611400135007        6.76238875555992        4.02830079397429     
   7.63149545232964        6.71728461815653        3.91826164069573     
   3.61275659735627        2.74364054170426        8.00268643185091     
   7.62655925882778        2.74584485346106        7.88456720898828     
   3.59447679919824        6.75068769004500        7.95568243863386     
   7.55152503956181        6.68919421505206        7.93886585698559     
   3.98620623842943        2.48975158976507        1.82744812463171     
   3.45496359471341       0.936491786628098        4.34341075101214     
   1.52969924843476        2.94756183776150        3.58349006441922     
   7.11085584673976        3.02734290213223        1.96491207447608     
   7.69275993581633       0.690826130905726        3.58140690880342     
   5.55882217900096        2.59809341637961        4.28997098957036     
   3.01238413253857        7.07212368598370        2.06177190005805     
   3.75629733093179        4.65130373609238        3.71779376765634     
   1.76580879086997        6.60302671501315        4.27448302484218     
   7.68741111074281        6.25395634268806        1.79139880599689     
   7.41468121552476        4.81275966734982        4.30063724680788     
   5.42543274738114        6.85377282913162        3.51440067391927     
   3.39733150055032        3.04527598051471        6.12703345215568     
   3.34659873396421       0.703919326718717        7.64732506166641     
   1.63377827259436        2.93832761433759       0.361914082439074     
  5.445795476367660E-002   2.48805090321902        5.88200030174105     
  2.716440025612664E-002  0.923721900169455       0.148685203587126     
   5.73757887820738        2.48175915461344        7.52634027901705     
   4.11318331629513        6.50510418651776        5.98446703737814     
   3.79425371667076        4.73716783552287       0.324912997270285     
   1.75847896753978        6.41757899011727        7.53632771702990     
   7.43131416724287        7.01301448661810        5.97694357975929     
   7.42846623052920        4.62766135746828        7.41003903152947     
   5.49608968843058        6.95764852917760       0.405038577734072     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.070112740206     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.189238892356781E-002 -0.423766544681280       0.553621186022765     
  1.250048389043304E-002 -0.473088224387230       0.672277798552460     
 -0.382223915508192       0.746314791905078      -0.118237222920363     
 -0.746875207218110      -0.687163915496245       -1.19354468628124     
  6.938901370909728E-003  0.744411380187598       0.654334370783791     
  0.422821598495963      -0.509379742507638      -0.884897141592403     
 -0.715863092485670       0.378726457393659       0.232098342509842     
 -0.171726081837476       0.900595530227218       0.402609378537301     
  0.331000428952343       -1.23861846353485       0.130654414556576     
 -0.250203124181637      -0.841320246358318      -0.384998646370052     
  4.729052115072187E-002  0.266196994373209      -0.825381565777877     
 -0.730075216201190      -0.251105569876333       0.416487551394610     
  0.268420621635323       0.218353219659887      -0.417285046180533     
 -0.477820212469068       0.432706303738750       1.239223547561386E-002
  0.213933148487479       -1.57079416218168       0.674225732867316     
  0.232931433043225      -0.473932329677620      -0.677205169572303     
 -0.331231749041290      -0.146111452412352       0.360431616348851     
 -0.193656602157291      -0.453110936382711      -4.438733839865905E-002
  0.929929052179426       0.392463791864140      -6.601683939320563E-002
  0.453389501643426      -0.262758540624443      -8.052226990293206E-002
 -0.144298306837543       0.532092740840724      -0.522162369148372     
  0.659809687737347       5.834403369757393E-002  8.037285306078738E-002
  0.836423545945966      -0.875925662259433      -0.446285123218049     
 -0.148788199964836       0.886275647816918      -0.268508425283203     
 -0.504851674011231      -0.487137746147098       0.691988607716597     
  0.667221415887181      -8.318898404843622E-003  0.564708546014803     
  0.132847588510976      -3.113348845499506E-002 -0.274061497647634     
  0.930896460186106       0.184227924419918      -2.512062488782844E-004
 -0.316618988558146       0.242888280769151      -0.338442269271401     
  0.472562929662612        1.57472280988676       0.227825636340889     
  0.333866845036445       0.539216819975182      -0.235306912467946     
  0.172638546357380       0.260616504633638      -0.248747793581822     
 -0.473610722739844       -1.19618592572065       0.277708483762678     
 -0.930940052899596       0.172103880744806       0.463366703600868     
 -0.123805482428182      -0.330362565704756      -0.248267633568415     
  0.104148787656908       0.340709188285223      -6.177304284117395E-002
 -0.395501089942810       0.264565574909355       0.281818353021934     
 -0.632420563922639       0.623560738433627       0.564395284381933     
 -6.476989142371245E-002  0.382478037022020       0.683260585230013     
  0.389137090523767       0.120370592610123      -0.609785546146349     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5593379032132        19.1999609454827       -13.7520527093612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.00664685252845        2.93291994610983        2.38812269553952     
**************************************************
     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
--------------------------------------------------
  2.396578897570946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97347552467551       0.252973967858498       7.382209983492828E-002
  2.986620889580123E-002   8.06374125656683       6.092279751697713E-002
 -2.343727038383682E-002 -2.420293031550490E-002   7.85656842817018     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.28756647049722        1.34842209299590        1.97243862281926     
   6.36064062238389        1.33470046566045        1.80052912134319     
   2.31196744127378        5.27589222862315        1.76680767416072     
   2.09230803778471       0.862751648998015        5.90864497751808     
   6.34317375142519        5.51221451781605        1.83807394341022     
   5.87203525738980       0.924507867468095        5.81083325943757     
   1.91487072825673        4.90891865517883        5.71646076471499     
   5.91685921652293        4.94205903569609        5.93820070209723     
   4.18110192431867        3.13235357518077        3.92607853160382     
  8.893989859638608E-002   2.92938101563305        3.76533805177573     
   4.04164633568606        7.12347192107358        3.92575176276472     
  8.974290610634916E-002   7.04378817992945        3.83287512792811     
   4.18703685428887        3.18825838484506        7.87990827675559     
  0.130412541677308        2.93956121400879        7.60769445905407     
   4.18019140815226        7.21513744922327        7.83000719924653     
  0.227237511775344        6.99568816646813        7.72142463436209     
   4.64737428035841        2.92533121111141        1.90388151520064     
   3.65103763421285        1.15025611098417        4.14702486748704     
   2.37281093059743        3.46958140397490        3.39814569266793     
   7.91453341887340        3.55926621938991        1.95623688263553     
  0.370463213408195        1.05993672619456        3.39083538015082     
   5.97332420436571        2.81752374974309        4.39417967598524     
   3.70096721877206        7.44891005042611        1.96467184972156     
   4.50534215926972        5.22884460567432        3.72117680065900     
   2.06757191595658        6.71137442115028        3.96138959270952     
  0.438021927286170        6.97423286798297        1.89205605670484     
   7.75334304549416        5.20945087787485        4.18346611224743     
   6.08210379439995        7.58759882691976        3.55909453660970     
   3.82200388082637        3.47515933358420        5.99295376073481     
   3.87066862366824       0.993480850094936        7.54934769011900     
   2.41451912054156        3.56458098198968       0.333223942111535     
  0.694413778051103        2.75964520558010        5.68363218466046     
  0.611346301790936        1.26677612489787       0.145630071797237     
   6.03524037920146        2.83043601896934        7.53860712083127     
   4.51739709597590        6.99102730160058        5.81746848174404     
   4.58727847960965        5.35250683195247       0.345723425450837     
   2.11683564508024        6.77404066686440        7.25195417964293     
   7.84938675802147        7.77537469587134        5.79300198190322     
   7.89220912142194        5.10572505842781        7.31658771506156     
   6.26112155327320        7.62254298165269       0.212909302473945     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.953789643194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.496171003957696E-002  0.184754259710144      -0.132133098976569     
  0.373281011210377      -1.594338575803138E-002  0.479427933296490     
  0.222083083166436       0.615664438875077        1.37537941148795     
 -0.538218416999501      -0.114253630663536      -0.601940630770656     
 -2.896905767332255E-002 -0.415492955122415        1.55547479478646     
 -6.312532255234100E-002  0.585310010699510      -0.205981971490393     
  1.502752144719950E-002 -4.831260276943757E-002 -0.693627996240099     
  8.071400963966455E-002  0.149844210188819       -1.25634234858544     
 -0.565724842417793       0.537477206358924      -0.619085954514591     
  0.156863486700693        1.10812766818836       0.525962809908460     
  0.626932241662130       0.137429160411824      -0.880968597615155     
  0.314080952796656       0.202891256841273      -0.227419470430439     
  0.117024032460076      -0.348738639380274       1.904066828713138E-002
  0.264627861097688        1.42045245344914       0.406304784486679     
 -0.243192102012930      -0.482117608371564       0.541138323831511     
 -0.550195595225033       0.702457735340137      -0.463980210143817     
 -0.423668101938884      -0.193139408178301       0.345387627856961     
  0.416922052825313      -0.740698855748184      -2.349186294743804E-003
 -0.280394097487713      -0.117876944806427       0.372875947858338     
 -0.624942595950363       0.230045342947035      -0.847961704979910     
 -3.765345519311167E-002  0.471033277334056       0.258547430369754     
  0.662316378255155       0.286237337494560      -0.312967393540113     
  0.394917493429504      -0.297971138278064      -0.296466581024414     
  5.310406724663855E-002  0.108979579979747      -0.299442746305778     
 -9.165210085568072E-002  0.143082523341701        1.18545641426754     
 -0.375850099036698       -1.13162974058403       -1.13327882206500     
  1.905144958954981E-003 -0.357216009360346       4.458545548368256E-002
  0.386310362298116      -1.996795300636117E-002 -0.117601955369546     
  0.223834462838119       0.107404478143381      -0.670255420938341     
 -0.246114474049213       0.412665011800830      -2.297820588546328E-002
 -0.863629654598156      -0.870284097452506      -0.428309293983629     
 -0.414045211680463      -8.030898296079986E-002  0.357131556682572     
 -1.561511888963013E-002  -1.50171983490012       3.181566887283577E-002
  0.719141656680893       6.863814719378805E-002 -0.503061845146006     
 -0.275493234162856      -0.209491974135539       0.254051815918121     
 -0.150645442254700       0.124176518663203      -0.543533838714095     
 -0.101757660199895      -1.070344290699842E-002  0.867235943880035     
  0.748979502185228      -0.554045186856128       0.600276416315407     
 -0.309549977901364       0.378113739304253       0.865091265946527     
  0.302274293441585      -0.472837779629069       0.181362644121520     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68409322471679       -8.22541301849435       -14.5996159400232     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.46865835961089      -1.844279335658154E-002  -5.91749581638171     
**************************************************
     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
--------------------------------------------------
  2.396578897570946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97022540729495       0.205316480396618       1.233259979918823E-002
  2.951629365305224E-002   8.01200381140029       0.113798985318888     
 -2.335723971848475E-002 -2.412028517019098E-002   7.82974079899576     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.39862136568894        1.41087073125697        1.96895492801986     
   6.34907119037958        1.33508844925023        1.74215369543684     
   2.31573129489548        5.27771245610943        1.85129514746124     
   2.12308794706422       0.871102309568430        5.83277030722060     
   6.43522893759862        5.42319918321854        1.90538931666418     
   5.86604463840998       0.923806527970103        5.75826967291394     
   2.04955790004840        4.87996909251271        5.70746043627416     
   5.99650556206699        4.88653289493685        5.80764141195839     
   4.17959561106099        3.25346766817014        3.87654230643340     
  0.154413147651002        3.12245272646329        3.80189563433952     
   4.19318454349974        7.10935876076666        3.80352059956324     
  0.233717399553186        7.11435741812533        3.93028147263690     
   4.24062338740308        3.09562822647880        7.77448642287484     
  0.259185415527037        2.96179768737456        7.68696406011574     
   4.11502261181050        7.10808666922709        7.81736638877734     
  0.187664793423080        7.00780747038938        7.74654398537067     
   4.36374701694590        2.66803486500403        1.99352240792388     
   3.83922892189045        1.09814984426888        4.06619015576742     
   2.24559691755905        3.53115315400339        3.53914359806342     
   7.76674386428749        3.52648863304550        1.78648881737740     
  0.417055665132652        1.19344830422282        3.41057135243216     
   6.12160195819316        2.82931640041052        4.22802801469700     
   3.85413205638982        7.27685045666652        1.86295095985316     
   4.64108288608866        5.12911728187729        3.64360743745446     
   2.04286196693400        6.71617512021423        4.21816004192725     
  0.413614131021142        6.49394581088473        1.80834169357930     
   7.78287084752610        5.00692945951629        4.16789572218842     
   6.25167333059736        7.48223713635035        3.48814949087691     
   3.94778641275839        3.49111369374284        5.74116768945991     
   3.92714281046404        1.09743028441795        7.51703748996256     
   2.24638920844341        3.22311838140730       0.292774200296353     
  0.580762407998474        2.72394578083272        5.80751166813009     
  0.514697921353874        1.02579068329389       0.241542682468406     
   6.21479054888358        2.79632493652487        7.29311159514425     
   4.37626163357250        6.96687927926207        5.82649345464529     
   4.52078035078894        5.18368713558573       0.166314492988766     
   2.05780365741587        6.76605028970392        7.56967960845112     
  3.097206517754446E-002   7.43955130651191        5.87837400057119     
   7.95945386799003        5.14939125008896        7.47157767529491     
   6.32333452544469        7.45706753540804       0.282805322097201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.268644165204     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.787239749314174      -0.817629534634245      -0.478966930294773     
  0.624653376530171      -0.145221970806676       0.626546520168513     
  0.546575207515511      -0.379840193383584      -0.640989103952016     
 -0.476401753924816      -0.269788953807195       2.203057122730851E-002
  -1.16820587792092       0.164453079170376      -0.433592577444062     
  0.606971261887801       0.502142182726071      -0.422814269688469     
 -0.680640835047621       0.471452235752713        1.05958993693451     
  0.294482026449319       0.263204501870150       0.525753790366488     
  0.833670007046932       -1.66734614305139      -0.829533529239340     
  8.377436580161822E-002  -3.54237161669883      -0.364278642003620     
  0.223200405551459       0.214967093832304       0.512538959970735     
  -1.11218394276245       6.729000132811243E-002 -0.825162051633113     
 -0.349821993760034       0.315185148300241       0.175758283752907     
 -0.477781705318122       0.190959181090722       0.488829328437412     
  0.561933033160124      -0.355353291935384      -0.427201043950950     
  0.368502829788712      -0.188114316636317       0.420482810025064     
  0.764682411909480       0.972867553743464       8.692753611909056E-003
 -0.325517829017655      -0.135402411356852       0.398462242781177     
  3.579387155492402E-002 -9.323399522743440E-002  0.134620786907952     
  0.262143732155285      -0.475301370743145       0.154535119668217     
  0.468914557143220      -0.226517695182480       8.333384604398300E-002
 -0.551746108952098       0.277827978809444      -0.261089995451045     
 -0.347041932017023       0.169219452991499       0.679601596040415     
 -0.528174351551708       0.571517150160272      -0.237031938078409     
  0.863199143316328       0.172647198623679      -0.517248627298582     
  0.100227655581777       0.893594472729468       0.977919105611415     
 -6.105786586342018E-002   2.78260347593917       0.386199479409330     
  0.421355529595355       0.123469211129874       0.559600191760125     
 -0.289519980121686      -0.162344465503532       2.376362992743617E-002
  4.363453106299797E-002 -0.591227844617081      -0.378017246973483     
 -0.115733136646717       0.675781335903037      -0.308427698760472     
  0.652439052104492       0.269683757569021      -0.164916711537511     
  3.880390545221413E-002  0.270679013349584      -6.084269783982547E-002
 -0.256527123940748       0.219244664431921       0.596097954945025     
  0.344012123830088      -0.284721767340053       0.320109415926435     
 -0.114223557071041      -0.207704668841262       0.196064729829658     
  0.585880025704993      -0.125534940355495      -0.719673980990831     
 -0.483302251847742       7.209635928655427E-002 -0.289349376472968     
 -0.159078399767738      -0.239194809452537      -0.691581130201958     
 -0.476302437130323       0.232595817030841      -0.314379873850538     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.4276313959677        4.06092551960796       -2.41167149374086     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.36887498913944       -13.7574552208410       -1.69087170820121     
**************************************************
     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
--------------------------------------------------
  2.396578897570946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97246323966090       0.198498061432184       3.725124973163327E-003
  2.947541316166924E-002   8.00564056175959       0.119576771390254     
 -2.334672585839856E-002 -2.410942783829740E-002   7.82621637572096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.40873626953117        1.41437479590530        1.96654142317449     
   6.35929225114532        1.33009778247529        1.73571071896734     
   2.31998903882382        5.27895379335649        1.86228876582034     
   2.12183919638620       0.869022314769101        5.82290825645865     
   6.44155073943093        5.41060369932302        1.91545232101401     
   5.86897965090879       0.924799982988893        5.74782725844451     
   2.06197315349766        4.88075235474505        5.70778725615772     
   6.01182894532118        4.88313700367262        5.79003667625721     
   4.17801977323888        3.24444866867202        3.86021793306740     
  0.162255318580704        3.13374500915475        3.80012619806972     
   4.21707914407859        7.10414701828488        3.80431090247452     
  0.247718308580067        7.11850392354171        3.92732742402478     
   4.24274102595262        3.08902639384914        7.76188206555143     
  0.271840382686282        2.96764061572926        7.69757571260845     
   4.11653851740598        7.08013294026683        7.81269347302692     
  0.193963463600251        7.01361469030474        7.74909071492207     
   4.35088818775718        2.67931557835416        1.98558880589499     
   3.87881266659332        1.08200245817816        4.05268451339882     
   2.21172138016350        3.51562996292337        3.55241487547293     
   7.76084932083431        3.47864752672678        1.82371484964036     
  0.460991786846691        1.18888618246250        3.41618944041219     
   6.14645517907186        2.84349027098591        4.17083730696886     
   3.85767830160300        7.28803842893095        1.86206773529244     
   4.65403939218644        5.16087112818119        3.59511972573855     
   2.05883062160492        6.75199484406236        4.22508325209500     
  0.443589155238344        6.43712463270708        1.79521060859852     
   7.79463439870824        5.02801730808488        4.16940483072813     
   6.24459935942478        7.50192029331620        3.51282615165266     
   3.96867709613791        3.46917815709443        5.72995084652864     
   3.93785543534272        1.09231807690140        7.50804501196563     
   2.20568858943466        3.20719279796746       0.286869300406590     
  0.582025649792187        2.72199719180818        5.85526026718108     
  0.481159297069060        1.02902284736938       0.248574012608431     
   6.24408366192746        2.79505366426364        7.29152158225110     
   4.37414680199059        6.96614796842115        5.81162393994359     
   4.49993153345287        5.12321028684615       0.160921168046686     
   2.06967968865568        6.74341503016680        7.61382385690321     
  2.734522769558467E-002   7.41958968781044        5.88472827098998     
   7.95734348754267        5.15821280607435        7.47065092672284     
   6.31050331402641        7.45647423077236       0.270068168655206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.196288151972     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.812837469352035      -0.981108014946935      -0.468204344678700     
  0.402700466315295      -1.394666947161243E-002  0.656067663451318     
  0.938152668162498      -0.605985561434918      -0.611821779088267     
 -0.354233342476242      -0.243346743140575      -2.827129802046689E-002
  -1.14614845587195       5.156818187492317E-002 -0.582203891053232     
  0.639143757303163       0.548908581329608      -0.428091335359978     
 -0.644693207112848       0.456917767391992        1.05805825323110     
  0.247619770149064       0.206702758919438       0.580045635261548     
  0.876561479344671       -1.46289115116020      -0.804256412727127     
  5.327810868329774E-002  -3.42319405483120      -0.189166855672385     
  6.691673915977246E-002  0.374706155875521       0.367408983091035     
  -1.19323348873694       0.108446860328766      -0.686320433925269     
 -0.284458487172256       0.192840655172051       0.193676552785994     
 -0.827662599289032       0.143692634711926       0.641383333850799     
  0.611759710332763      -0.199709124770731      -0.376087305392873     
  0.183539539118337      -0.398465426424774       0.492422753857912     
  0.776589958501879       0.922737242871351      -0.133883334656562     
 -0.463911564543089      -0.257208079642660       0.417560771648257     
  0.204581486509735      -2.098869274604856E-002  0.197003580702941     
  0.226883779160189      -0.150420978660249      -0.546454434764769     
  0.323056911989865      -0.255525281393876       0.249089413134998     
 -0.468911558374474       0.207546217577600       2.206982719632499E-002
 -0.261973996601870       6.725165253143507E-002  0.820778085848381     
 -0.612062886289000       0.473651012625279       4.980317243520248E-002
  0.903873246393325      -5.251550262659695E-002 -0.431711042444899     
 -0.456352044688047        1.34699901107325        1.05586838835080     
  3.073768933010183E-002   2.45184188270282       0.327544905373659     
  0.675051213373171       9.306828997587290E-003  0.355755602383351     
 -0.370093463638935      -2.806528069785543E-002  3.055572953388730E-002
 -1.229277323037096E-002 -0.426500372129684      -0.437876192399005     
 -2.611919195515085E-002  0.719214654653184      -0.281731239206872     
  0.689055398996209       0.301400233710600      -0.442390619197545     
  0.235042271484997       3.753741908976943E-002 -4.649187164875008E-002
 -0.199194693199375       0.290527732993539       0.554989342973806     
  0.342868011199995      -0.459888009158499       0.371373460018071     
 -3.751386350430675E-002  0.168882746759466       0.174876635961340     
  0.529335777471532       4.828417536704849E-002  -1.03468482381062     
 -0.362481519049460       0.169258171708576      -0.148812003068758     
 -0.170503275566401      -0.405680801807992      -0.744565474077368     
 -0.274122197754287       6.385023576380634E-002 -0.234520953507803     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.8500722905179        2.51274622032575        1.07929153317801     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29711643843763       -14.3647305419220       -1.46508274179421     
**************************************************
     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
--------------------------------------------------
  2.396578897570946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97567980891584       0.191032484526464      -4.925961205573811E-003
  2.943535399702880E-002   7.99921665696174       0.125002114899106     
 -2.333374815013803E-002 -2.409602616808173E-002   7.82186602897513     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.41794457275116        1.41575043839150        1.96306255462899     
   6.37115405647081        1.32552965648851        1.73057161757761     
   2.32605699547424        5.27865899032364        1.87127111695335     
   2.12077330593360       0.865994305257906        5.81174865859831     
   6.44713244676900        5.39722139701019        1.92477442024435     
   5.87320183917176       0.925910601111123        5.73541223088400     
   2.07399603896755        4.88252131171493        5.70895682217084     
   6.02940977246071        4.87988303545816        5.77239805843320     
   4.18045094503248        3.22867718306264        3.84033449989169     
  0.171319586361214        3.13162665732994        3.79751765881465     
   4.24164651403316        7.10107907535330        3.80558108770685     
  0.257180141991424        7.12313315384278        3.91985022057407     
   4.24222987607232        3.08194856457935        7.74934536330583     
  0.279986224207305        2.97399588374903        7.70961265979007     
   4.12177730673351        7.05206811054397        7.80662726185230     
  0.201607770012364        7.01745410390875        7.75246080970274     
   4.35009191178638        2.70626367586155        1.97073275417616     
   3.91280437623515        1.06824452655526        4.04453826155228     
   2.17873457231889        3.50033508399242        3.56734989808061     
   7.75595475753321        3.42776109807909        1.86111934668076     
  0.507461494055277        1.18212057300682        3.42260600657709     
   6.16755366641130        2.85951175601802        4.11238889309585     
   3.85734126635308        7.30077733222412        1.87085899852426     
   4.65934513933369        5.19899850357990        3.54910620894768     
   2.08688305041348        6.78684012317548        4.22445350667143     
  0.470805255307088        6.40245712678471        1.79418292527645     
   7.80813017508196        5.07794721982580        4.17834442654522     
   6.24959190046875        7.52126266894391        3.54105929369913     
   3.98768516351471        3.44553779128635        5.72057947773111     
   3.95072387893393        1.08656761215352        7.49239666106806     
   2.16975648718491        3.19969071848087       0.280593470353568     
  0.594189405422887        2.72546984965091        5.89476257792836     
  0.451799593807133        1.03347560465294       0.254958989644402     
   6.26744731976167        2.79678155091743        7.29809667349954     
   4.37489132118713        6.95721128134245        5.80045213506844     
   4.47897899129740        5.06137529847123       0.159915631633871     
   2.08952609594806        6.72086274848175        7.64010304702568     
  1.992330040186350E-002   7.39927346122459        5.88753257567272     
   7.95221812179432        5.15950573982716        7.45632150974358     
   6.29282079964824        7.45701280244955       0.253568951422271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.200811448420     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.763353547524663       -1.06141926030816      -0.505171366201057     
  0.189327705564573       8.192630314619911E-002  0.600921449739576     
   1.26382188405696      -0.773875936417476      -0.532823999313318     
 -0.263608382831144      -0.219620581342678      -5.873205731644569E-002
  -1.00354647869778      -6.869211407637435E-002 -0.688940074371187     
  0.660809049180026       0.563695813050530      -0.322354760697712     
 -0.659359293081612       0.458060899894478        1.01161650716002     
  0.238133643377942       0.174276644894041       0.652970105852250     
  0.844276849573553       -1.12242921761226      -0.612568993556712     
 -7.376435813980674E-002  -2.51696198846536       0.227704881580365     
 -0.164131835830492       0.533808792856220       0.267089443526892     
  -1.00534474285279       1.074790716443186E-002 -0.463088868234441     
 -0.214045417784073       2.011533013176094E-002  0.158421319807826     
  -1.17785515690954       7.615255786819158E-002  0.686520989252148     
  0.629347425650669      -5.241427845081609E-002 -0.267883224655050     
  2.788385712740090E-003 -0.547628519208842       0.466777592915976     
  0.669614038979201       0.740194702386730      -0.330774222332478     
 -0.530112272203711      -0.286971890389673       0.347999306797558     
  0.467264856279349       2.419001445110656E-002  0.174894784866203     
  0.193472520440370       0.226069497645993       -1.13999813923362     
  0.140599980651616      -0.279189510874508       0.401198870589124     
 -0.386120853832627       0.154640767158770       0.287057905169370     
 -0.149169120862030      -2.347599849885910E-003  0.892340487328935     
 -0.663103745333911       0.211840179912127       0.306681902493588     
  0.708742385545261      -0.206439618197409      -0.359181179292168     
 -0.966882538623301        1.62823953880692       0.996790699770353     
  0.211032836466154        1.37910746806874       6.990119452780753E-002
  0.759074933049119      -6.528389607269580E-002  0.139203603219353     
 -0.383140021603622       6.539224634848245E-002  7.938965739990567E-002
 -9.214588385846459E-002 -9.881021572167227E-002 -0.437398166843030     
  0.231920375901802       0.732874270524484      -0.140107798782194     
  0.636411060928389       0.285316744991075      -0.804964659403695     
  0.432686553562200      -0.119781276673722      -1.376768632015060E-002
 -0.206499496951275       0.293429124677064       0.437291302216061     
  0.384828600213745      -0.575318939705613       0.257296105431042     
  5.077224555390429E-002  0.453993621756240       0.164251846618644     
  0.417760232791238       0.199786671468036       -1.20886692316680     
 -0.216969562500687       0.292207620541075      -1.208997975841247E-002
 -0.159692126507273      -0.510621076937668      -0.647709586223828     
 -8.347243440801969E-002 -0.133983686846846      -0.122787961907154     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.9735200654524       -2.45176177759978        4.55438040607469     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.01529593043804       -14.5792106868306       -1.29023107426171     
**************************************************
     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
--------------------------------------------------
  2.396578897570946E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98086880234407       0.181251940039530      -1.182061921049700E-002
  2.939978325336481E-002   7.99318127088202       0.129404221793580     
 -2.332307890119266E-002 -2.408500837104025E-002   7.81828951673790     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.42634981806381        1.41460229292118        1.95793678527719     
   6.38434098104487        1.31939914077524        1.72809751558985     
   2.33424227163104        5.27669530658198        1.87925605950317     
   2.11928000498829       0.862003493455728        5.80088827589851     
   6.45312777869965        5.38329239537217        1.93341150934559     
   5.88035870349571       0.926485318562917        5.72407526501857     
   2.08499367539139        4.88433694444760        5.71172931927562     
   6.04890525722608        4.87507241550364        5.75672801899168     
   4.18634538658062        3.20716708604668        3.81860822863540     
  0.180079208940513        3.11893323828716        3.79682198987378     
   4.26644941206327        7.10004755986165        3.80855533668018     
  0.261101160103943        7.12870466135957        3.90919005533501     
   4.24046835255938        3.07386689024956        7.73954894521286     
  0.282933555314691        2.98120618748852        7.72412059802523     
   4.13003404749476        7.02364460244216        7.80138621804325     
  0.209541035095064        7.01807274190577        7.75673983949820     
   4.36265085208745        2.74221177288115        1.95099513420689     
   3.93931516796174        1.05298544481405        4.04355482777568     
   2.15028047713894        3.48185944408496        3.58457082665859     
   7.75516899060990        3.37648156014878        1.89166265605643     
  0.554302820714087        1.17531521992363        3.43385744301002     
   6.18784274142055        2.87818620986397        4.05799341930554     
   3.85425180628732        7.31603939424871        1.88663326616569     
   4.65283546953327        5.23705930961988        3.51133949717490     
   2.12504018296554        6.82034228529565        4.21803782368965     
  0.487920874350760        6.39388125722172        1.80391814282858     
   7.82536912381764        5.13989726433138        4.18891272410772     
   6.26916188130376        7.53773422559075        3.57278203747742     
   4.00561835202947        3.42080588865329        5.71449651232719     
   3.96692650137204        1.07901252958474        7.47020629496315     
   2.13859868384276        3.20323136016603       0.276864351027164     
  0.615178538564454        2.73105799271988        5.91778668448860     
  0.429343875124298        1.03871199456263       0.259602663147367     
   6.28680205105123        2.80091369448545        7.31097286928216     
   4.38081847501106        6.94097313144640        5.79471439621776     
   4.45748265170818        5.00351782669321       0.159913476226725     
   2.11218246239814        6.69932515618231        7.65215285130086     
   7.99082402295157        7.56258522693231        5.87791017370716     
   7.94749787452392        5.15112572670680        7.43567294480150     
   6.27935539010018        7.45225913328387       0.237857813357086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.201323902562     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.673834875903437       -1.09270731027862      -0.518210002964216     
 -1.486937556444072E-003  0.112517673052599       0.492177825017048     
   1.41459799165849      -0.806241497687097      -0.409874132175348     
 -0.163255135553322      -0.212960882873314      -0.106685859037503     
 -0.844449655939683      -0.186113900142579      -0.719441074441210     
  0.645183100460190       0.524919412030038      -0.162326593544832     
 -0.661095506023389       0.468987738913546       0.916202587319208     
  0.221936749173314       0.193564798580349       0.702340317714118     
  0.769579885321782      -0.757559820200448      -0.286992133553102     
 -0.153751761673523       -1.58170923127020       0.664695588672973     
 -0.435873015867394       0.692033162823037       0.216928335865107     
 -0.577382306927677      -0.125144770605177      -0.187193694964249     
 -0.134675091593215      -0.177725033924247       6.801029002732563E-002
  -1.46445952255012      -2.253194166902750E-002  0.516221387033146     
  0.637940067392934       0.107749656689727      -0.146502313206625     
 -0.142811741619483      -0.619015245113066       0.380482065633398     
  0.465680906481629       0.447269266720399      -0.537812245514407     
 -0.525284953003244      -0.160354481929036       0.240696817039999     
  0.694772820749317       8.734129272276860E-002  5.813818762813590E-002
  0.192686119726283       0.587267130794136       -1.63446399715382     
 -5.640180273138178E-002 -0.375523564548819       0.482939211329296     
 -0.271196863230915       0.109172437385624       0.512722819361659     
 -2.660833494839700E-002 -5.751648150495733E-002  0.738279057976575     
 -0.595661260888710      -0.168776461269268       0.449430201859214     
  0.287824388589758      -0.343601113801840      -0.291852912760967     
  -1.24295464493708        1.67523834004959       0.808824146670224     
  0.323104813563178       0.369420035379645      -0.183334324326098     
  0.676303581630441      -9.962880623913259E-002 -8.496546590682914E-002
 -0.363699427150226       0.129233240696521       0.133513838604489     
 -0.184268998724210       0.224977755940629      -0.359984475579810     
  0.552579886408991       0.699710034989029       4.512016588642174E-002
  0.482471994193306       0.286807053767090      -0.950442430156941     
  0.596850921180902      -0.222447972284604       2.023318254697034E-002
 -0.197345648498979       0.259936997066993       0.296134693142382     
  0.460837795732732      -0.648269843278271       0.182609112373720     
  0.135415078277138       0.758142760748713       0.170324099278005     
  0.255571519196526       0.289325203923548       -1.25252139003156     
 -6.122872385762954E-002  0.408012989929990       0.140040340919811     
 -0.125922396941325      -0.516530916886653      -0.444229759619755     
  4.917568925243708E-002 -0.297149682942951       7.825566221902704E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.5135395933112       -6.18911969714415        5.76148932102552     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.410133648096862       -13.5532873726310      -0.909934731382486     
**************************************************
     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
--------------------------------------------------
  2.519309089233826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98765342135039       0.169809140090238      -1.650667493685426E-002
  2.937123036750173E-002   7.98717181063379       0.131477245894582     
 -2.331344974146924E-002 -2.407506464133650E-002   7.81506165995239     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.43366323841613        1.41140634196076        1.95216830267985     
   6.39761645731538        1.31097714337235        1.72835968162500     
   2.34414482522132        5.27197466365043        1.88625583255317     
   2.11885472631973       0.857263211694736        5.78990444707637     
   6.45830627544077        5.36879500921806        1.94117386846679     
   5.88982952804202       0.926928920066518        5.71395192677306     
   2.09555258648294        4.88618133694767        5.71597718212312     
   6.07011531374292        4.86937948306117        5.74294803451884     
   4.19650289271207        3.18261727254829        3.79479931351480     
  0.186691155572948        3.10057390849740        3.79665097925446     
   4.29029299128150        7.10272060945403        3.81168125272709     
  0.263135687522188        7.13349005401901        3.89636804708678     
   4.23912876122788        3.06328431265283        7.73152192537629     
  0.278987741109562        2.98804091646624        7.74072191162745     
   4.14067981421097        6.99580623329904        7.79617335509979     
  0.217021900188017        7.01657395960580        7.76188572100445     
   4.38532320862585        2.78310156526061        1.92143054416783     
   3.95765506141348        1.03812535795021        4.04924597305310     
   2.13057895593639        3.46627170461913        3.59917399049620     
   7.76036169999707        3.33225117862810        1.90729334552225     
  0.597968961991919        1.16453752395106        3.44998157450322     
   6.20671123827114        2.89779598063025        4.01253817884193     
   3.85295853102767        7.33238408035028        1.90723186384064     
   4.63915737227159        5.26822194193547        3.48016303676448     
   2.16526887663560        6.84896259055201        4.20758367765620     
  0.485743273247865        6.40810730281830        1.82226104850401     
   7.84510666824264        5.19985634521035        4.19948753808088     
   6.30050002131827        7.55078734709100        3.60508575755985     
   4.01986450406438        3.39495995945378        5.71214819087864     
   3.98457968576218        1.07428297898892        7.44423100401371     
   2.11759078263574        3.21811246851319       0.275913940256039     
  0.645507390652894        2.73851752295470        5.91992361902228     
  0.416918069771687        1.04302053208530       0.265839285852136     
   6.30756376089521        2.80716298854967        7.32964846055441     
   4.39571928027056        6.91617431072207        5.79220888091553     
   4.43636648743839        4.95596091474459       0.159494444616491     
   2.13850520225715        6.67885307419288        7.64414239891876     
   7.98921562177789        7.54088963874546        5.87624348773061     
   7.94244154526049        5.13035463038396        7.40725241056842     
   6.27120853744935        7.44263322515618       0.222187993174223     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.224512342007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.594290741559480       -1.06003204900181      -0.525929619101673     
 -0.146136257085539       9.416650189843385E-002  0.343356912328102     
   1.33909642519097      -0.677486943091045      -0.312250910611260     
 -8.056516649341226E-002 -0.192869642440032      -0.139969582077830     
 -0.742213087500127      -0.295240041085588      -0.717025043807148     
  0.617960350367168       0.458977649508085       3.741848551292961E-002
 -0.634278690980292       0.439662155990517       0.815014735736502     
  0.163299178900802       0.241092005573461       0.744777181741811     
  0.639864305041546      -0.418001087628194       9.408242335731826E-002
 -0.137035175499097      -0.908970985254116       0.982088503736067     
 -0.680762560079902       0.751196760862626       0.231981077190527     
 -9.535234498535902E-002 -0.230084247096110       0.118077769741500     
 -7.402841253763780E-002 -0.312841163384674      -8.654744500065414E-002
  -1.52275684688267      -0.128044279001537       0.102913404849113     
  0.645078819367465       0.275664249914527      -4.880413878174717E-002
 -0.246964962779993      -0.627578578774028       0.224622685660904     
  0.249877101524734       8.966766459540818E-002 -0.615696342924499     
 -0.442406309028940       3.674014722365648E-002  0.108017743774083     
  0.815759831350177       0.132006531084869      -0.125567431935878     
  0.244434418499398       0.858750316061534       -1.87057548796119     
 -0.224482133574526      -0.534576132606342       0.458390459337273     
 -0.111955358420687       5.533307437882069E-002  0.662171590214122     
  7.361010746215696E-002 -8.932876457652948E-002  0.444936685623369     
 -0.453293396062634      -0.513855428608833       0.489530140427786     
 -0.171454677447916      -0.474475215235117      -0.236351012687674     
  -1.13417607875857        1.49673089492816       0.527273119564206     
  0.337622381144463      -0.249253848063264      -0.361716596654921     
  0.442366976334695      -9.501763725874417E-002 -0.291585041549561     
 -0.292937171747371       0.171230033220502       0.161310248933778     
 -0.259149130041493       0.458076791508183      -0.236825634398704     
  0.757860956704997       0.622219256493358       0.227544749603692     
  0.228310700146821       0.313050680495776      -0.817410927099764     
  0.705235411503382      -0.264786579787767       5.102924300419051E-002
 -0.194973949156317       0.180496744318918       0.137422718065152     
  0.535930941486190      -0.655538288911449       8.615695233684845E-002
  0.225194003319855        1.01900922174863       0.186810020578898     
  5.926431867749966E-002  0.324291225878822       -1.10682273348034     
  8.021816338874434E-002  0.492421733877038       0.254028070362352     
 -5.292995495308261E-002 -0.385602441997842      -0.155905142864288     
  9.058472813253766E-002 -0.410427109642329       0.141022851966474     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.82839927194106       -5.74654734414007        4.09976559483379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.582808486602713       -11.6693088009489      -0.676836883692439     
**************************************************
     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
--------------------------------------------------
  2.519309089233826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91715329122413       2.838287737180914E-003  0.152517476175214     
  3.008420292802664E-002   8.07277462686099      -1.107669499658535E-003
 -2.342518514300264E-002 -2.419045026764421E-002   7.85251725156021     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   2.62882825974316        1.42906986629768        1.90454653731629     
   6.65945744463830        1.38602730420811        1.85586925052297     
   2.69721849071158        5.50665614621343        1.81789140786135     
   2.50059872469156        1.09285094594328        5.87748353332141     
   6.70154927360542        5.54808524565242        1.92251555468749     
   6.34636829255635        1.09899110625371        5.77940615668615     
   2.32109911873010        5.16626440883554        5.81567128831545     
   6.38000889694054        5.04624061112253        5.92268579293192     
   4.54669100651007        3.28510772732635        3.85347263369267     
  0.554182090119343        3.23352828211241        3.77559594156443     
   4.51114037120666        7.36168056442929        3.83452320099566     
  0.526386998816896        7.38592804795369        3.71586555910511     
   4.61714516573485        3.29160109312341        7.81799265566599     
  0.655694333369049        3.30900297928380        7.70924628662880     
   4.60095907441747        7.29762459647968        7.81015028811767     
  0.600757021379518        7.28936529979178        7.63957307514599     
   4.85737103870022        2.68804022441876        2.07077400422979     
   4.14524905315050        1.28884507433181        4.29404680916921     
   2.38483954024168        3.49365713217391        3.32436099515769     
  0.105432829527033        3.49677227673313        1.77397261928151     
  0.689335672713162        1.30149612615465        3.46785522209761     
   6.58673593119469        3.01046496591820        4.35577222678662     
   4.19413414515651        7.61777888879381        1.89991753326926     
   4.80088801499487        5.22572545296776        3.43401993655914     
   2.42905682507064        7.10325280181006        3.95307660355844     
  0.881956424175383        6.94622909359798        1.77093197802040     
  0.367874218584032        5.12811471895499        4.14315436672507     
   6.59542195666371        7.46264722722735        3.51258985102699     
   4.33970395496670        3.72733418285870        5.75175504900642     
   4.25160479116731        1.20641601008950        7.54209298342241     
   2.50641080199061        3.63508102145446       0.175471572897177     
   1.08656703599760        3.01820560167289        5.67644004335321     
  0.989244253594146        1.25308993767360       0.247024066129062     
   6.63650318789366        3.11720987972161        7.43217336396408     
   4.87793142843077        7.21761030976268        5.81018659911138     
   4.95174301455241        5.41959558254443       0.277132933373425     
   2.53966389075083        6.98660377870459        7.42396324685952     
  0.285511396820710        7.75988361682674        5.71831081795382     
  0.299077451745018        5.37967879689276        7.27009009259472     
   6.69283502364894        7.68219541781950       0.231627253580211     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.437724816416     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.290696680670029       5.792437613792550E-002  0.258237442598832     
  0.837226386404069      -0.313683481600315       0.206333558555336     
  0.517794157953803      -0.458204048794865       0.706930168074460     
 -0.459375666132361      -0.327892759973274      -1.653312277959138E-002
 -0.247716153283674      -0.488586337817696       0.333886819942574     
 -0.187713662242797       0.514972411550551       0.418272978868973     
  0.377860636667001       0.152255167462319       -1.16365772661637     
  5.155309492553835E-002  0.575301579611828       -1.12038485901617     
 -0.249492064559981       2.368857340121072E-002  0.349132541890283     
  2.964350180030851E-003  0.440097171742680      -3.838563540525398E-002
 -0.110261201796988      -0.554311003471624       0.171751635653230     
   1.17944186763700      -0.732591115629805       0.534445616414805     
 -0.545762911638007      -0.257160260467403       7.344636724302282E-002
  -1.13244547941832      -0.575692139559409      -0.207444974822035     
 -0.330398546429157       0.841880514936453      -0.285852145329104     
  0.337687243167627       0.846971637121616       0.201751967437201     
 -0.785865274008991       0.922078108598850      -0.716121774771012     
  0.816003353401326       0.523449288140479      -0.583384028872085     
  0.806294427071962       0.156332146049421       1.274232669968801E-002
  6.358974237705697E-002  0.207130531420249       0.637201336159598     
  4.336965032328432E-002  0.420488053874272      -0.252209215832922     
 -6.105751887629962E-002 -8.148293850929829E-002 -0.320322277311727     
  0.324419476652956      -0.260541813687259      -0.396178501285881     
 -0.264558677269174       3.036396318577572E-002  0.113610577333288     
  0.388890577277757      -0.141884189553884       0.721722573961123     
 -0.537828106653670       1.865733306072684E-002 -0.103879458907430     
 -0.243248889803649       0.516169315340109      -0.165450712320412     
 -0.709899209884845       0.590432871573350       5.921683139935793E-003
 -0.579767110986420      -1.475892694115165E-002  3.168537082748895E-002
  0.407991742101388      -1.997933788463361E-002  4.898759048689461E-002
  0.796817863339402       0.212283921909617       0.121742058826606     
 -0.156738230774537       2.552301866695707E-002  0.282273947151417     
 -0.470388684350089      -0.101510281649014      -0.644755104855223     
 -6.999454105547244E-002 -0.721457274236841       0.267127624723273     
  7.880474818393546E-002 -0.850938037705910       0.156012843876101     
 -0.382765439788488      -0.200483346445202      -0.176761018358985     
 -0.407118188929326      -0.139822735644651      -0.120553222513170     
  0.723288831614665      -0.375145659924273      -2.863088931889678E-002
  0.265630829956974      -0.319702625929472       0.549076086747626     
 -0.475792384758570      -0.185850250757283       0.160050427305695     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.8789750828745       -20.8647342239314       -13.1121821222045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.00862706291453        1.30527776798012       -10.7903649358599     
**************************************************
     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
--------------------------------------------------
  2.519309089233826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16426022615089       0.662213708113629      -1.760929020432303E-003
  2.996052970883919E-002   8.08620601093484       5.735164731614769E-002
 -2.314596330607903E-002 -2.390210667743013E-002   7.75891738128326     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16023840813796        2.04492531066918        1.55516353078672     
   7.43456215845265        2.23389184789054        1.58161227306335     
   3.45842019054974        5.94361914350958        1.49126649704583     
   2.83554722931374        1.22583564583622        5.45937460760805     
   7.49831755242725        6.32105916316724        1.64466656839221     
   6.81356448740447        1.73658683561028        5.33486909502394     
   2.66899331036338        5.43681800973071        5.46373727924477     
   6.88723346394908        5.81945001153202        5.34434999967120     
   5.04049528729524        3.86452906836308        3.51760040567697     
  0.974439644804747        3.51158678157346        3.44692641245587     
   5.12708891230725        7.98885721131162        3.50902825261150     
   1.06773015850348        7.65619929174410        3.48012303323570     
   5.11544060431970        3.85295337552207        7.36940857813452     
  0.789327811171540        3.48957036572272        7.27640869450673     
   5.12388061832034        7.96685051444206        7.53273213493999     
  0.932292468082131        7.62937281060288        7.43078453782339     
   5.31241297662819        3.60974329954498        1.60321522445064     
   4.58452424326221        1.65144597739700        3.75199090848413     
   3.25085474518854        3.96287842243451        3.16373284626756     
  0.609644409598542        3.69135734552743        1.58107372790687     
   1.33493433897395        1.60657379704412        3.02605354579413     
   7.01974159876937        3.80261374211371        3.89984740957883     
   4.64478773946439        8.09947017144905        1.65646801483149     
   5.60864227650125        6.14528439112820        3.22786894015902     
   2.91824125125821        7.34771926119208        3.93452547384645     
   1.32873890695490        7.20953447479697        1.57221489682658     
  0.562676024388809        5.53950998006321        3.72286451808869     
   7.31923334053184        8.45827131851225        3.33501714293042     
   4.79439374819394        4.23841134686121        5.50035895525848     
   4.42205919623211        1.63886977081045        7.25309488848234     
   3.17518803763955        4.15326549084327        7.65035998507087     
   1.44252559705013        3.34699603255537        5.36273198712574     
   1.21848088119025        1.77819977044236        7.68766988564862     
   6.95770145156642        3.45020653129726        6.98686554927588     
   5.46450034701754        7.90706459528479        5.42402122465621     
   5.50419480883096        6.03894814517833        7.76306961274533     
   2.79308258762682        7.21559390534508        7.06843782463457     
  0.737279248949789        7.93643530763625        5.49722976847261     
  0.537095837483746        5.36883962363643        7.06609467596225     
   7.25766728729608        8.45336826040842       6.701186708840406E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.284244703784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.548353149636824       0.278921742875642      -0.408717100522898     
 -0.464438306370017       0.223783960346370      -0.348593542136079     
 -6.328581796425815E-002 -0.156659226190381       0.269940558155874     
  4.683851306354501E-002  0.366973822789044       3.759563825498610E-002
 -0.995042937873154       0.539970371097149      -0.576873647835024     
  0.247408741430506       0.499827203227488       0.360527010411838     
  2.926838437631979E-002 -2.509980561196834E-002  0.204286760589798     
 -0.259065343047953       4.291015641530994E-002  0.432869185546243     
   1.18736074307302       8.966526937637498E-002  0.367934992158792     
  4.521693574415624E-002  0.469080253618606       0.840752093645494     
 -0.150564185155172       -1.15991912992305      -0.103128506969055     
 -1.369020452597778E-002 -0.782089489585205       0.713473661414092     
  -1.06836355226019       0.272075345735332       0.285714839177996     
  0.537494075902294       0.944627088531877      -9.732636032775133E-003
  0.186898383479935      -0.781648949504395      -0.268117429698555     
  0.792130529321167      -0.900376861404479      -1.729813247228929E-002
  0.617791922123174      -0.407139833431928      -0.538705996675079     
  0.195539592028874        1.10235756502309       9.568664479511749E-002
  -1.40007134066863       0.857210576251534      -8.035907969857273E-002
 -6.558095151200932E-002  0.188579359077287      -0.451235367952966     
 -0.354571784663760       5.567614630567024E-002  0.896236080557888     
 -0.342602986542615      -0.814256627828630      -0.396240589754452     
 -4.343011880051847E-002  0.339345355966234      -0.550042082798147     
 -0.364275689431293      -0.183919409183976       0.105273479926890     
 -4.117930960779798E-002  8.706347113760680E-002 -0.362784012062775     
 -0.187388696077382       0.247865637678217      -0.267525350648022     
  0.694260953936646       -1.22847460969278       0.498695410387934     
 -0.265975235741545       0.710518118894664      -0.894738607021038     
  0.303420318530395       2.839202536721944E-002 -0.657179029819047     
  0.571423006870099       0.152089329796695      -0.592618525108172     
  0.343331379682278      -9.962541879495222E-002  0.298461621284757     
 -0.337485814359572      -0.495691986551622      -1.211192255308254E-002
  0.652034225077274       -1.98996903351987      -3.740766495170311E-002
 -3.932604305359116E-002  0.573272595879853       0.585344779836261     
 -7.603787758832677E-002 -0.846154967415146        1.07854539412806     
 -2.245839849960768E-002  0.495682832249182      -0.316608106381534     
  0.306910772754259       0.660439610807222       0.197948673012263     
 -7.189602241950305E-002  0.384739329011903       3.312100908692210E-002
 -0.338971861928333      -0.170695744759727      -0.245300908172818     
 -0.354090359194213       0.436970754318255      -0.160565709860415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.75300440141675        9.72173911520200       -11.5200141615147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.2809769471067       -1.83130625080749        3.30918225338718     
**************************************************
     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
--------------------------------------------------
  2.519309089233826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17082981025172       0.664704341023793      -4.747894421407821E-003
  2.998393988224022E-002   8.09487026822147       6.033809848114917E-002
 -2.315174493607147E-002 -2.390807718447666E-002   7.76085548119587     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16067461650047        2.05601015236530        1.55468729545578     
   7.44539434157897        2.24706770854712        1.56807711276033     
   3.46291083919566        5.94593765667185        1.49490866224731     
   2.83348412923702        1.22449786841360        5.45843834083227     
   7.50145087318192        6.32568954179527        1.64266323028461     
   6.82059366636921        1.73930749670897        5.32810753117689     
   2.68410657414584        5.45496264603524        5.47446533677845     
   6.89667231314442        5.83122718682580        5.34172181083671     
   5.06034422039108        3.87631048963641        3.53420886081883     
  0.975945727963774        3.52561371195735        3.44764960313919     
   5.12183856280588        8.01326986686273        3.50553765338515     
   1.07507927557075        7.65314451309367        3.46528989796593     
   5.11374521136316        3.85881905397698        7.36218846397167     
  0.789165517313008        3.49513155841354        7.28543473680752     
   5.11799158464540        7.96411462787375        7.53669329117910     
  0.928411269268764        7.63377518918749        7.42366878000799     
   5.31596665293755        3.65184393057771        1.59164059811552     
   4.58409016374139        1.70228380888124        3.73612678255972     
   3.26000093806088        3.96272046737150        3.14751299285002     
  0.607131316246098        3.67198966600922        1.58305099694500     
   1.35089725967486        1.60336236149207        3.02390766626299     
   7.04989016247475        3.77081392503510        3.90013410867264     
   4.62258760048477        8.14736071237853        1.61623949147581     
   5.63145854553554        6.17618274446179        3.21918444357591     
   2.91139134772167        7.38321912974109        3.94046252401855     
   1.35172669720202        7.22097466896008        1.59239595977994     
  0.572986101880905        5.53990968784608        3.69261079807856     
   7.35484359071504        8.47249454839579        3.33637871023853     
   4.83096311034015        4.27312150480294        5.49229445061767     
   4.43963740453188        1.65137534494688        7.23177868801014     
   3.18402978703059        4.15600484843592        7.63397594886356     
   1.42815114358467        3.35726264850876        5.35393742850082     
   1.19632855766306        1.79269673243889        7.69838685272908     
   6.99034603378434        3.44542767473063        7.02201150553742     
   5.46455185062651        7.92437796108192        5.45823425223780     
   5.49792707131615        6.03937662689370        7.76079608763041     
   2.80672297873728        7.19680545591637        7.05859149386373     
  0.736686268799212        7.96144133551436        5.50355614792182     
  0.526188196103208        5.37250732023603        7.06506694314427     
   7.22230580740006        8.43050919692093        7.80339019628020     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.263270557058     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545838337761283       0.327239129480847      -0.456947741137213     
 -0.535330035296015       0.153625578136468      -0.255997136403870     
  2.284745699527143E-002 -0.190025355468190       0.200658191100606     
  4.979122395942176E-002  0.473337204962875      -1.515450401542282E-002
 -0.905782155477127       0.524911836177741      -0.709892813422265     
  0.264227410364617       0.520156073364356       0.534200015776902     
 -6.791668731543968E-002 -0.243973510312185       5.154366550328123E-002
 -0.186005818762794       7.307794657870736E-002  0.464517627924991     
  0.905769628377018      -8.897401816923697E-002 -0.103583289392599     
  0.146104724201318       0.198858127038923       0.798816651064318     
 -0.200379273459104      -0.818176820377525      -0.106705741798601     
 -2.828973265195485E-002 -0.464600619453723       0.956485483407234     
 -0.701759790804846       0.167414986644792       0.431231022208930     
  0.456081631290668        1.03828564265761      -0.172661441334712     
  0.242804421035410      -0.432739280029685      -0.592009438662571     
  0.721751029721538      -0.933830482688649       0.148893085707872     
  0.650055518377569      -0.447140032059602      -0.344475541077708     
  0.422916504486030       0.405043464364900       0.164418328252391     
  -1.24001667046969        1.03485374830027       9.997076299841430E-002
 -8.454319801858730E-002  0.487235639341563      -0.435272211477147     
 -0.396338299977117       0.145066688017277       0.926419373955608     
 -0.547348131668892      -0.501037985272629      -0.403519449979765     
  8.346655351696819E-002  2.691861226278184E-003  0.202952197737454     
 -0.478227307156931      -0.122481185068143       0.151263986078174     
  0.220948320768002      -9.104785444610874E-002 -0.343880799082260     
 -0.305969343769399       0.191172985539637      -0.710982034517134     
  0.640022014486714       -1.20234637885170       0.694493864724136     
 -0.583293704735422       0.653456461305019      -0.935904686994422     
  0.236603906481103       4.418230081740360E-002 -0.651240721131345     
  0.471008481174780       9.133818601670472E-002 -0.535193531182419     
  0.219335861322382      -3.646829253803226E-002  0.295201250841813     
 -0.190219944701460      -0.416585233560118       0.111723918665260     
  0.908087343579369       -2.29742979753144      -9.082155610196575E-002
 -0.433060655940351       0.625609214229994       0.361481210098524     
 -0.145659601797801      -0.868224535510387       0.462549891928087     
  2.053741085223632E-003  0.564439991620102      -0.237752983461228     
  8.799819736301620E-002  0.832358182749411       0.301612561206654     
  4.940712074112191E-003  0.258956728825237       5.716451678788717E-003
 -0.283213796156046      -8.946370682090937E-002 -0.212895011604087     
 -2.675259957685900E-002  0.413007890667414      -2.370478508873931E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9762989623509        5.77554443599468       -14.1937217701587     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.3590072599577       -2.22308062479910        2.74838094474496     
**************************************************
     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
--------------------------------------------------
  2.519309089233826E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17755305630839       0.665185881769200      -7.522415641193426E-003
  3.000641292908486E-002   8.10320863812431       6.323126838673340E-002
 -2.315171430130262E-002 -2.390804554891916E-002   7.76084521190468     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16181053993849        2.06738887662219        1.55166319927581     
   7.45539013218536        2.25782344547949        1.55376460755503     
   3.46833300451854        5.94727908000752        1.49905032820411     
   2.83145018467389        1.22372275773916        5.45632536693100     
   7.50403784819562        6.32939344076935        1.63870530726459     
   6.82846142745490        1.74098553402335        5.32026724458123     
   2.69932963185956        5.47131023972773        5.48339504548639     
   6.90600849174028        5.84244126525019        5.33915594939886     
   5.08536669129984        3.88563247166276        3.55028550252415     
  0.979469649423226        3.54114324280478        3.45103746252448     
   5.11660892817925        8.03274360405912        3.50075434129888     
   1.08221415243709        7.64562279267867        3.45321333026475     
   5.10907736520566        3.86364878040237        7.35565631847635     
  0.792159450040216        3.50540266034102        7.29094356868377     
   5.11424053187140        7.95703310154240        7.53610449212428     
  0.926508449271497        7.63568472872367        7.41655473343553     
   5.33122250989545        3.68715034317675        1.57480661209631     
   4.58985465521774        1.75988130589006        3.72290992451773     
   3.24552333292219        3.97504994444684        3.12937019133808     
  0.604243531954291        3.65725621341087        1.57817172432480     
   1.36432034093641        1.59722652052414        3.03533138549437     
   7.07176546837819        3.72810992406060        3.89412058558439     
   4.60227343147477        8.19343880404462        1.58091701669751     
   5.65005335976726        6.19986894535674        3.21187764157568     
   2.90948480249642        7.41933771496024        3.94174891822100     
   1.37013105692669        7.23629207446415        1.60034449319444     
  0.593612681557581        5.52420352973160        3.67158770680915     
   7.38314287160476        8.49564307749051        3.32580025605156     
   4.87153306813709        4.30648604220033        5.47267195800883     
   4.46106345485582        1.66311537479870        7.20029468304971     
   3.19606858496838        4.15934163034103        7.61972972019658     
   1.40997728097229        3.36112060654197        5.34539505545194     
   1.19130457475978        1.76858269496164        7.70388201937208     
   7.01533926354191        3.44831709330090        7.06033237962989     
   5.46196811770399        7.92502196400203        5.50083006334678     
   5.49209723875318        6.04622731641706        7.75089213892930     
   2.82514174282404        7.18766041478038        7.05335745103802     
  0.732551609933665        7.98992506369656        5.50673066953744     
  0.511338705925583        5.37801013093705        7.05795304400865     
   7.21230560580373        8.43759083141530        7.77922180076117     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.337745393466     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.460236735749640       0.364675907735796      -0.469918920600428     
 -0.545520752388392       7.784960513829245E-002 -0.198404412337626     
  6.805846324276198E-002 -0.187305218358585       0.148023427092965     
  2.271058889744982E-002  0.584173142701843      -1.776610191323891E-002
 -0.815822918364352       0.503218100781600      -0.823869357966466     
  0.225335312263755       0.492946864809677       0.762479305384361     
 -0.107094866473090      -0.407103754342138      -9.793513821417044E-002
 -0.150656421584564       9.534079443626862E-002  0.526578201596486     
  0.352315006388113      -0.248862394545272      -0.650641330098033     
  0.273676434452682      -0.145482450153435       0.637139835130283     
 -0.243501256554916      -0.444154322395266      -5.118855333839736E-002
 -6.017919592921029E-002 -7.872095015850090E-002   1.09497631368646     
 -0.286616164498783       4.529573559984919E-002  0.472157470983748     
  0.493238674256026       0.466651285687659      -0.182303606244698     
  0.266832461848503      -2.083658348342125E-002 -0.901120438289642     
  0.634437211776339      -0.803638621878364       0.262818268234645     
  0.548417189776939      -0.442245082349840      -8.116222541002827E-002
  0.620184882280571      -0.302261159280839       0.226757314416396     
 -0.731944931445635        1.11445845774279       0.275164614567969     
 -5.178231270085162E-002  0.699475742611329      -0.385956869962481     
 -0.381857239215368       0.297820275622071       0.852930085291955     
 -0.666228791157012      -0.140364216042572      -0.412704391901385     
  0.201819780636881      -0.308854847363021       0.815079854683430     
 -0.551496143770118      -5.262817348030278E-002  0.157450132267283     
  0.449734270539798      -0.300351462508652      -0.304194120324829     
 -0.392940363815493       4.051943863012717E-002 -0.925934993978547     
  0.474632430225164      -0.990818627089696       0.786865157499244     
 -0.820724966569206       0.443163823355685      -0.877463664908376     
  0.108262516661197       5.546944290711773E-002 -0.480209186997172     
  0.385083010161508       6.118630724165131E-002 -0.424378205038720     
  4.938999877239662E-002  1.419311325138338E-002  0.251062533391921     
 -5.705539335302565E-002 -0.293565890869588       0.317469899052276     
  0.917374782438006       -1.75510066392852      -0.246538902879069     
 -0.691863062965291       0.639939114664593       6.015013639592891E-002
 -0.136071445388914      -0.807118376964347      -0.211029080415888     
  5.278163525712006E-002  0.534360550997246      -0.109021662603144     
 -0.118774406542009       0.881633574145406       0.324277780632920     
  0.102841354447777       4.655038941204893E-002 -4.759678864941329E-002
 -0.166268600103234      -6.223203157198369E-002 -0.141012599741440     
  0.233013239213079       0.313783822681272       9.968978994915961E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6317505273348       -1.76863766275059       -17.0255525533217     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0005900507544       -1.97740868357314        2.05343060361956     
**************************************************
     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
--------------------------------------------------
  2.522249220081373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17096937571212       0.606448271819017      -2.246367109429114E-002
  3.017821861593141E-002   8.16404104374976       8.169535399383129E-002
 -2.298873480314356E-002 -2.373974175875104E-002   7.70621173459503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.16782266568781        2.15856956424574        1.48131730244137     
   7.41165879403867        2.27248627053783        1.39512827579007     
   3.48183606561441        5.97889530312246        1.55283274629570     
   2.79884611260059        1.26670142345386        5.38544258847298     
   7.34184087821977        6.36076240701346        1.47670555260715     
   6.86902424928959        1.74632297905166        5.30521459925769     
   2.84187628807507        5.56612515086730        5.43864542721831     
   6.93727044988008        5.88241480036357        5.34497673968420     
   5.13666383838208        3.93777564749251        3.38683908487277     
   1.06680567416781        3.59405827955498        3.58901311441006     
   5.05924023355624        8.00632954731077        3.40055198992939     
   1.03272368293985        7.60793383254479        3.46008800131720     
   5.07332761823614        3.88175937281095        7.26032325217703     
   1.01053008391209        3.50107423529624        7.27449174743507     
   5.06482356270033        8.07087600408954        7.27692748592404     
   1.02255105401708        7.50383012596927        7.33095285296160     
   5.26154876115771        3.60710143248189        1.42625809931084     
   4.79377717535716        1.76558665974599        3.81253161381580     
   3.34301299819171        4.19214985644449        3.26730443980503     
  0.845262151853436        3.70196827934830        1.56717003280506     
   1.60515921409307        1.67396361779164        3.18976253823091     
   7.05503649656051        3.67017280169978        3.62781949124826     
   4.60911899143946        8.30403104480983        1.49311465964509     
   5.49441922936972        6.18784339939505        3.00383814019177     
   2.91871759730407        7.37931804916601        3.75145011938024     
   1.20619345435514        7.10275031174383        1.63256918371055     
  0.612289638967664        5.43069792395575        3.88758527811428     
   7.36554673164051        8.53625265747142        3.09128274275133     
   4.84727720312364        4.41160340426069        5.38565109964757     
   4.80213802965442        1.73904275045283        6.88874365218445     
   3.21719978932111        4.08261988746972        7.61796942965518     
   1.42640273116265        3.27086377699952        5.37791742277311     
   1.52173304423661        1.74359310246955        7.58506135701145     
   7.10252240155013        3.62136102924541        6.85714454655183     
   5.50995892955355        7.79109595859574        5.26119265876740     
   5.52895365105443        6.21688344655696        7.71176608222203     
   2.94219918918336        7.40882942937374        7.00302416995490     
  0.796874055989451        7.88685423678838        5.39330621634715     
  0.656417002783731        5.44656962351729        7.05636518378541     
   7.33346052185800        8.56224022544386        7.57732590896100     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.487593512888     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.659356245807055      -0.334315347913393       0.955887926432640     
  0.211270519791778      -9.492032920347480E-003  0.754952265313634     
 -0.580191173414079       0.564352515828522      -1.075683786812491E-003
  0.335610355654082       0.386607795135156      -0.938015181359734     
  0.958726534815347      -9.332589568321431E-002  0.538150808625258     
 -0.150616112603885       0.200762262690956      -0.712068509119854     
 -0.787465002538290      -0.229801715541549      -0.544758440648089     
  0.190702686202864      -0.528693522506916       0.169512206982745     
  0.972202430724843      -0.621014004203004       0.941710349545924     
 -0.328675933023602      -0.800347608589161       -1.66541158704070     
  7.321812805974072E-002   1.25696273205208      -7.809952372569542E-002
  0.195370607528522       7.742433353023294E-002  3.677885790744124E-002
  0.692771052808710      -8.602455418711294E-002 -0.756787634169494     
 -0.108375148545780        1.40593357550584       0.144756783921007     
  0.426267108158404      -0.836205253803744       0.675698826283416     
 -0.141930734903530       0.369712404572172       0.163046106668138     
  0.951173465929647      -0.172245203251976       0.390352591343719     
 -0.170900539505545      -0.381163984507632      -0.495238257846211     
  -1.49292491829165       0.342775197097876      -0.699410564393366     
 -0.627771341912105       0.273514513480967      -0.215890913699749     
 -0.709536346108687       0.376937913535183       0.308764834797744     
 -0.197332035239205      -2.597464074466977E-002  0.100917066952854     
  0.159107770128730       7.706869766695479E-002  0.143408369046556     
  8.196175020982352E-002 -0.499083680987420       0.417148987633078     
  0.512435861159361      -0.240309302022075       0.286994488419980     
  0.669435679074463       0.213690324464085       -1.33189638413244     
  0.160721346596190      -0.183359867609960      -0.124256789129628     
 -0.502736389743727       0.300772548219751      -8.734594573045440E-002
  0.912176676029182      -5.974962436276604E-002  9.096956276741830E-002
 -0.239626061740963       0.155550072699865      -4.287781370689869E-002
 -0.219183856471310       0.575343790238125      -0.425830656209132     
  0.246752392523625       0.243199501832927       0.761156333562425     
 -0.587866845942281       -1.15290858177812      -0.379270810533101     
 -0.708805595142341       0.199965682668884       0.747725563548046     
 -9.806259600537226E-002 -0.291200902441293        1.18184599247213     
 -0.333912866019804      -0.159677576235815      -0.826574860983017     
  5.230746937499266E-002 -9.360034174829275E-002  0.205973359982504     
 -0.219330926304893       0.391894916788762       0.538375842909306     
 -0.236917115513594      -0.469070377890313      -0.330384951892017     
 -6.134595825864562E-002 -0.160771632272242       0.133156263141461     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8189579224995       -19.1856089038014       -11.8014386202296     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0337217457109       -6.02848715525500        10.5981182075415     
**************************************************
     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
--------------------------------------------------
  2.522249220081373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16407628436197       0.599405608348445      -2.212514213121458E-002
  3.016591568212227E-002   8.16103083867625       8.206089190686915E-002
 -2.297006499769646E-002 -2.372046203918783E-002   7.69995330084144     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.17152441738936        2.15868742793089        1.47982924392362     
   7.39844347358651        2.26467197328703        1.39181919665938     
   3.47452481191483        5.98544621243975        1.55616805633556     
   2.79813364219785        1.27286051985767        5.37310935789321     
   7.32494109874029        6.35656724917203        1.46486905358829     
   6.86648882089459        1.74426207314044        5.30484712381471     
   2.84629416025995        5.56580815884310        5.42534705272684     
   6.93528881607856        5.87382185780468        5.34521861397075     
   5.13820394311043        3.93834029528870        3.39040036694945     
   1.05940371164207        3.60153221497422        3.59056129566382     
   5.06336132633644        7.98917765011642        3.38390235577808     
   1.01800339965788        7.59983679649182        3.45800732960564     
   5.07651677734725        3.88658990324429        7.23834429854630     
   1.03173816084786        3.51118741152605        7.27379616203741     
   5.06124783323683        8.07624351421609        7.25997847988075     
   1.03531428141526        7.48755635025772        7.32422242777885     
   5.25270302375721        3.55438836111892        1.38708223523509     
   4.76970077181892        1.75891095625729        3.80339454274123     
   3.30021217415524        4.15512198673840        3.27276848632790     
  0.859929827009916        3.68476840084072        1.60159438941005     
   1.62589000270252        1.65378467307356        3.17263227846806     
   7.05122813250631        3.68471192221962        3.61848668362047     
   4.61726477786663        8.30528500066325        1.47960918217498     
   5.48281840086775        6.15754121517996        2.96617774945568     
   2.89881039608079        7.35930868152374        3.73333970165728     
   1.23758999138373        7.08236249541756        1.62736052424274     
  0.593973772811766        5.39895885389021        3.88892082927305     
   7.37271317652637        8.53375403930427        3.10323447115887     
   4.84053533133235        4.38294449115556        5.37228971656039     
   4.80735020879304        1.74475504161081        6.87917263482635     
   3.23591207998185        4.06776552383080        7.62359639609713     
   1.46086769705699        3.26280678397604        5.34365975468798     
   1.50246131892423        1.76581829935905        7.57117681275991     
   7.11755851900956        3.61764334848436        6.84872391466037     
   5.50941872699273        7.80499691895798        5.29640244828866     
   5.52017840380834        6.22431957051517        7.67749786138953     
   2.95952067118955        7.40957806683305        7.00554802413489     
  0.789442738387508        7.87200137942534        5.40300883960335     
  0.680508560351003        5.39755963048208        7.06115829457967     
   7.32288224215915        8.57190117591815        7.56517604737790     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.338904457480     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.543047621422323      -0.361031883956520       0.962049335913032     
  0.327855395274130       0.121765734240822       0.620066977982703     
 -0.684097258215158       0.343041295692766      -0.154797900466671     
  0.351367046259026       0.374304304284637      -0.957095001041549     
   1.10862699604021      -0.169786971183555       0.442807620990536     
 -0.132723928303971       0.230602238775295      -0.631730532810811     
 -0.778598278833108      -0.315863064691004      -0.494066069687518     
  0.177006181392502      -0.517182037218485       0.251463466504770     
  0.339701270099467      -0.725414333915307       0.597899779730885     
 -6.022762381660062E-002  -1.25419882273731       -2.04704943365114     
 -1.483056642064085E-002   1.48359615716545       0.210784936792328     
  0.636579259920982       0.136614748275561       3.147750173096261E-002
  0.721191628244693      -0.278058830465665      -0.573463690987244     
 -0.179918204825489        1.15259495619411       9.074772967512593E-002
  0.412389700095620      -0.811753309709265       0.706038442177631     
 -0.253344089746436       0.507844127713629       0.223758336588807     
   1.12705140768332       5.043316979239797E-002  0.914987076380485     
  5.544661326136589E-002 -0.507466905478318      -0.550459474156562     
 -0.757831754297302       0.505371079804414      -0.730262515345466     
 -0.756304808580992       0.437908307212448      -0.507327510539520     
 -0.912125354389456       0.341757768958598       0.490140002941252     
 -0.250359162071664      -0.101525627149408       0.160499868440905     
  0.243682007927498      -3.261156325871038E-002  0.360132174119804     
  7.751522608373139E-002 -0.328210294135064       0.689074380823466     
  0.721329031195865      -0.309327484794344       0.410816499409518     
  0.293699644116671       0.231630867580673       -1.30018765447160     
  9.951258956815225E-002  0.314944922901989      -5.922336197458040E-002
 -0.850946578814512       0.202572303413609      -0.203403657141012     
  0.937477627821493       0.125504349353683       1.035267585202498E-002
 -0.266531928038830       0.147517601286756      -0.129328557564523     
 -0.487803770270844       0.758209032833269      -0.583403711853349     
  0.148185366946138       0.320029840096798        1.29253061326721     
 -0.406708859728578       -1.46863764010432      -0.346333034222149     
 -0.772217638986007       0.296523644964668       0.673173421116299     
 -0.127498935241511      -0.476652674459960       0.449982759237454     
 -0.173397571999768      -0.344282631408180      -0.672334932117374     
 -0.118131574986501      -0.127075496819286       0.137305189862804     
 -0.146211848460045       0.292668408313093       0.417273941073009     
 -0.365055082192327       0.130786948845754      -0.420893053624686     
  0.147606675709064      -0.373088042833252       0.238388730707855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.88109223407913       -11.3955064032587       -7.76975005216317     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3788653660832       -7.33671213203528        11.3920417130420     
**************************************************
     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
--------------------------------------------------
  2.522249220081373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15684724261657       0.592132431685398      -2.040275675961655E-002
  3.015985567385737E-002   8.15779111769079       8.003781838631931E-002
 -2.295169011383768E-002 -2.370148687586146E-002   7.69379372978152     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.17639287171234        2.15785961470496        1.48005424860148     
   7.38510771100739        2.25608559170388        1.39039040696867     
   3.46593195950905        5.99019892066061        1.55793257601175     
   2.79847224168435        1.27858458928334        5.35977474772515     
   7.30930344401237        6.35154068519109        1.45317378571207     
   6.86384433413259        1.74232596456366        5.30395251661644     
   2.85031159972393        5.56472954153552        5.41086272619282     
   6.93367950948366        5.86432145804155        5.34538361341086     
   5.13986946505374        3.93590238806579        3.39728910627089     
   1.04937760192146        3.60218165586216        3.58135522154185     
   5.06738573909962        7.97816718837725        3.36723206511705     
   1.00690780085999        7.59352296405549        3.45348203021723     
   5.08399357360677        3.89120156725942        7.21358785458343     
   1.05176993367019        3.52598093923223        7.27392869612414     
   5.05768922447849        8.07825962381551        7.24438425045441     
   1.04748562827374        7.47436750640041        7.31884566483702     
   5.25909579825229        3.50015444484180        1.36268967095409     
   4.74760510646113        1.74358960129609        3.78370449147720     
   3.24506608756753        4.12754219839695        3.26688962946632     
  0.860650833775011        3.67307507031929        1.63032804150162     
   1.63291115842252        1.63949637725168        3.16273578615489     
   7.04365661963305        3.69863266020148        3.61083254903109     
   4.62869568410713        8.30603662330896        1.46977837072897     
   5.47269725780247        6.12329365116859        2.93590662563436     
   2.89122438493920        7.33374814257204        3.71994242926577     
   1.27264806659816        7.06519889036375        1.60353553878035     
  0.578361958579352        5.37408687629819        3.88779897236740     
   7.36826462089933        8.53343036346061        3.11002349282629     
   4.84768498884846        4.35858304882670        5.36255999195680     
   4.80743286916320        1.75392621234920        6.87168731685227     
   3.24742339447084        4.06561742205022        7.62056240223912     
   1.49315493330890        3.25815672319177        5.32609983893195     
   1.47651164358989        1.76333119106950        7.54999007596132     
   7.11610535766947        3.61538225965378        6.85294973956379     
   5.50528252689844        7.81135442274387        5.33683368533897     
   5.51001779898502        6.22682687681650        7.63347649350141     
   2.97493385893965        7.41125808497804        7.00864738876026     
  0.779078010350724        7.86084043508446        5.40860441848446     
  0.699553930372205        5.34678840867302        7.05807230943896     
   7.31298773730815        8.57810281618562        7.55676788603999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.256486874037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.376176366005462      -0.372661955571894       0.808573896144051     
  0.420165843027721       0.203191678306832       0.453564410083439     
 -0.701678812493694       0.146336478976324      -0.317777921097818     
  0.328083333744373       0.342391668998034      -0.849461642042179     
   1.14137375018535      -0.218980356480600       0.344307282165602     
 -0.109758434820014       0.231106738813441      -0.477191499279797     
 -0.746734336402704      -0.427929428555538      -0.428632615528897     
  0.141542003281193      -0.475656077836384       0.318769400378496     
 -0.253139309371820      -0.757380363721552       0.257512631297418     
  0.226495728185343       -1.53982279287137       -1.94924543228394     
 -4.961004418818207E-002   1.49156765417680       0.416777048935958     
  0.979609870842508       0.131363868917447      -3.272115304463064E-002
  0.686518024908608      -0.474432814162043      -0.153222598431330     
 -0.142229836237181       0.346064240585553       8.353498973178630E-002
  0.366250278683059      -0.718745400185747       0.797055010329907     
 -0.317944655991119       0.702629803398917       0.232136584868471     
   1.09731909891407       0.289366625837063        1.11701932705445     
  0.221211704541274      -0.535148991525985      -0.525040399439212     
 -8.597509826311713E-003  0.590634674364099      -0.665192496089683     
 -0.817008641092321       0.538060123831146      -0.810081957136010     
  -1.02526820544229       0.235085516577849       0.566742934484219     
 -0.205102094857038      -0.193171184063069       0.262768794496527     
  0.289639002169334      -0.127024145044368       0.505316215554815     
  8.803317554111237E-002 -8.733675708713118E-002  0.885014980187260     
  0.718494211106779      -0.266777025428213       0.465283142114154     
 -0.122487804152032       0.289805826321304      -0.987571899612759     
  6.629833644508522E-002  0.729268396315682      -5.832266385105518E-002
 -0.984078763023118       5.674407716765741E-002 -0.260452433849070     
  0.815905340442952       0.269092404750269      -0.184268019283999     
 -0.282410508989825       7.555262320877945E-002 -0.224327222451783     
 -0.600692183937862       0.804743163093787      -0.617794329696494     
 -7.539417665713661E-003  0.422895579236873        1.36135934315967     
 -0.214019434079316       -1.40716818433278      -0.195176991515572     
 -0.744672893565357       0.367909067612497       0.534191229818351     
 -0.103265438603836      -0.552418141243294      -0.314915910458309     
  7.869358614207577E-003 -0.503438732388609      -0.417323194134210     
 -0.262110029863639      -0.173576935904577       3.208411938315477E-002
 -6.153286198647130E-002  0.181819562561650       0.228377684872443     
 -0.518787685256716       0.963913353822695      -0.488416040119672     
  0.282706087063103      -0.571221996900347       0.307676145884812     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.01647881357223       -5.57961300575594       -4.81236144030009     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.3786865624553       -8.27871117214354        10.8284803433356     
**************************************************
     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
--------------------------------------------------
  2.522249220081373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01294439428482       5.708987014210496E-002  6.390413393339583E-002
  3.037954742241845E-002   8.13247814845078      -2.563136980097959E-002
 -2.315579135265398E-002 -2.391225579163662E-002   7.76221190834836     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.24191086643231        1.66177614332809        1.30682933338091     
   7.36279483920598        1.80596156109385        1.45084403069942     
   3.27185952527635        5.67970307763641        1.28361040092389     
   2.96955100860336        1.42940956464025        5.33250582986908     
   7.27034008641174        6.02239112825135        1.43508280169540     
   6.81861307412259        1.49620333670116        5.26550302082688     
   2.91600661580034        5.58604002528067        5.27257541375911     
   6.86008622876399        5.45045611439494        5.24113215767810     
   5.10722979419964        3.48854722397070        3.24217241902290     
   1.10385585914935        3.63429077156600        3.29258352224971     
   5.15621261890427        7.69056677579702        3.28365524339171     
   1.11178416771648        7.60799998670028        3.37109092572203     
   5.22053836161390        3.59187808002753        7.17774994085249     
   1.16092430468935        3.58771279553432        7.19236449349553     
   5.11411478776657        7.63183269170543        7.16001125077324     
   1.06688659453610        7.61064227329194        7.09008971201109     
   5.42626747900881        3.27691443424609        1.28753625905752     
   4.85560084264570        1.39007910532861        3.53186585947487     
   3.10660884530887        3.93420060082729        2.81348088819197     
  0.752341165713441        3.95549481696656        1.43972936816365     
   1.46938409508392        1.83041745199295        2.88085287525722     
   7.20444633552285        3.16454202060028        3.62760729519002     
   4.66129356483861        7.76737873458831        1.25461428327689     
   5.51011003982604        5.69058612215704        3.08536066173738     
   2.99544339291165        7.35268533649085        3.66813090321082     
   1.30457667472545        7.23259816339504        1.42073781623051     
  0.799583567549337        5.54887781206594        3.75569307502280     
   7.19888080655167        8.08851368480629        2.97466572692086     
   4.76203070953917        3.88482560547663        5.19190470585052     
   4.76422406225258        1.40954631674863        6.94435502410900     
   3.27259951294544        3.81512288275020        7.45393742444208     
   1.44206524317965        3.24798030014724        5.18783079214652     
   1.39377203922651        1.60150280057138        7.50550503551301     
   7.03239838934688        3.32083979680920        6.87261468303596     
   5.49082021666658        7.53792866694569        5.21323767824054     
   5.35304529954903        5.72496864924325        7.38007201702024     
   2.89109998030743        7.33408546098126        6.85886131675269     
  0.840731995289477        8.11102103922314        5.10997792283299     
  0.780908164857589        5.49738515731140        6.85058657047457     
   7.24979289076145        8.02825808256468        7.58339977789947     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.560287322711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205189823537410       0.383983899043283       0.230676597177748     
  0.445096174330133      -0.105988487716596      -0.274563698375836     
 -8.739602977843025E-002  0.398767228064143       0.222202856417699     
 -0.290652167772702      -0.104864427622333      -0.675189888598886     
 -5.903873783439438E-002 -0.472167773078545      -0.409458556600999     
  0.733947943489344      -0.484389566677732       0.175784484556093     
 -9.691760856995169E-002  -1.01135660109027      -0.493340663263541     
  0.272063813702923      -0.169596909954443       8.602018719289639E-002
 -0.204744667965422       0.934444068284266       6.716689260753410E-002
  0.583169095698494      -0.355249693161486       5.159387865424182E-002
 -0.367324240670232       -1.12451776632038      -0.403938950191902     
 -3.266079223543636E-002  0.283403202442261       -1.66314877333076     
  -1.82791195258392       7.176119924240061E-002  3.007408209490612E-003
 -0.494872392711570      -4.312310576070050E-002 -0.182850543306094     
  4.543459821000670E-002  0.249584391170467      -9.212497379257246E-002
 -0.614045306757001       0.339285797683851       0.677875504210117     
  5.219229572831481E-002 -0.268227541751456       0.663021541533796     
 -0.421857145496673        1.16110909273336       6.761481293728663E-002
  0.154825556790368      -0.219380146507485       0.865782784706070     
 -0.281139514870222       0.296001469910828      -0.577350259508756     
 -5.265294264192114E-002 -0.915357874702534       4.697121567895437E-002
 -0.737693304005707       0.751750381359454      -7.294573323690079E-002
  0.182013423101386       0.144255269814225       0.854280504745742     
 -9.444931887446094E-002  0.503620620447297      -7.086765411014587E-002
  0.281356311953304       0.137900044454459      -1.163694709627862E-002
  0.583414816538051      -6.199378129335255E-002 -0.116719784451990     
 -0.180513264050277      -0.456175567340988      -0.227619272718108     
  0.346728245081188      -0.324775619254715       0.148874066650741     
  0.635722866946549      -0.247154269344257       0.228157257622263     
  6.789779249110311E-002  5.658337261601819E-002 -0.230034443354403     
 -0.471208827245678       8.229760483244748E-002  2.833714318094958E-002
  0.409262401637824       0.426467732962663       3.156262574969475E-002
  7.956660103957756E-002  0.348320186334295      -0.122586464728280     
  0.438489521065018      -7.324877328782441E-002 -0.200204075761737     
  8.483851188457225E-002 -0.655886400129142       0.625664505768384     
  0.319690705993232       9.160902475242351E-002 -5.694571864708347E-002
  0.861691548439946       0.109047088777008      -0.269852357396789     
 -0.244476199217335       0.316126667571025        1.54242592350232     
  0.206229854523085       0.239837499952898      -5.949850112663513E-002
 -0.453756296906756      -0.259322346190257      -0.359998455923129     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.5524019268547       -26.3477129620608       -4.05642469845052     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.6015786889426        3.18909576939481       -6.63364193979426     
**************************************************
     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
--------------------------------------------------
  2.522249220081373E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00816086806898       6.005029220837164E-002  6.553387928237758E-002
  3.035250913846137E-002   8.13216048032472      -1.693099865654155E-002
 -2.316211000632869E-002 -2.391878086610318E-002   7.76433002765802     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23954715872503        1.66303296758998        1.31304503574006     
   7.36063420709188        1.81387179624672        1.44479756713383     
   3.27464273289276        5.67916778186441        1.29611356791922     
   2.96158171331490        1.43463770375061        5.33275677679345     
   7.26749426355414        6.02901828379155        1.44363158112402     
   6.82178771092680        1.49519915201651        5.25924180977605     
   2.93420190381938        5.59438481880782        5.27366156536559     
   6.85987739630393        5.45743153519707        5.24453947742869     
   5.09458838071388        3.50694597360417        3.24349908929455     
   1.10349617870620        3.63154498088457        3.30826072176392     
   5.15338999395701        7.68609778771538        3.29377364989347     
   1.11927938755930        7.60663715165541        3.37029977355691     
   5.21450672815201        3.58392783008577        7.18254294846570     
   1.15367320530965        3.58488881219916        7.19033223043962     
   5.09561666736821        7.65909729958453        7.17938853522490     
   1.08016342315097        7.62196006197381        7.10639080409356     
   5.42537467210113        3.25961148735906        1.30150376223842     
   4.84063563274279        1.40585629308733        3.50205290166672     
   3.09414228668025        3.90875645411931        2.87693751858894     
  0.746831681344238        3.95683753246894        1.40248080943508     
   1.44745564859595        1.84829905206137        2.86170759259523     
   7.24086339229235        3.20985727659197        3.65569407088377     
   4.64534499508464        7.75430665336744        1.22672281230815     
   5.53612022266703        5.71205193335673        3.07824404420101     
   2.98940383805562        7.35418050486556        3.69435690601040     
   1.30906637370463        7.20958710720261        1.45372717921671     
  0.777230069857314        5.53100668800601        3.76119472511116     
   7.22517936488250        8.07544493789611        2.97308030462908     
   4.77467220676798        3.85216715544462        5.19418888810868     
   4.75663671062755        1.41417492102002        6.96288502618872     
   3.28193589613436        3.82701649938814        7.47100253434734     
   1.45365493986879        3.22351055131248        5.20201302085736     
   1.37635143287092        1.58315054776500        7.50184118952557     
   7.02892882145373        3.33629393231191        6.86809150504540     
   5.49834956638768        7.50927783013156        5.21502753743598     
   5.37124006401922        5.73746173899413        7.34818750839772     
   2.89517920088859        7.34325092133759        6.86094719553228     
  0.815264840472649        8.09574660772402        5.15937306614057     
  0.788130027660885        5.52011645194364        6.83863466126906     
   7.25731785019767        8.03325575890702        7.57930929813197     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.654773579277     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.193853876516927       0.443537963476335       0.192225375719962     
  0.447474239298900      -0.105896801577918      -0.270075763534304     
 -0.148987427700995       0.181733714666393       0.136046134777733     
 -0.174987914285930      -0.141472131335327      -0.651708956750563     
  2.781968351356586E-004 -0.565265977091561      -0.661142148609632     
  0.692929732481322      -0.386979294650738       0.239220652603953     
 -0.193153192219478       -1.11712583023040      -0.277188002724078     
  0.343635327560428      -0.195848803356489       0.272558787653041     
 -5.251331279672869E-002  0.715246331801458       0.194819526009346     
  0.509009550583500      -0.144431338052011      -0.207533413490693     
 -0.277583330847426      -0.815265836116218      -0.448580974448721     
 -0.299797232588724       0.318216378048480      -0.936005432175820     
  -1.61346904840688       0.225511745562941      -3.300328734276868E-002
 -0.488228986051488       0.153615089770690      -0.179815083048188     
  0.423557394393443      -0.349778455611097      -0.697927016442928     
 -0.871349284421126       0.188977663397713       0.583081702427184     
 -2.873990145219727E-002 -0.115352775718433       0.559824465985232     
 -0.251214375172184       0.808331754463649       0.164764424578693     
  0.153734529247994       0.169945770031896       0.463033500463609     
 -0.131515168010005       0.245444264968659      -9.504630718520878E-002
  3.372164060217931E-002  -1.17008453391131       0.110933177378620     
  -1.01878185822200       0.469197217637134      -0.157139837599426     
  9.935322495062458E-002  0.201644049167740        1.49611160176392     
 -0.433159858981577       0.281145297418594      -4.096908241902841E-002
  0.379636714207822       0.180161475065330      -0.138825122121230     
  0.769563004373426       1.630851782207434E-002 -0.294001695833534     
  0.151027408697326      -0.349206842435458      -0.290986534352126     
  7.154641053980701E-002 -0.138706935474173       0.196885782876864     
  0.493135627619699      -0.128396761279265       0.239144547518191     
  3.485924128533825E-002  0.165416434031974      -0.341555072227337     
 -0.526953701785386       5.085721743802512E-002  5.635636828049862E-002
  0.324606842198917       0.533857908640968      -1.800068008394721E-002
  0.250583168060088       0.428897706215100      -1.595590839224669E-002
  0.386476849826585      -0.230784908575244      -0.163618808677024     
 -7.665603419846458E-002 -0.215843421806646       0.630801484331702     
  0.109289061795209       8.469258684176562E-002  0.201821734435790     
  0.940975654166138       8.212001133961788E-002 -0.238276207836078     
 -3.219457801243183E-002  0.275717479698426       0.590877515474178     
  0.321261586014064       7.127917917030444E-002  4.745688534356455E-003
 -0.544600083770769      -0.159498096326098      -0.158525368781074     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.95929485594288       -26.4423604989363       -5.08145285114106     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.14936680300013        1.52707711377486       -7.08433917178570     
**************************************************
     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
--------------------------------------------------
  2.562198793237508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00259574724094       6.308928487201455E-002  6.701158710455160E-002
  3.033342310953591E-002   8.13282289250877      -9.677716528844211E-003
 -2.316728431813731E-002 -2.392412421479620E-002   7.76606454426839     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.23708811456249        1.66582733534453        1.31861429589044     
   7.35895864385231        1.82137768243965        1.43787979064784     
   3.27746910845617        5.67954407667578        1.30768396524338     
   2.95292549251088        1.43884655659894        5.33194716084667     
   7.26401210632361        6.03549315018920        1.45096264540030     
   6.82600752185504        1.49378185298028        5.25304974145303     
   2.95222547443256        5.60100617908433        5.27409558096645     
   6.86031729188494        5.46392354441559        5.24683521196667     
   5.08286668275677        3.52926565056654        3.24459159507828     
   1.10623976648007        3.62901401427076        3.32196150668979     
   5.14889930225698        7.68103478792679        3.30089381433475     
   1.12528160233452        7.60843642874104        3.36447970575672     
   5.20093043381927        3.57695259122223        7.18732180567780     
   1.14366382587070        3.58306922005822        7.18672740111404     
   5.07888372214157        7.68776359981654        7.19392050866140     
   1.08950874929187        7.63447881697557        7.12313810681756     
   5.42034703617245        3.24376480232290        1.32496892533374     
   4.82227093998446        1.43536528459456        3.47458805011453     
   3.08131089932510        3.88912161326927        2.94672333092200     
  0.735659270541865        3.95956487108886        1.36004653813956     
   1.42345496016921        1.84867620824300        2.84243978691392     
   7.25962995332113        3.26361347677349        3.67816332330980     
   4.63188388673529        7.74582073530466        1.21498851110848     
   5.55619392726432        5.73929726107819        3.06856642856682     
   2.98788252320279        7.35785513924304        3.71598815705775     
   1.31986413643867        7.19045757032674        1.48263864782975     
  0.756030679063246        5.50939586147173        3.76425615770019     
   7.25276068124403        8.05716355755489        2.97404374331213     
   4.79227323706933        3.82207487092793        5.19756610590581     
   4.74945191647554        1.41954019694292        6.97379636189938     
   3.28081514082885        3.83869619628945        7.48757471720206     
   1.47101805233766        3.20479279779720        5.21908886784216     
   1.36295536824453        1.57282400831108        7.49561352585732     
   7.02840084372175        3.35181288729731        6.86109659545158     
   5.50431373063376        7.47978257775284        5.22594340162723     
   5.39157721915611        5.75080133342172        7.31769790707157     
   2.91134437079782        7.35281968890042        6.85558536049526     
  0.790719238693462        8.08550411042018        5.21570705255584     
  0.798189788762340        5.54550641712617        6.82607139875388     
   7.25380244939562        8.03366244874364        7.57332997538134     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.613752701072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.197772043987968       0.467398958309734       0.195682817789013     
  0.408226018927128      -0.100479906334070      -0.255513781498510     
 -0.180983184396495       4.590605805885978E-002  6.717806524623603E-002
 -2.646690741163622E-002 -0.226837986432437      -0.649858451997453     
  5.844202090638714E-002 -0.653611290703399      -0.917355274370913     
  0.609536141823674      -0.258439333765130       0.263867259228108     
 -0.268765055750787       -1.18317756648297      -7.672921716322705E-002
  0.397808326735076      -0.238453211742719       0.458587204118285     
  8.953510999262709E-002  0.465380079316459       0.373123997986009     
  0.409374322941863      -4.467007687985136E-003 -0.327175898291382     
 -0.255735972201815      -0.352436972131052      -0.386889846686713     
 -0.419091200098026       0.326217577784170      -0.203103323438570     
  -1.23182632577757       0.354907168105318      -5.931882570945172E-002
 -0.465803896068919       0.340827912238811      -0.214343812409827     
  0.737606537817657      -0.954097307874955       -1.13106163863844     
 -0.907097442884034      -1.132409385235844E-002  0.488973737010369     
 -0.108083879245227       4.451923316555775E-002  0.278212859426009     
 -5.916211670847361E-002  0.301303037175391       0.271971447027661     
  0.163737993396824       0.466992192019548       5.269061383666023E-002
  1.343018372875705E-002  0.173180578398596       0.319295903881108     
  7.987991817257160E-002  -1.21409863983410       0.194999858500100     
  -1.19858367771988       0.123237701417570      -0.206769776968946     
  2.898671557336082E-002  0.253456809172038        1.89010764059864     
 -0.730514031304228      -6.909064803216616E-003  1.154032458256216E-002
  0.393149824509579       0.211442379997153      -0.243116557972388     
  0.884702121100937       7.837073360759333E-002 -0.525694884265681     
  0.498205989713989      -0.158884454953138      -0.379384613843233     
 -0.222012597957143       7.589002607807499E-002  0.226251745213960     
  0.333220860689672       5.072102792988744E-003  0.252795398624629     
  1.466578444927515E-002  0.328302023459336      -0.375556007449325     
 -0.493920040821255       1.982775323379130E-002  8.049547564491467E-002
  0.165132046984907       0.633431175725635      -0.110677535513578     
  0.362264623137154       0.460714110338157       0.117795981690951     
  0.213481175088553      -0.375144235946150      -7.681321145177955E-002
 -0.225659786416552       0.237433951842384       0.447396017126868     
 -0.113364698092369       4.942811964635603E-002  0.485462068142112     
  0.785796840650126       0.107453406096627      -0.135188363441608     
  0.160213276374636       0.247729681422674      -0.354653508551039     
  0.410248539637687      -9.384462331431705E-002  7.342624768135958E-002
 -0.537457779885017      -3.417559857784595E-002  7.715485119401251E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.25397976939831       -27.4237515111923       -5.51405428907026     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.22535498197260       0.319317190777828       -7.41255865843015     
**************************************************
     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
--------------------------------------------------
  2.562198793237508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91320048718333      -2.019770706579053E-003 -0.102838959330107     
  2.932317960921083E-002   7.95817477998383       0.111287054075995     
 -2.342177613869207E-002 -2.418692989588334E-002   7.85137449601608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79575162589475        2.30206522741322       0.801602445154551     
  4.644149133162158E-002   2.22310856085053       0.753098740212344     
   3.92406541650282        6.13359575749779       0.815947939068194     
   3.60427777148510        1.86009913523149        4.74244231639990     
   7.78582999228777        6.28930178336353       0.698503008570682     
   7.49344914098502        2.02886759964766        4.69927771813165     
   3.48966026782556        5.88040105852242        4.67047618837250     
   7.55941099158976        5.87684813924210        4.75276586360633     
   5.81434835930252        4.06498499523038        2.77740073914506     
   1.80891172630691        4.00679037059767        2.75471969504261     
   5.77489997182078       0.135820358118457        2.73509399239801     
   1.75614718407492       0.108999951521867        2.79930289709276     
   5.71279498888892        3.89540319634288        6.63945336514766     
   1.74804652665085        4.19279336888628        6.67641121733341     
   5.69555103564078      -1.239252460628350E-002   6.58846130575492     
   1.79632953888069       3.107002374263974E-002   6.71813016199329     
   6.08645214484917        3.73644349725847       0.826132535945048     
   5.53758139044897        2.03492791250633        3.07528247990594     
   3.86248068873158        4.23341846704723        2.41999056437311     
   1.46224789004929        4.21772171801303       0.799406281025835     
   2.21149943278463        2.13856343344156        2.50271386064550     
   7.69485967894642        3.78799916220277        3.05667996423249     
   5.50131246215939       0.327328820309213       0.702998287765730     
   5.98379413090981        6.09940745924481        2.45094499960637     
   3.65824128305665        7.67064915927890        3.12376273001833     
   1.97256826026458        7.67047260519569       0.908933795037563     
   1.56602954207102        5.85780612868412        3.09533532250405     
   7.84531517146153       0.441025260569504        2.21014234790940     
   5.38633251008148        4.34390765374978        4.62294177913417     
   5.49878789881297        1.99959083966753        6.28610640348658     
   3.82783244974922        4.19759661882986        6.98153272135401     
   2.07041577585431        3.76674507217625        4.80163744492211     
   1.96278042463420        1.97341342481021        7.07875316956821     
   7.66675691687470        3.91255676104952        6.31014627933681     
   6.21179594383070        7.73988823822717        4.72269695042163     
   5.91351908755928        6.04914789209492        7.03675263623192     
   3.73714259341023        7.72287524656781        6.28265462420700     
   1.39827000292249       0.489705130228933        4.76414687951178     
   1.41562944359869        6.15757584864754        6.43333193760842     
   7.88331923110386       0.418167503427312        6.83661418238039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.215931251165     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12745958841942      -0.320978401401730      -9.197122125880128E-002
 -0.640320919102361      -0.262768645394531       0.262130051403353     
  0.523553851731101       5.156307919151777E-002  0.477194378837719     
 -0.115666174867396       0.356752265275661      -0.269812135200850     
  2.879383698670740E-002 -0.266611901723621       0.973746292331161     
  0.503233456613212      -0.484240774696312      -0.110923887263857     
  0.771313179155808      -0.162648957361568       7.466365226679787E-002
  2.570351973047422E-002 -0.213081578096027      -0.969242731903680     
 -0.690529977003062      -0.265084444029492       -1.10416660361345     
 -0.164522636655761       0.267128368888346       0.568035036397065     
 -0.140775263852569      -0.667306217100699       -1.13766378922183     
 -0.300873114884597      -0.331539102811675      -0.661291715181666     
  7.823108681122670E-002   1.64801543400183       0.388637646034976     
  0.277164565317506       -1.53867352452194       0.630495396272680     
  0.314595879221376       0.913931077803704       0.101317295991400     
 -0.513457131606087        1.55724058515477      -0.719144831758256     
 -0.287058005583066      -8.849173455811948E-002  6.473171752396299E-002
 -0.382016224673519      -0.240771366487778       0.172957567659968     
  2.783786127685028E-002  0.626681212904085      -0.249740307481835     
  0.140022960712876       0.732134590645929       0.115914983362637     
 -0.564313645905757      -0.206753075723152       0.109202547173512     
 -0.163196377806595       6.962001889552781E-002  0.151872795030117     
 -0.705219011263642       3.428252000978833E-002  0.120447774288543     
  0.263619361280508       0.128952283989838       1.579868972737406E-002
  0.225853507960329       0.506916906055591       0.159334710726085     
  0.985001655984029      -0.479162219558332      -0.384574675986187     
 -0.327799399643019       0.738717959205946       0.225165149295717     
 -0.167875350914246      -0.469443324931573       0.813227515111983     
  0.445320543181889       0.239973334263944       0.444663961988287     
  4.155646806685943E-002 -0.891083782044522       2.130102029499703E-002
 -0.821782821225763       0.352006275706588       0.256830611476871     
  0.307210047185044       6.561905587334673E-003 -0.634691815931889     
  0.933543454295025       6.275404757112009E-002 -0.386410203977037     
 -0.180694718064957      -0.317631288535907      -1.483993873439668E-002
 -0.371137725041519       0.375243845762704       0.397192552326183     
  0.212194034435910       7.139132589280407E-002 -0.359607522588310     
 -0.662224206984727      -5.912110583442269E-002  0.533906419158909     
  0.830775619191958      -0.358669121150823      -0.589613086013589     
  0.562123011325300      -0.407511977839042       0.168814262433202     
  -1.44158852672544      -0.741253656570885       0.446066432902594     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.5027376985498        4.82117658635277       -1.19326588308859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0384551036722       -13.5773264117347        12.5223195639579     
**************************************************
     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
--------------------------------------------------
  2.562198793237508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91071504307073      -1.952804817201013E-003 -0.108698076864966     
  2.931443081586360E-002   7.95798601452777       0.113994429834892     
 -2.340498052510486E-002 -2.416958559517550E-002   7.84574432299395     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.80513864823640        2.29123915996722       0.792637703884231     
  3.229097828052117E-002   2.21813231655540       0.755816089337711     
   3.93656976966383        6.12360532768123       0.810126327953943     
   3.60663827437475        1.86667547129356        4.72386169597432     
   7.78281989112718        6.29493958890989       0.696872061378866     
   7.50265719169542        2.02180315434051        4.69746673876545     
   3.49199090402886        5.88301248955104        4.66541222892809     
   7.55949471178446        5.87609587096724        4.74490293265791     
   5.80141120888521        4.07051151602691        2.75141519345833     
   1.80356713813991        4.00711635339650        2.77111540970153     
   5.75828110289097       0.126181517804428        2.73210424163588     
   1.74704367716793       0.106863349350242        2.77713977993844     
   5.71374634347263        3.92543344044307        6.62674841732243     
   1.75222856188698        4.18709899387250        6.66138197510026     
   5.70047821610134      -5.682180471931530E-003   6.60332986476386     
   1.79731645009359       3.442338124851462E-002   6.70575702286489     
   6.08215297216840        3.74232976461100       0.845919642113346     
   5.52483099660200        2.05188261125155        3.08880205393344     
   3.85138080541032        4.21129638136270        2.40428991791883     
   1.47903756020278        4.22805222574421       0.798089638551921     
   2.21293571459796        2.15731609944025        2.49681531018741     
   7.68572764285545        3.79738035862758        3.05605769684811     
   5.49137741770741       0.334750368714101       0.692333310992837     
   5.98335074639181        6.07004942380400        2.41166081989659     
   3.65040998113712        7.69224926045362        3.09545412197091     
   1.98235918101061        7.67978671217499       0.899467645471105     
   1.56914515161582        5.85410212390710        3.11021348203935     
   7.80468549342980       0.408145588982400        2.15397932763199     
   5.40470560082371        4.36922164964675        4.65355160808493     
   5.47688999193548        2.01061635162161        6.27222109447552     
   3.83038061633473        4.17967484277608        6.94959977866246     
   2.05299582144704        3.78720323651623        4.81120726014206     
   1.93730378193267        1.93933139896800        7.05628379706898     
   7.65826135080185        3.94213516755119        6.30038526154449     
   6.22250896959185        7.71904226604318        4.73171309134828     
   5.90156060621627        6.04770010650172        7.02983303542532     
   3.75906817729486        7.75533590137360        6.24750904481900     
   1.42061397831512       0.476292383321169        4.78909679473549     
   1.41964707267624        6.16172533247745        6.40264298069184     
   7.88956651027650       0.382845025480555        6.82614029246930     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.199632793498     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.892248894777653      -0.297694036481574      -0.152779587347735     
 -0.425975933706107      -0.124007166405367       0.195764869039180     
  0.332703534168004       4.110239326517798E-002  0.429510325881949     
 -9.620257126628669E-002  0.341625268052993      -0.164288820100088     
  0.178163983664920      -0.393885278678731       0.838487318772288     
  0.336440510369827      -0.360596285060988      -6.500308733105899E-002
  0.760827790032308       2.533170463031437E-002  0.132065571303526     
  8.682731720231152E-002 -0.277510346825290      -0.995148535206304     
 -0.531932530692431      -0.333467424438283      -0.417533767893912     
 -0.210182049836937       0.323975157256223       0.290957605225547     
 -8.991110760725146E-002 -0.530100271188348      -0.994665567113060     
 -0.264638238662169      -0.311427007250369      -0.502832501718868     
  6.281682138773663E-002   1.30617371855711       0.369182913402019     
  0.155526291168823       -1.36157576838193       0.978038739780755     
  0.250281837455623       0.908657416385645      -0.265097513247937     
 -0.390957777665547        1.30779979581248      -0.773673035249306     
 -0.303501807809202      -0.190705455202269      -0.294384896122007     
 -0.236416558909691      -0.311697317855761       7.001645224085049E-002
  0.158290305705297       0.781836722722033      -0.114011053880202     
  4.613920334132349E-002  0.607064608361595      -2.115434973111321E-002
 -0.742345929726469      -0.545744007589003       0.153762423000735     
 -0.143552214659076      -8.527984105179995E-002  0.105986253220689     
 -0.729228359826495       4.387281117982125E-002  0.112860063729917     
  7.023138880959673E-002  0.240589938426029       0.155059582722686     
  0.460652168936238       0.348011099465717       0.232171994655648     
   1.01617065503299      -0.557705997010212      -0.663900313117823     
 -0.299187077067052       0.907561594064574       0.122756197698582     
  7.468491175997689E-002 -0.360697696867248        1.02292678280176     
  0.308408482087608       0.230971600807572      -0.216240719712075     
  0.373901028714794      -0.813694048350483       0.154186514386996     
 -0.928816667183629       0.414647356615739       0.401170360601812     
  0.379947172005793      -0.193167801349853      -0.831975877466226     
   1.01251248045103       0.420999317108814      -0.205541074100365     
 -7.679610168460682E-002 -0.567839715249365       9.025153144660453E-002
 -0.479743877082625       0.625927694930814       0.246291988611317     
  0.167021129715692       0.103379905100081      -0.187807046789430     
 -0.853043139912391      -0.237088140385726       0.637637391660138     
  0.609281643788643      -0.186912792169435      -0.782463818590693     
  0.778921889169747      -0.370491706700438       0.368852843762898     
  -1.70963704682475      -0.557952645746041       0.536544329153246     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.4636614834692        8.70687674215858        4.02612405108076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.01301076251889       -13.4015908352731        13.5794827439529     
**************************************************
     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
--------------------------------------------------
  2.562198793237508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90834613421877      -1.163237937543676E-003 -0.114638934118690     
  2.931582919442275E-002   7.95819452790667       0.113785317251777     
 -2.339100204307983E-002 -2.415515045742400E-002   7.84105849999669     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.81641574758124        2.28078157155469       0.783159560978504     
  1.806324037899733E-002   2.21265395660299       0.758277630283618     
   3.94958360994305        6.11535293840238       0.801587283355905     
   3.60988084382068        1.87390479404876        4.70380739143392     
   7.78004565380254        6.30119061785887       0.693539711606452     
   7.51278461899467        2.01486522510404        4.69540333187925     
   3.49529781842827        5.88556796245635        4.65924591149404     
   7.55917091757085        5.87567907506918        4.73393818320338     
   5.78571514977219        4.07499735883332        2.72312146474221     
   1.79525493322935        4.00904622165187        2.78747235783639     
   5.74170237328665       0.115412997903164        2.72439753579471     
   1.73695349464336       0.102939950599218        2.75342259920154     
   5.71596045294180        3.96351810135147        6.61664197988541     
   1.75702466485521        4.17677954154900        6.64954065449247     
   5.70737106152348       5.725729090138471E-003   6.61729608588819     
   1.79591025013044       4.360226415923783E-002   6.68976588409420     
   6.07150337070203        3.74344307503447       0.856959424424074     
   5.50922003298475        2.06592357098244        3.10207571426441     
   3.84232634587409        4.19958652055805        2.38486411989692     
   1.49532769086764        4.24673737621960       0.793478146353707     
   2.20424352255118        2.17211356753417        2.49336978032460     
   7.67561293034042        3.80703904094894        3.05543771994885     
   5.47099033426378       0.343767243949409       0.684612802641896     
   5.98540422354054        6.04221507525327        2.37154640564293     
   3.64925203805286        7.71944831546884        3.07036349203747     
   2.00472600589105        7.67921624344239       0.877263621402648     
   1.56559255217149        5.86271638498906        3.12790413618360     
   7.76866656712047       0.369783338621840        2.11319056583522     
   5.42643903427915        4.39681460900094        4.68234913987516     
   5.46214131071638        2.01499617428815        6.26219642957390     
   3.82214298612937        4.17034408277924        6.92259185149897     
   2.04039919210606        3.80561467673490        4.81010764316278     
   1.92654781328866        1.91145556441722        7.03337742760174     
   7.64822823881739        3.96420253320391        6.28895725809945     
   6.22581212897844        7.71206403841763        4.73796756147528     
   5.89425238066375        6.04913201906517        7.01961074008930     
   3.76775157313693        7.78333923645354        6.22210483547169     
   1.44828986809922       0.460656801057037        4.80440532348088     
   1.43415689473195        6.16110032035801        6.37443845990563     
   7.86881831884745       0.339695369407500        6.82366216354445     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.279181600883     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.652131768056502      -0.286220641410365      -0.170886829071845     
 -0.224271198166429      -4.999833974226094E-002  0.154118613383395     
  8.851212743291899E-002  6.869674225199027E-002  0.341480072637705     
 -5.258405296559180E-002  0.250287121348372      -4.981808595699127E-002
  0.383622322346382      -0.527996195916585       0.679003558525730     
  0.141498371879250      -0.281299793410445      -4.935640684274366E-002
  0.696604162400215       0.260532746115030       0.228273278232746     
  0.164755833663126      -0.240547816511962      -0.957805918786403     
 -0.329457663043729      -0.399652925885668       0.226559646802741     
 -0.242262179181163       0.451742236534859       2.812135028299568E-004
 -7.496253027056357E-002 -0.395861789053743      -0.798814658737642     
 -0.117744624839376      -0.334719860073228      -0.344241996742535     
 -6.767746898942907E-002  0.848049337694596       0.354872262256214     
  5.302613888843995E-002  -1.11141656664469        1.21230715622329     
  0.112612325014772       0.850031208389506      -0.619646544156707     
 -0.308175800474498       0.778309030135542      -0.758279385070718     
 -0.266883193092650      -0.310284431912197      -0.689391124810224     
 -8.847990823785418E-002 -0.232219697902124      -4.896726351936111E-002
  0.240684148013050       0.857016678940871       3.912031445315108E-002
 -7.826077488040024E-002  0.426637453432674      -3.012127217978470E-002
 -0.857402580364466      -0.763318112371001       0.122966681312988     
 -0.152844437792336      -0.222119444134016       2.993098448798616E-002
 -0.692717575146819       3.818696215066986E-002 -3.363825341154052E-003
 -9.916987723359166E-002  0.289557027363795       0.288068896761504     
  0.592650839148216       0.191736271172768       0.284217321679830     
  0.904669402826482      -0.521315662024038      -0.697498076449336     
 -0.239164409486090       0.894750917485442      -7.400082729486156E-003
  0.243623603006926      -0.155796646180244        1.06827215115554     
  0.128634746069288       0.211672990987715      -0.711142028702282     
  0.619335441823945      -0.648864804527236       0.283090193911607     
 -0.833831375050661       0.426918084621193       0.469923267337675     
  0.418902352663594      -0.362792084570713      -0.957052271907532     
  0.870469962379976       0.784690975740203      -3.134371839042144E-002
  7.364245050975773E-002 -0.757157322728575       0.205449091351393     
 -0.514147689957643       0.726778576425480       0.220024450283157     
  0.100401161431520       0.202320300769868      -4.672147891533761E-002
 -0.827988117002005      -0.364395352850581       0.686670493283827     
  0.299355104224628       2.493516279757107E-002 -0.941690663619595     
  0.863679759705579      -0.315617434359858       0.472106878123705     
  -1.57286877778972      -0.285340951331401       0.548707273602071     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.1389087098069        9.66687298313499        6.84925548615922     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.26426499606664       -12.8328491429603        14.4848006553846     
**************************************************
     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
--------------------------------------------------
  2.562198793237508E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83205371562226       7.845580383121077E-002  2.392496615039408E-002
  2.985755412235777E-002   8.03897820105638       3.278444278563781E-002
 -2.369234291366396E-002 -2.446633567504347E-002   7.94207304303443     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.83813845843571        2.35552994021311       0.694338637684931     
   7.82883485774650        2.14459371159491       0.818310571166231     
   4.09026887143869        6.32494877825043       0.796885099143281     
   3.63808152347087        1.79698692828671        4.77203412657766     
  4.734392445999198E-002   6.15986066755991       0.861575509537283     
   7.52242247669039        1.91950136063651        4.77904549964988     
   3.53999056070055        5.86394394248825        4.83835864733188     
   7.52477843292031        5.94279004500661        4.60982164975672     
   5.75058973421160        4.04943374015842        2.67605740587543     
   1.84187045506858        4.05050807511856        2.71419242423927     
   5.83400099303137        8.07056338962839        2.78438302355551     
   1.95912343025858       7.338667942782844E-002   2.75605412874772     
   5.67609589177319        4.07823967625676        6.73949512269009     
   1.68115091008514        3.99124457553032        6.66978563963410     
   5.82269178300353        7.99983467000043        6.70182801784162     
   1.78995440805842        8.00876447003497        6.75606640414699     
   5.83471974716086        3.60848939928718       0.733078812917589     
   5.42999508035056        1.98707598471770        3.03761046363909     
   3.85193039790341        4.43728853146075        2.30376084872805     
   1.40173807253835        4.19571430630462       0.799843974914586     
   2.14151901826725        2.04740344799405        2.37990587357211     
   7.56847626989296        3.79058569662855        3.04350915285331     
   5.65034533851434       0.398594882652054       0.576373386594932     
   6.07936192742528        6.21990222918955        2.39467673571554     
   3.86789550627326        7.68724489956995        3.06195213273970     
   2.04994700027442        7.63101388917975       0.731448607897607     
   1.46281991858293        5.88444353947351        3.07342652834220     
   7.75697075472394       0.267555819411475        2.54109706695451     
   5.34528730047991        4.32921632255810        4.65957505895667     
   5.46641441795093        1.92605829515291        6.40789088163027     
   3.72272225181186        4.42179400539935        6.92505858888067     
   2.00696751272503        3.66885803026619        4.73228213468680     
   2.13329286768038        1.86754708424964        6.90619365975441     
   7.60534941488967        3.68929859863734        6.40573926311041     
   6.16994596306966        7.85459523246637        4.86620268839306     
   5.84554249994413        6.10480073358347        7.10341500664542     
   3.66241170690353        7.63889494665617        6.28191153246558     
   1.38414229873050       0.349971556122021        4.84507360238573     
   1.33123084637672        6.04455228040730        6.34399574569690     
 -8.820756724207868E-003  0.158179904140464        7.15964783498800     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.043182987007     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.525659885217609      -0.562812949583409       5.905877894969334E-002
 -0.515630162763007      -0.417214158351968      -5.399852026201783E-002
 -0.464549273149760      -0.408150692023014      -0.227633629062044     
  0.429893875087694       0.267525559768203       3.448373927819533E-002
  0.228164877256784       0.679945933554507      -0.985009133151473     
 -0.678737743157052       0.821555664260470      -0.330502123580650     
 -9.664578429590613E-002 -0.422323753084667      -0.599103369900739     
  5.199767265011515E-002 -0.459829667918016       0.846927257588445     
  -1.24232255086626      -0.182619268071514       0.750437196569892     
 -0.106066547602667      -0.900031807258795       0.474727957987831     
 -0.477622075239365        1.26472448990020      -0.119331678842053     
  -1.39341813532846      -0.635557673438098      -0.263800685798964     
  6.841481368933397E-002 -0.362307972476076      -0.866067687057752     
  0.378644726862291       0.328721388913533       0.135306626385576     
 -0.432534106931242        1.04274044691041       0.915906603006705     
  0.350467221774357      -0.770362081763720      -0.497994576583123     
  0.974412044415201       0.415634232573866       0.189323617478758     
  7.385126865740858E-002 -0.557071169488486       2.756358279760347E-003
 -0.117152868862730      -0.275019164970606       0.144032158808420     
  0.143644699923074      -0.319051262998460      -0.666783878186092     
 -0.108414542237881       0.502198411084052       0.292776299606461     
  0.350727892071576      -0.166511461523556      -0.179520040419636     
  -1.18165962627664      -0.130929980876098       0.939861661311095     
 -3.619684476698657E-002 -0.904622448982356       0.231160517261688     
 -7.570348882333407E-002  0.217030600499010       0.123404074235476     
  0.698546172025095       1.316687172982560E-002 -0.214227995210169     
  0.629455719608230       0.540585067800990      -0.270675543684771     
  0.141062732533660       0.481956066364425      -0.231564291052521     
  0.521226604897842       0.359497906133668       0.157144187249588     
 -0.331259584368477       3.769310137897273E-002 -0.518010514531406     
 -0.415620360553692      -0.604172105489074       0.491652094045094     
  0.503768993063455       7.635366577715176E-002 -0.581966723783886     
 -7.100982599775055E-002  0.428611333014284       0.659200016850366     
 -0.174132521702562       0.414750719944649       0.507203591165500     
 -4.545463075246858E-002 -0.266125845123730      -0.556874295858346     
  0.924940801781888      -0.180739148712447      -0.145067380856621     
  0.121251118566714       0.706090855225184       0.649575109393024     
   1.26127639080921      -0.549212814514138      -0.310597190381261     
  0.548386151698930      -7.209438677597010E-002  0.222762458253540     
  -1.00422865145279       0.616756416461477      -0.174798968548685     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.7178985762225       -13.2253392002078       -10.6609182501051     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.526597631852841        2.70163824235200       -5.58725938942257     
**************************************************
     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
--------------------------------------------------
  2.585444779000044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14537069165891       0.198849070001053      -4.910493503056532E-002
  2.955159787815099E-002   7.86724218513377      -7.960019932263081E-002
 -2.341355905020764E-002 -2.417844436713331E-002   7.84861998879007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.13886178535271        2.14140828674452       0.706159182786017     
  0.207616688483146        2.22019005560140       0.729144240900831     
   4.05737268386304        6.05559719645816       0.578768017320515     
   3.80925228234079        1.86182096504060        4.66741062058635     
  6.136358110473383E-002   6.12844065212461       0.809403062304060     
   7.73687416488999        1.97042335757338        4.61643398762283     
   3.77623972945838        5.86834547795422        4.58077022940268     
   7.90944254605870        5.82380479316191        4.67245713740000     
   6.02467731374310        4.05916379843675        2.56389256608941     
   2.04394635328368        3.93851663401792        2.71713578965960     
   6.02826297527320        7.85890519101821        2.51408742992330     
   1.95200050158979       8.168669896941150E-002   2.77849863489384     
   6.00602716167575        4.02329156507860        6.55772337520259     
   2.02786399278823        3.83934681597360        6.58171471079436     
   6.02064070205180        7.91489520130103        6.58163081666321     
   1.78520615898428       0.101555548812446        6.63491279889551     
   6.28311308187810        3.58817368116495       0.723333519600687     
   5.59664941685904        1.79141259108367        3.11033863574067     
   4.10508774068742        4.29730457979191        2.34201685631794     
   1.61108284095144        4.31582673186005       0.647367047104719     
   2.50461788003669        2.17296803277544        2.28401999158489     
   7.99815671043599        3.70709116898863        2.87402615646150     
   5.77627540519985       0.192388664961821       0.728228374944273     
   6.33383698994168        5.97951366688801        2.30228718236267     
   3.82815539039303        7.58160846531439        2.88001428105219     
   2.11969709818274        7.46543952284398       0.743354908673912     
   1.69939296348972        5.84503059460624        3.08253799766748     
   8.08681207720310       0.458743810874674        2.30243702863952     
   5.85342421557674        4.36931450785681        4.49782482255120     
   5.62479050452883        2.05448753300180        6.27407398717850     
   4.10608708864409        4.17671273631286        6.94651670853863     
   2.30299956580259        3.77536794107359        4.63954071198755     
   2.29373345135437        1.93519299853575        7.05326041313040     
   7.93816184685262        3.62250730884226        6.24096242290850     
   6.43073841380349        7.64707582667870        4.56795457386222     
   6.36390074141791        5.84056141870107        6.89568568137916     
   4.15882627418353        7.64309186221854        6.24996814462408     
   1.75990726918408       0.682424813915013        4.53794610770481     
   1.77508737956475        6.03399081239171        6.19378186699660     
   7.94789635363383       0.359487295118928        6.90622470095537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.079818854152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28791804563980       4.967469625650585E-002  0.153597443448499     
 -0.387708695666768      -0.670917275655349       0.442052040663092     
  3.386454031866246E-002  0.245309146456993       0.550085175847519     
   1.02822321603474      -2.993547326672404E-002 -0.331858320551235     
 -1.402322788082158E-002  6.911636921838157E-002 -0.346179431763642     
 -0.870865105056856      -0.359288346509070      -0.765750182890045     
  0.229891133683656      -0.151223262559043      -0.219700909487117     
  0.222820110353661      -0.312651487836757      -0.361190146288368     
  0.210930586185911      -0.656205496495102       0.772333083655351     
 -0.485737257726812        1.17897592346835      -0.492183451532141     
  7.415683923232874E-002  0.551943761506675        1.76730600550475     
 -0.787395800584635      -0.661678850285556       -1.72439980659540     
  0.149176078973025       -1.28993055462203       0.180500525774982     
 -0.530369435909014        1.46091825128363       9.829077217035891E-002
  0.483071444892902       0.131692145743579      -0.842031165534980     
  0.843473230241724       -1.17391384447356      -8.484953156057791E-002
 -9.841507377180944E-002 -0.117915446884171      -7.650710301854857E-002
  0.334975875878415       0.962664870377063      -0.777604284127857     
  0.100425870790387       0.239819608192894      -0.227225875767316     
  0.261562354710354      -0.404573113515469       0.337828789066864     
  -1.11009384393306      -0.749331089451245       0.356229232654375     
 -7.783356324651923E-002  6.130591089774415E-002 -3.627996172054343E-002
 -0.903735521837510       0.234074497136894      -0.488655711453152     
  0.213794257041109       0.497424874801801      -0.137278823072178     
  0.642076279750329      -0.104771186661657       0.249936778439577     
  0.334427241734837       0.370876349500473      -8.602765065195084E-002
 -0.422141590262080      -0.210478444879633      -6.429041865140277E-002
  0.759307159677245       0.326003391190153       0.458197930423624     
 -0.356922031431086       8.901456493980489E-002  0.439978696518620     
  0.405073456208739       2.050016187457947E-002  8.898187515335138E-002
 -0.437491989731688       0.243661385187399      -0.470799302113644     
  0.318546216113551      -0.371398405459297       0.294088695305747     
 -0.571253851931112       0.204709086015164      -0.417745876805966     
  0.389333696328103       0.662171685966968       0.359866472031442     
  2.542649645161477E-002 -0.189977561768681       0.198167396207227     
  5.197949731498191E-002  0.765494271021797      -0.206827215856478     
 -0.603703685440847      -0.216604510290041       0.181437185767010     
 -0.502306402729029      -0.534759714714638        1.29923688099041     
 -0.149127626368376      -0.491635994713473       2.480709624039705E-002
 -0.148104071317000       0.344512599285467      -0.133944218269147     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5361173380534        20.8961479655505       -9.02760745921802     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.17740728823458        6.68854540521130       0.794800912787626     
**************************************************
     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
--------------------------------------------------
  2.585444779000044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13350980616939       0.194976847643547      -4.498337199593533E-002
  2.958214811127098E-002   7.86450208276885      -9.331656952310283E-002
 -2.340300271066237E-002 -2.416754316806219E-002   7.84508132568647     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.13720175962358        2.14857350524472       0.697149096784317     
  0.221503723704310        2.22702514804644       0.726545345230789     
   4.05661239118232        6.05572863010293       0.556325324209656     
   3.80232391032287        1.86319195945446        4.66457861209213     
  5.801832734976238E-002   6.13609475585859       0.807825899400241     
   7.72891223028192        1.96343697684599        4.61747163055954     
   3.77216694243170        5.85359543319714        4.57672201058083     
   7.88690006050582        5.81335174931601        4.65335190430779     
   6.01365896652035        4.03813732940850        2.54833082381988     
   2.05674501735531        3.91931329492124        2.70336823783679     
   6.00008395061672        7.84531621461804        2.53082997805424     
   1.94981368305230       6.678083938818084E-002   2.79165165547700     
   6.00139717695263        4.01852901010361        6.55520894259465     
   2.01733024839554        3.84536983323399        6.58661027162074     
   6.01711923917695        7.92381307236925        6.56334362197790     
   1.78208823390443       9.047240954146778E-002   6.61582659758475     
   6.24564538519070        3.58056302156307       0.683950869203176     
   5.60117771850722        1.78363353978542        3.11199069997308     
   4.11970410016999        4.29336542106588        2.33797439584540     
   1.58655027656543        4.31257640469141       0.620956115009999     
   2.51887549629491        2.16007123516560        2.27984888938518     
   7.99046842272683        3.69552616891752        2.89578762427618     
   5.75273084559707       0.203849532092392       0.687267353524599     
   6.34302370485695        6.01357073548860        2.28656229326328     
   3.81206833511855        7.58816835676004        2.85426558947093     
   2.07575428700229        7.47637387772276       0.731483761452195     
   1.68647353524601        5.86042518315928        3.05382848347470     
   8.06666123761760       0.459942185538626        2.33632305431171     
   5.84327356386699        4.36118163608070        4.50916230410819     
   5.65218215925348        2.07160181867701        6.29460379640750     
   4.10365217570447        4.15489285207489        6.92861289395388     
   2.27936861342625        3.79071565619065        4.64199009728253     
   2.31469327155355        1.92096040118619        7.05669830415557     
   7.93402981180954        3.59016462728422        6.25280146330318     
   6.39520107074570        7.62605107533204        4.56944710457175     
   6.36892730952896        5.87131059568100        6.91682382602928     
   4.16568582796146        7.62084429110439        6.21604093511833     
   1.73975150932728       0.685459429588610        4.52618118605869     
   1.78743158250139        6.00668763609943        6.21459806340567     
   7.94008868456939       0.350142233135762        6.92293842193165     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.017645091968     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.40803209404920      -0.153315845264216       0.155427207111921     
 -0.524052405333888      -0.888641904056054       0.438681600905523     
 -5.115481726811293E-002  0.379957198202837       0.553929644578591     
   1.04543611505861       3.611232117184594E-003 -0.278773067266907     
 -7.617156705215416E-003  0.181403911797879      -0.392430699729849     
 -0.924031862896615      -0.374801111082839      -0.839227090196693     
  0.221484058870903      -0.115932141582051      -0.305441247599250     
  0.340825047404124      -0.338364391013542      -0.286851562001388     
  0.432953959130853      -0.455141513645546       0.805689789527065     
 -0.671727301024409        1.51123958456890      -0.358169463924517     
  0.159519421856146       0.893426822396736        1.08925362765569     
  -1.11978959847861      -0.608924518334672       -2.09776008608249     
  0.312192300653743       -1.00192859321670       0.248536259493838     
 -0.483574107233800        1.31609012795355      -0.112205154453175     
  0.559894806887553      -4.664017991323986E-002 -0.820234025145922     
  0.789759982109937       -1.09134772420747       0.129318898411567     
  0.188151429076771      -3.272564825106295E-002  8.457124710759580E-002
  0.137924081732807       0.871464910008163      -0.598105751112125     
 -0.178758181623239       0.308608390099030      -0.273187474278801     
  0.437135637648926      -0.513652067803435       0.532126170168383     
  -1.18175983983256      -0.740974444845536       0.478956380464735     
 -0.151558479150941       0.132608243915290      -0.275840588969314     
 -0.879310644733287       0.215330443218107       0.183950983660771     
  3.910055138059474E-002  5.893460561062824E-002  3.941916948020393E-002
  0.898382689007056      -0.258920647319417       0.364721788336715     
  0.695414353445806       0.285365149314894       1.496676127673281E-002
 -0.282914584594033      -0.381543231471236       5.719587126455603E-002
  0.729896896212964       0.360171247982836       0.411092741600897     
 -0.346202473975117       0.120564305787761       0.616443148752966     
  0.145906061839162      -0.401298036563484      -0.194238212051969     
 -0.474268888225397       0.438011329878349      -0.489693060369795     
  0.439432970175675      -0.504480910608527       0.294041517448093     
 -0.706700735336005       0.407587768764873      -0.607349680858210     
  0.354079618622854       0.882143408351865       0.339524409281937     
  7.940174612732075E-002 -0.132259191958619       0.370187597954195     
 -0.126015684997451       0.275456679344584      -0.476089402583260     
 -0.744571380827210      -9.559153052770777E-002  0.183499617300761     
 -0.251722842577520      -0.519632112016801        1.49893584539388     
 -0.172958595919720      -0.437367182912358      -0.159280030169295     
 -0.169211778118727       0.424169923827019      -0.304497570803979     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.7928529765375        23.5759470751105       -8.23419617517356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.289716795308278        9.67639284035813      -0.757473022127097     
**************************************************
     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
--------------------------------------------------
  2.585444779000044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12090770637158       0.190351966433711      -4.062776410340062E-002
  2.961036548634740E-002   7.86197273886661      -0.105983632204261     
 -2.339246235349339E-002 -2.415665847347274E-002   7.84154802014348     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.13734197792233        2.15567216592681       0.689278208952388     
  0.233486709569569        2.23353185085159       0.725494641898878     
   4.05612843044068        6.05534950321330       0.535901485577725     
   3.79680525429312        1.86412464595999        4.66102102723871     
  5.522072518831576E-002   6.14433689772875       0.807039745395381     
   7.71719810937127        1.95500703996481        4.61827556173091     
   3.76854879032986        5.83817632849786        4.57316492208435     
   7.86433255762770        5.80204805166283        4.63542791544918     
   6.00332711215884        4.01499258623222        2.53864677036752     
   2.06754935281411        3.90748936855783        2.68691041228639     
   5.97211404903316        7.83527720915841        2.55392278080965     
   1.94295504990557       5.128739262850864E-002   2.79582321085028     
   5.99735851183369        4.00858461545289        6.55470493267536     
   2.00401530835425        3.85820884033610        6.59056969737458     
   6.01622263539118        7.93162621151463        6.54284070313654     
   1.78286290966162       7.335835669786883E-002   6.59697075399399     
   6.20902456758242        3.57349347648561       0.644458723730470     
   5.60994405947262        1.79043426458411        3.10260483437954     
   4.13175980269823        4.29267010116328        2.33288904337782     
   1.57013103313062        4.30207368365280       0.601938176321116     
   2.51787157418866        2.13915315213665        2.28382221027414     
   7.97809122451718        3.68394770741965        2.91464562027543     
   5.71566647774060       0.219796771869368       0.652683386842252     
   6.35137663514439        6.04902546680762        2.27060376990150     
   3.80978715292713        7.59035669927711        2.83453532241950     
   2.04036833666856        7.49046160055616       0.722105459064784     
   1.66529076297118        5.87233717166729        3.02630009550796     
   8.05531163309187       0.462433471734652        2.37750861878375     
   5.82843455903743        4.35437096240925        4.52853674407651     
   5.67982204783870        2.08401444763672        6.31223866944013     
   4.09542234195185        4.13959192346359        6.90535859916045     
   2.25648308589111        3.79701455458308        4.65062162289691     
   2.32598273736101        1.90738815382475        7.04729605906043     
   7.93173727172681        3.56970198299386        6.27062249823282     
   6.36044478998873        7.60242772742113        4.57462803851937     
   6.37219776393873        5.90201680020106        6.93176907721870     
   4.15923238836832        7.59719928989196        6.18446235217378     
   1.71740179426105       0.677595519557628        4.53701030592109     
   1.79423944996159        5.97507947627149        6.23176935379297     
   7.92700939010616       0.347094352358303        6.93871065417644     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.005329995860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.27266023443989      -0.333341273392549       8.539106766103292E-002
 -0.582349636516863       -1.12119734204293       0.336421857065169     
 -6.247430881688264E-002  0.522061160676992       0.458952360822964     
  0.879510955346967      -1.188620557077997E-002 -0.148065282814335     
  4.514181839394784E-002  0.243884889774769      -0.542003256817826     
 -0.821664348064530      -0.333252349516277      -0.761312596681619     
  0.196336250515479      -7.561578152687926E-002 -0.287112163567497     
  0.451019334960163      -0.367058716704743      -0.167848414955262     
  0.604551839409630      -0.223781368057186       0.816914209463577     
 -0.812447874853193        1.61338824035111      -0.146628467895089     
  0.202366231725571        1.28524580032422       0.580967947725358     
  -1.24056211123841      -0.419028077420097       -2.00076873456815     
  0.404022112516872      -0.631585514713454       0.246131010028074     
 -0.414819455944404        1.08075231380085      -0.321057122295445     
  0.457308129222125      -0.255630790984330      -0.710452071331110     
  0.718094201756942      -0.915427611801484       0.282475018868847     
  0.428256104994749       8.844990754192807E-002  0.546999360614473     
  1.306951627706989E-003  0.807574012290830      -0.446580853915679     
 -0.410826639292883       0.308243941256196      -0.261877672981614     
  0.534375219162528      -0.505987058082511       0.772841909321510     
  -1.10753038565374      -0.628040007887594       0.498310208321775     
 -0.231989950948656       0.236545375394785      -0.470548888153393     
 -0.810719375092417       0.186381005081191       0.811745869181253     
 -0.135614603774922      -0.622089537218008       0.226673038992153     
  0.944715065749520      -0.346136967749614       0.418403493664603     
  0.937663012181451       0.196572367019700       0.125287354834682     
 -0.114304904837658      -0.510980163321040       0.146560052348277     
  0.595334109706864       0.338513749806374       0.309407813435961     
 -0.296164454263288       0.124189758503433       0.455048273314993     
 -0.130941487684366      -0.733160716059661      -0.487198760328379     
 -0.483306113097503       0.570560078589610      -0.453065439082797     
  0.532201020168924      -0.562549763373054       8.300706735349629E-002
 -0.725792544750113       0.629103461294920      -0.640405533639812     
  0.336044781393964       0.992890459236580       0.245933606719718     
  0.128270442683358      -5.601360224547308E-003  0.265026817514719     
 -0.260623718925778      -0.175543935035980      -0.645124932606351     
 -0.763319504928346       3.143777905977732E-002  0.193864791307240     
  2.956387588095880E-002 -0.572294355129283        1.26081356985765     
 -0.199351090109894      -0.397485816028204      -0.270942206582589     
 -0.126348084174520       0.460730588275510      -0.412771886373116     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.30967644659052        27.0826588846732       -5.05021330912757     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.73649661752790        11.7280192382684       -2.16787610083495     
**************************************************
     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
--------------------------------------------------
  2.585444779000044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83349214423022       0.181015571920095       9.281653116125024E-002
  3.047135475977938E-002   8.17039494280732      -8.981147650384824E-003
 -2.357368801871449E-002 -2.434380450468640E-002   7.90229792037306     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.92319685860878        2.41781512384898       0.846302988196720     
  2.988044636842111E-002   2.11467406253367       0.833373907971606     
   4.06573140024604        6.40949885670173        1.03826839586838     
   3.70738850462266        1.87208037917815        4.70027694005199     
  6.376183126017294E-002   6.20890962985350       0.496140967833525     
   7.54250048316671        2.07898844427006        4.88366236036633     
   3.62377124072202        6.10728955659529        4.77278571948739     
   7.68543628049460        6.08957566095142        4.81463437544488     
   5.87250110587075        4.37026946093996        2.86191755136847     
   1.92829596066600        4.05232406119174        2.86269687222247     
   5.92044802832343        8.21597312605332        2.77393807707985     
   1.83992960323137        8.12906117029809        2.73535319393646     
   5.70237352143872        4.20140786739409        6.66951061395709     
   1.87856394006784        4.03200081577858        6.72795091169906     
   5.79940021783102        8.28325113199718        6.70563723211294     
   1.89085238073409        8.19049116777791        6.68692708997676     
   6.09368205042169        3.77311920780596       0.886058935511024     
   5.40705833916982        1.88168714546213        3.14817638907463     
   4.04115187858950        4.38395358971418        2.43995241248076     
   1.54856932568864        4.36007898828842       0.795209487248091     
   2.18746848527170        2.07452865822718        2.56829373956374     
   7.66019571967602        3.81137679452644        3.21844329251635     
   5.47077761980809       0.366275756701565       0.706564880598345     
   6.31162745646216        6.32253989164981        2.45855373679825     
   3.88125798881734        7.94011203458611        3.03517287051058     
   2.11093896888771        7.68932185134726       0.700034202808222     
   1.75567014085513        6.06171384292790        3.05711320415413     
   7.73795565633552       0.461694096313775        2.34182196715038     
   5.65158145910175        4.79090368178348        4.76214521792841     
   5.61062352379840        2.02259561522996        6.41098979933226     
   3.76572484430833        4.33912734195250        7.01805587591901     
   2.36826843198568        3.86229507830323        4.81455129024418     
   2.11660997781863        2.16140487434166        6.97167052129255     
   7.67905897030065        3.98624524223921        6.43033215343570     
   6.27690969298779        7.91887964161229        4.74431236771796     
   5.89232230133583        6.24925458470205        7.10302196332013     
   3.77201290988520        8.02214706051724        6.28318062707107     
   1.55600232379945       0.175833429822053        4.60601298299148     
   1.61008545582289        6.03592937445819        6.36793182429311     
   7.69309028647282       0.398244062605078        7.05058878910381     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.023903287547     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.778227693606663      -0.281550725253916       5.993655963466503E-002
  8.500511452824470E-002  0.363561283940382      -0.396968899669331     
 -0.188308003226431      -0.354715025972514       -1.28729885076918     
 -0.265962659102659      -0.553203984999770       0.108265974310085     
  0.177149114889609       0.254463491832142       0.896472536434337     
  0.160729242575861      -0.503785880371959      -0.372506064286493     
 -2.934676195315703E-002  0.160124152298876       0.459661702006446     
  0.406639856929265       1.859020741297421E-002 -0.425732932021978     
  0.324319710922734       -1.53693060766215      -0.822329032184116     
 -0.380645177870716       0.397784268859468      -0.661170993438583     
 -0.643499637187888       0.603546321214205       0.111877189992419     
  0.428352017088671      -0.154880385049962      -0.755716540486675     
  0.347685697776516      -5.843664815241131E-002  0.944143226758292     
 -0.211777353219843       0.749122320630293      -0.192155691413767     
 -0.390384785007084      -0.726008570057909       0.240356730020166     
 -0.400809619608748      -9.246223101235089E-002 -0.247732798280493     
 -0.347861547675868       0.258469183475619       0.118435345477802     
  0.821267267821410       0.518977696420647      -5.704289613322849E-002
 -0.822743328232284       0.522902845831005       0.272130841173582     
  5.045366753517964E-002 -0.677999743376991      -0.418371182516917     
 -2.380559035836427E-002  0.290322444257511      -0.413379515150513     
  0.501690870394094       0.254563439346318       6.142048371683629E-002
 -0.638988029807600       0.191397426563495       0.203459722337613     
 -0.525022701597967       0.281233863631865      -0.221078655526865     
 -0.177565562715580      -0.785827765118906      -8.454778098002266E-002
  5.628827092517045E-002  0.517527956907558       0.687762729671653     
 -0.140376548237579      -0.536745533877472       9.315569809887186E-002
  0.626559385250908      -0.127798029366570       0.555638730092747     
 -0.737877678249623      -0.530913215444237      -0.518706895228659     
 -0.448808048601989       0.528353142423222      -0.408211176142112     
  0.775394495514665       0.137339011622472       0.498056694556364     
 -0.415830808393477       5.656098229647806E-002 -0.154484504771052     
 -0.299897755446653      -0.638572009340560       0.301894297343566     
  0.568338534473533       7.854190124502898E-002  0.122406936028683     
 -0.454466498783998       0.608543479188866       0.720025674446837     
  0.257748453382730       0.547430980910500      -7.868412893362170E-002
  0.556694922125007       6.056028402723924E-002  1.958996141511248E-002
 -0.191773831785757       0.672565072594436        1.01895551992797     
 -2.170378463890534E-002 -0.412359089868774       5.734480245665968E-002
  0.846234392934717      -8.389384015206192E-002 -1.534364987449517E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.5964831804007       -35.5035037422672       -22.8968387135754     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.64126498279467       -5.36368192795310       -3.48477501969367     
**************************************************
     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
--------------------------------------------------
  2.585444779000044E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82596352143185       0.172886184138629       9.023400126846237E-002
  3.047009230243883E-002   8.17064278177355      -8.245546712771695E-003
 -2.355090872758909E-002 -2.432028104881073E-002   7.89466191769280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91803815450095        2.40862283831914       0.847337349947853     
  1.719081283585732E-002   2.11772759957508       0.827662383855921     
   4.05525350325047        6.40223486805120        1.03932849653008     
   3.71074629333303        1.86458807092996        4.68841970393336     
  8.109790872880794E-002   6.20274978381159       0.486160324084608     
   7.53889055140653        2.08061215206153        4.87245182213632     
   3.61051935697196        6.11150559195058        4.77149245952997     
   7.68427375455351        6.09204086171503        4.80986600203539     
   5.86613604830110        4.38191636213870        2.86515057203912     
   1.94197733328188        4.04667876084005        2.85524717296308     
   5.91029152813035        8.20082691166640        2.76754911571945     
   1.82467655007732        8.10567646654462        2.72441289768413     
   5.69393138011962        4.20494804896729        6.65570191022822     
   1.90785495151238        4.04372194230329        6.71208156030954     
   5.76465304423490       0.109302617071094        6.70190197324463     
   1.83632764509708       2.443568905823676E-002   6.69369025671037     
   6.10544588359285        3.80062780954189       0.865521893245940     
   5.41724720275126        1.86325931406770        3.16041629512140     
   4.04201274865567        4.40034597914096        2.40860582788619     
   1.55993676999196        4.32156151484759       0.804415274895997     
   2.17096920460484        2.06688679454853        2.57563403691964     
   7.65670292422836        3.82096833013229        3.22908225606265     
   5.46149837202494       0.369604053699755       0.731076858028074     
   6.29549058688096        6.31648185841950        2.44124082043674     
   3.85842337338947        7.94476885040136        3.03292738050560     
   2.13311776964750        7.68225399185712       0.679876828748120     
   1.74461792169580        6.04600634393502        3.06438728904349     
   7.74625794696521       0.440720346709701        2.31083886572831     
   5.64077711727124        4.76417266494573        4.76039108676063     
   5.60231265715149        2.04382350054672        6.42428991744497     
   3.78081190041496        4.30857843263736        7.02024632097929     
   2.35332140392615        3.85214581391766        4.80973644185142     
   2.10169914957225        2.15692027575917        6.93621431267566     
   7.66404672890462        3.97808135259743        6.46820526094572     
   6.24084527275860        7.89112435073660        4.76185962781290     
   5.88602861927544        6.26079459904541        7.11685036928442     
   3.77554940537058        8.03968512041489        6.29220949687007     
   1.55390713626704       0.185375813588849        4.60410459234469     
   1.59777859277652        6.00896204093614        6.38779414360010     
   7.70839694927188       0.377830931454401        7.05092476726310     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.036718775118     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.734350747066029      -0.335468644976742      -8.031915854732925E-002
  0.140334935899177       0.479911378215613      -0.493190208470557     
  5.641721069693249E-002 -0.267174569918332       -1.40556658525760     
 -0.399553160953568      -0.613327442361539       0.284035428374760     
 -3.090041695975341E-002  7.128689683868211E-002   1.02389054744447     
  0.178687385752720      -0.372042265365029      -0.224068289453062     
  0.109607914296191       0.304935812893090       0.465616594252884     
  0.265257469655525      -0.126478080805330      -0.408099875487754     
  0.470587191496057       -1.63745760170017       -1.02833008478261     
 -0.550385157971611       0.279796282137492      -0.663589372782231     
 -0.523252739086602       0.648880267071900       7.856165180253799E-002
  0.588814390262999       0.143664241205464      -0.681820982887470     
  0.629418142003572      -0.175589918580765        1.17349536552334     
 -0.756322179136258       0.191321125122976       6.989871179641723E-002
 -0.517915261040623      -0.620351609880541       0.581686257016176     
  0.126818982072295       3.347787936735622E-002 -0.380405226348083     
 -0.469659129388714       0.168399038006393       0.299504417542810     
  0.872040505193342       0.619461131773101      -0.133857711946822     
 -0.838331207656703       0.338979509896540       0.493576999919770     
  9.774041149565828E-002 -0.498034619174012      -0.399380779933977     
  7.254770136536476E-002  0.395631350419312      -0.441995013335121     
  0.394042864572212       0.256195844665544       4.977175375478993E-002
 -0.578340472614861       0.248384346755587      -1.348111616338655E-003
 -0.469503171304583       0.324744428788563      -6.553405424214857E-002
 -0.229315701964441      -0.892357241676759      -2.339342728110637E-002
 -0.123901703775850       0.521850430840489       0.781495052334440     
 -8.247550408106545E-002 -0.478322010078204       7.547096230100139E-002
  0.498750261958303      -0.237132608501892       0.700376024696495     
 -0.784786950360983      -0.340191773480042      -0.431743737193551     
 -0.308260640118681       0.244375261625876      -0.495685062015441     
  0.740047509268696       0.329868992648002       0.406932657909860     
 -0.278444777821904       0.192994622931562      -0.282501703778814     
 -0.210264511846089      -0.530738931811164       0.394420705215173     
  0.546169243475250       0.148028561835945      -0.182091492882137     
 -0.322541915861031       0.634821091708796       0.468632525711361     
  0.222878334079646       0.434795455740137      -0.241680927665005     
  0.232315853297939      -9.318644995866737E-002 -0.100457802342554     
 -0.277940875804638       0.487022879457404        1.06568215658869     
  0.179909139115824      -0.234508738292467      -0.164263857399714     
  0.565929508662955      -4.104390896534715E-002 -8.364277095179545E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.5072982106912       -34.0194171514389       -20.9717898760772     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.43745576093040       -6.10081055416656       -4.41621772740504     
**************************************************
     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
--------------------------------------------------
  2.608153674907046E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81860938783577       0.164784227566124       8.726457268453983E-002
  3.046633068732586E-002   8.17009197725093      -7.670381552834529E-003
 -2.352400755464268E-002 -2.429250105551582E-002   7.88564419068867     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91390696487841        2.39893089590531       0.847320990196102     
   7.82367102857551        2.28586291805516       0.908126081005127     
   4.04524517928016        6.39403393751789        1.03842263730763     
   3.71361184648501        1.85585935653862        4.67592377523005     
  9.822214268320310E-002   6.19711071034786       0.478397995072307     
   7.53670251189278        2.08165765012796        4.85920041564209     
   3.59701464505762        6.11611861721329        4.77057211613605     
   7.68200550076793        6.09356121133539        4.80280907463412     
   5.85971702647371        4.38707853250198        2.86264731444065     
   1.95276708517897        4.04239065723092        2.84392338544749     
   5.89688031080758        8.18880515383307        2.75910057742059     
   1.81300698541088        8.08202494903413        2.70995320070885     
   5.68881354516551        4.20680181070098        6.64670926399867     
   1.93420015756907        4.05518118595634        6.69564414829186     
   5.75905299631387       0.102702725988270        6.69054047238765     
   1.81267787264935       2.847064020077976E-002   6.68867616044876     
   6.11167668594018        3.83449876179780       0.852905656362458     
   5.44194695965361        1.85640456853048        3.17239819985319     
   4.02839307403997        4.41899790420500        2.38347581215077     
   1.57383222592130        4.27678062064860       0.808775317554795     
   2.15375062039969        2.06524272173625        2.57870932029994     
   7.66095943001602        3.83304425014774        3.24234372590313     
   5.44333219722666       0.376360826199058       0.758525961912408     
   6.27484003812659        6.31543229669428        2.42202320382783     
   3.83824374192994        7.93176383094802        3.02414376964188     
   2.15279567514015        7.68146686774930       0.671191483588790     
   1.73288889413718        6.02387767871927        3.06954060590748     
   7.75741757146655       0.415243084397196        2.29083147139460     
   5.61686275817826        4.73057934569712        4.75510122938187     
   5.58979910715759        2.06976879697505        6.42789349979579     
   3.80679734000196        4.28296781559421        7.02951810703372     
   2.33824062315804        3.84638543020558        4.79689276207532     
   2.08466067337069        2.14380948892341        6.90892862932856     
   7.65470972942842        3.96759075649497        6.50198700408693     
   6.20115398713783        7.87215283170781        4.78442405840095     
   5.88211970558866        6.27806138435707        7.12565838212475     
   3.78083103344157        8.05314881451725        6.30151007140492     
   1.54647119787939       0.202453063808685        4.61224446385913     
   1.58896422467539        5.97747669450385        6.40390326075552     
   7.73203884155063       0.354450209561756        7.04841449339095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.079925413287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.646945344706385      -0.346234807710063      -0.216681218511593     
  0.198538622265614       0.565001786974559      -0.533344415968607     
  0.279519631602942      -0.227671474792958       -1.53393865761873     
 -0.490408166250457      -0.603238957948514       0.439386123938217     
 -0.236198620356031      -0.118906896588248        1.16829411657088     
  0.179768917759609      -0.251231068289731      -8.991394762641075E-002
  0.282144885257573       0.362126625335420       0.440401264231206     
  5.764212168762251E-002 -0.257293013491613      -0.379281874626083     
  0.479342135327690       -1.64367534391568       -1.12182857355652     
 -0.678758227969691       0.150115015068323      -0.624592053712268     
 -0.349966363225125       0.697771984075667       9.814514345027357E-002
  0.710574133649657       0.409527178209406      -0.490011203419694     
  0.909400533146672      -0.268278867592147        1.30553917871355     
  -1.12284289867059      -0.451866936526808       0.318172332012601     
 -0.617773576527322      -0.432740577695487       0.866544479138490     
  0.776620952138235       0.159072920680993      -0.455619147754051     
 -0.486896566111044       3.581165480814977E-002  0.460717364206436     
  0.793263616162254       0.621421904987205      -0.193312829131290     
 -0.661060556962745       0.105136007055662       0.692977231146584     
  8.744226913023632E-002 -0.276961219049917      -0.327506260383202     
  0.177062011023056       0.446989609183955      -0.436723918997730     
  0.221348298383898       0.294121223569761      -1.894039117747767E-002
 -0.439499408072367       0.307857380028098      -0.189460046257131     
 -0.391090182639517       0.310259473016670       9.086926834614689E-002
 -0.261667873603488      -0.829501363777275       0.101790344418061     
 -0.310368847170835       0.507623066087020       0.761210407091287     
 -6.595489446258976E-002 -0.362891085769855       5.931539966188579E-002
  0.295253256675175      -0.278992445072456       0.750651189582696     
 -0.701202106930017      -0.125812392627365      -0.366503636877319     
 -0.158225088756125      -8.124796799789025E-002 -0.503663050011453     
  0.479656221080809       0.474062570059008       0.292146179168900     
 -0.117852238897526       0.250779405641937      -0.326507292207490     
 -9.826017728696203E-002 -0.322835296139767       0.424639989622681     
  0.457632550283945       0.231693621328091      -0.458495759658669     
 -0.145765094410061       0.566765550456187       0.106710245235204     
  0.231115753571898       0.281138373022670      -0.370481838730923     
 -0.117978063807280      -0.215468422678310      -0.218410692469183     
 -0.272032886269107       0.240492442443177       0.916347509906605     
  0.345168312193935       5.362722686815395E-002 -0.362496170627638     
  7.668560732639082E-002  1.626602301799173E-002 -7.343762785625269E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2858376988282       -33.2701545565654       -18.8217570463253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.59357569216091       -6.68890457047405       -5.76415878666996     
**************************************************
     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
--------------------------------------------------
  2.608153674907046E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81238246448617       0.156313071278763       8.338030896187160E-002
  3.046231978972380E-002   8.16897162997636      -7.725488594129244E-003
 -2.349564369364698E-002 -2.426321059037578E-002   7.87613614597406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91163264299952        2.38809563572979       0.844575458368390     
   7.80601636947029        2.28088469802027       0.895843711444843     
   4.03641576983410        6.38511304988779        1.03577437344145     
   3.71552760356949        1.84622350810750        4.66388079664990     
  0.114163709190072        6.19148915480543       0.473014983228901     
   7.53629200660213        2.08160405953733        4.84476238058330     
   3.58382098956923        6.12160377385850        4.76860592055674     
   7.68002231806266        6.09466676565527        4.79311479339088     
   5.85703968718340        4.38459026905785        2.85404320217850     
   1.95976193471460        4.03860429231626        2.82917084603510     
   5.88291164362914        8.17945839263034        2.75050735675716     
   1.80528928667153        8.05978885109553        2.69292188182735     
   5.68877724808147        4.20669082880275        6.64205118882208     
   1.95602920568007        4.06487813721835        6.67861328648630     
   5.78304833116733        8.26299389108087        6.67357379055070     
   1.79230877533481       3.285139922723172E-002   6.68169105884867     
   6.11058024280993        3.86927022402273       0.848265786666534     
   5.47775816169182        1.85862683929852        3.18296550272396     
   4.00425035994342        4.43784876724055        2.36334653500389     
   1.59071299339129        4.22858206393696       0.808769289323949     
   2.13658303490225        2.06873913008557        2.57712620926372     
   7.67086840499801        3.84609377631015        3.25465273983692     
   5.41930182185443       0.385690775076371       0.788392726193731     
   6.24866346977567        6.32137773136720        2.40267917392225     
   3.82099769039965        7.90299504527383        3.01617744501280     
   2.17085979755559        7.68687108299661       0.669425883780456     
   1.72266840132640        5.99828520722625        3.07343388806131     
   7.76849735308832       0.384218651241289        2.28022138582166     
   5.58440625308933        4.69583648869396        4.74322794012006     
   5.57687427204588        2.09569878746477        6.42320748715419     
   3.83915758204038        4.26504543832199        7.04209844741799     
   2.32157623904615        3.84779214418632        4.77529327266826     
   2.06548600230077        2.12513432217137        6.88921232644650     
   7.64761622836382        3.95767318885316        6.52605693405572     
   6.16351935008851        7.86101934955168        4.80582987591320     
   5.88427580245687        6.30022625339790        7.12831614465657     
   3.78358549535048        8.06162806472695        6.30648648272002     
   1.53606202774780       0.222262301740626        4.63307919439208     
   1.58536462581485        5.94521759038006        6.41441191342390     
   7.75981846159640       0.330231687813847        7.04597030855289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.088197292600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498196988497346      -0.299107490237868      -0.315848137881269     
  0.268352740735550       0.599295199790461      -0.510362942692853     
  0.469861297949938      -0.232658515682737       -1.64998264317965     
 -0.539342084187643      -0.526166005387818       0.545041842632984     
 -0.404222010612206      -0.276060800348983        1.31058493520304     
  0.173613453495388      -0.147625706232012       1.503255717426603E-002
  0.463294070408379       0.324851640305078       0.388358210783764     
 -0.153831599408183      -0.364992264421618      -0.361956584260702     
  0.313261390831907       -1.53625536063418       -1.12466495798545     
 -0.753162778146904       3.004963401748065E-002 -0.562916734463670     
 -0.181260938374402       0.762878077881428       0.144793304141843     
  0.798222280961924       0.624766240614630      -0.223980467431600     
   1.12593068301922      -0.312082861325646        1.28802315267486     
  -1.27876120264069       -1.08050989952726       0.511667329542854     
 -0.683805944187527      -0.208135052602445        1.10321120782771     
   1.50035557924779       0.248085630258288      -0.473901680895941     
 -0.392745499202859      -0.119356210461667       0.547425784910723     
  0.609750048336656       0.547241983142573      -0.228961329335986     
 -0.345581581813118      -0.159668253473176       0.858984428346684     
  6.244638541090438E-003 -3.684808340957713E-002 -0.240941056061878     
  0.285138955579963       0.405232296750551      -0.400710524748089     
  3.311221452629655E-002  0.340653355210758      -0.120913461611987     
 -0.260573627043147       0.360068879976263      -0.379077907384545     
 -0.278743515371281       0.188894751829613       0.222262770850917     
 -0.279550974640149      -0.619402901592303       0.242638011309296     
 -0.492989171723451       0.481557480021762       0.658508267091114     
 -0.102708868001331      -0.166252856573895       1.723599597775948E-002
  7.831321077795853E-002 -0.241730967069811       0.709267234794012     
 -0.532194708960266       6.333839718367765E-002 -0.240309015863459     
 -2.809820503655348E-002 -0.411940559578028      -0.447396018401781     
  0.105068528827077       0.564263406653953       0.165640922260387     
  5.766484460514364E-002  0.196368079426979      -0.254086040222385     
  3.099933435359186E-002 -6.831554454784367E-002  0.400569036343667     
  0.322869475898843       0.300232981985455      -0.661923973954853     
  5.538655159909289E-002  0.450630226961431      -0.292880802083639     
  0.254946642254562       0.101312803869222      -0.456625583699269     
 -0.425229117694716      -0.287469312819234      -0.307767576274245     
 -0.215193049004162      -1.604533526119735E-002  0.604142772606536     
  0.434367061324211       0.426078142829332      -0.503805908581253     
 -0.564962008211144       8.339170596296211E-002  4.610229196222437E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.7050322945600       -31.6304882915745       -16.0331355857618     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.08611966869628       -6.80269273520681       -6.99829220407554     
**************************************************
     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
--------------------------------------------------
  2.608153674907046E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96207910052210       0.268572214545812      -7.627710390534170E-002
  2.917473190444810E-002   7.86964261344295       5.022956392649712E-002
 -2.405702849205623E-002 -2.484293497494108E-002   8.06432180110464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.06208174468715        2.32244445225521       0.829977149372909     
  0.160083573186997        2.24049638404165       0.950908222670375     
   4.04244313157225        6.16016106915197        1.01061536103309     
   3.81173546027434        1.93138153617318        4.72826426637727     
  0.121595908908578        6.19319512001878       0.910681743573322     
   7.72961959180408        2.12582675252203        4.90536873521033     
   3.74025870590908        5.94190086430140        5.00846062561463     
   7.69970821071742        5.97427092891249        4.88101877643866     
   6.01455912631416        4.17393298438516        2.87337892342555     
   1.97968060904999        4.17867118179620        2.99840214451459     
   5.92620522416258       0.244706567977823        2.78677969078505     
   1.99251119462896       6.916837996589445E-002   2.83427378157580     
   5.99886229118202        4.28671345269465        6.96068245914541     
   2.02787304415153        4.04488196032267        6.97095735478108     
   5.84006715876952       0.314164524879721        6.81346203702755     
   1.94139687911734       0.164165624008288        6.90336938910508     
   6.21691469796474        3.75958202669130       0.824161396709716     
   5.65990569428156        2.24007293714345        3.08326584096199     
   3.98286181061173        4.44558600977931        2.54463456688882     
   1.61654842928521        4.49199370121407       0.852510082895778     
   2.33131065471005        2.36297294804797        2.34388619070553     
  8.449516104586852E-003   3.62722029035286        3.23932764434240     
   5.52643094503124       0.505248653339641       0.847530347588544     
   6.28528905144741        6.17370436829606        2.51429942706173     
   3.85619616176623        7.81170630190457        3.22430482884740     
   2.31319669781395        7.69448838753109        1.03735173792984     
   1.76239953891206        5.92001109516172        3.50710672996422     
  4.978126139586218E-002  0.430138260624671        2.51855274195909     
   5.74762646049953        4.58651541699369        4.68923671936582     
   5.64822524856103        2.13987501430162        6.33861240326416     
   4.12920532252053        4.58246394576314        7.25098104604058     
   2.42046572285348        4.02868100783992        4.91524835235982     
   2.23137789775332        2.16522857540692        7.24398834695889     
   7.85082590837515        3.86974378428330        6.52629474901469     
   6.30107322842857        7.93077797735649        4.78594150667709     
   6.26778453022097        6.26770328867332        7.09836667751202     
   3.88078898859520        7.88194386059040        6.51833836486332     
   1.72318800065692       0.511705626410547        4.70760205541094     
   1.63747279978830        6.01953942126565        6.54143701268838     
  5.595072893964135E-002  0.366798695340786        7.21198799781199     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.944035582310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.235401739707585       0.298871420001655       0.136251921648770     
  0.975273010459685      -0.706370660501752      -0.156151723996194     
  0.873195304521613       0.531393083260454      -0.463082442897952     
  7.047065471430767E-003  0.115711125099689       0.182563900290859     
 -0.544665085336102       0.995067282644214      -0.570007453142057     
 -0.202012481307299      -0.426944718103785      -0.512165579284953     
  0.196242551454262       0.835327587814510      -0.140378355621165     
  0.881421068247871       0.635853927823820       0.144626805151914     
 -0.715065627118716      -2.431707660658106E-003 -0.870088257184130     
  0.333307248830983       -1.64294065858379      -0.986199511914525     
  0.291657935975661       0.447341214498667       1.850251576815665E-002
  -1.32808955816608       0.985906343220085       0.938779465875835     
 -0.249175477159153      -0.803379613598184      -0.522197885266627     
 -0.697540078976597        1.17914482279437      -0.631824116698368     
  0.522093025890692      -0.567182626387281       3.568813294446967E-003
  1.724172181947101E-003 -0.307873478898982      -0.400122872669710     
 -0.297425897590554       0.665806778875672       0.759030642485643     
 -0.104750452112755      -0.352318361801760       0.231418659644872     
  0.568792115822263      -7.212538590314242E-003  0.238612952687775     
  0.243770074579069      -0.121026763525985       0.264470034155276     
 -0.333783667702852      -0.390262920596373       0.959279753348997     
 -0.310764673717482       0.506729415735274      -3.770794418812736E-002
  0.163333474012351      -0.381044902170496      -9.971282945223151E-002
  0.140508566469088      -6.477702294083336E-002 -0.195654365988587     
   1.00813608898583      -0.246607877189919       8.489116996773599E-002
 -0.459315670037684      -0.364919202183706      -0.866664767358733     
 -0.710229091617396        1.23974153883751       -1.21788644632394     
  0.184276700895938      -0.639171512160262      -0.216170211838270     
 -0.110654778892143      -0.248403198885852       0.676568946873533     
 -0.303476820111027       0.595204481005048       0.639554818962497     
 -0.579725112779119      -0.600475749815165      -0.137775340145793     
  3.097468891232929E-002  -2.06712414093512       0.557226075102076     
  0.146109014573886      -0.103243701249819      -7.645849581997147E-002
  9.089242411536812E-004  0.727868081726392       0.320437511880295     
  4.230447921353689E-002 -0.212319093232242      -6.298990101917662E-002
  0.275409249371175      -7.263754976031475E-002  0.278354138648179     
  3.558662014116884E-002 -0.122734811592212       0.259055470992007     
  3.941232888882075E-002  0.549843765484691       0.440676031936983     
  0.261177281808612      -9.451690910092211E-002  0.749708145387427     
 -0.532973104625030       0.159149848990696       0.283030835958799     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.504186664738374        14.7806229721836       -25.2445270169735     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4243308522667       -8.35841792259019        6.55907413767048     
**************************************************
     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
--------------------------------------------------
  2.608153674907046E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95488517263730       0.273446597006283      -7.092226508001027E-002
  2.915570393032049E-002   7.87209298441819       5.970525981183993E-002
 -2.406925276943796E-002 -2.485555860085002E-002   8.06841958510963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.05355898231112        2.33134994174979       0.816902775450327     
  0.160259024306802        2.23541806715866       0.975985565066537     
   4.05166744243709        6.16946230370658        1.03587684340999     
   3.80686227764614        1.93962138282768        4.73816290125406     
  0.124451651913926        6.19378731142623       0.918054162727961     
   7.73392131876797        2.13289534098804        4.91351458412934     
   3.73668516332164        5.94137796530217        5.02374346490581     
   7.68661129110824        5.99144292605287        4.89425472281696     
   6.01982805000463        4.19481004559661        2.86627559818434     
   2.00873606033707        4.16221545039324        2.98912622369842     
   5.92388674427346       0.220222492262928        2.81340419136622     
   2.00901869317851        7.92537391845769        2.89973339438124     
   5.97982362950521        4.29462450390871        6.98043581303572     
   2.01885289315650        4.04947065910694        6.98058417141561     
   5.82241760666206       0.320797970544232        6.85470377810943     
   1.93170513440072       0.146880028989456        6.90592035717351     
   6.20774744242555        3.76289646497624       0.856558274903813     
   5.66341089708725        2.27236473786400        3.08645532293738     
   3.97688160575492        4.44878696110509        2.58352673529890     
   1.62216871310384        4.50804132225321       0.863515945909017     
   2.33960741424323        2.38650707933762        2.33831388227693     
   7.95455175246289        3.90649883358373        3.20393498665863     
   5.47737703867728       0.507202567645798       0.875576829284004     
   6.28206900916271        6.17705422899468        2.53349249443037     
   3.86350474647875        7.77707116644777        3.23987487001464     
   2.29998033339496        7.68311897154236        1.05780368023575     
   1.77320246782749        5.93327501219038        3.51539874947624     
  6.053850956879592E-002  0.411263102823736        2.51704750657044     
   5.75086200445663        4.58114783681455        4.71886129912033     
   5.62955002739745        2.16739402983949        6.33473826055631     
   4.11565575056331        4.58369029782507        7.25267194941378     
   2.40416277649264        4.04486275091383        4.90455281513600     
   2.22120080258678        2.12819281841583        7.21323902209431     
   7.86501064197777        3.89037513205605        6.54504523264872     
   6.29515569527829        7.93908608098668        4.78455733164828     
   6.25543277312926        6.28525052829477        7.13313561250463     
   3.86221135003273        7.90835693287432        6.53043884421990     
   1.73163691663647       0.526576080937448        4.68900444982780     
   1.64118694042548        5.99114050269084        6.55264327398751     
  6.139623756919137E-002  0.359752325996200        7.21729970323854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.906911577287     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261806625115202       0.276011667356020       0.143894959848613     
  0.943590527352807      -0.623859888828112      -0.308437200116526     
  0.675243566910423       0.516132886246387      -0.481122949967588     
  0.105583540150372       0.102099023616995       0.111533087169140     
 -0.472875094304288       0.975187809840741      -0.566290668899652     
 -0.379857917701074      -0.222883346792318      -0.342813309251149     
  0.257018950389254       0.841105088542918      -0.196992484934489     
  0.985289553676665       0.363766937131441       0.160814666819837     
 -0.850331601224807      -0.318527140327550      -0.259708068015178     
 -6.566445981247361E-002 -0.714251728750189      -0.637245413575499     
  3.484962796080598E-002  0.983614030049642      -0.166033638482477     
 -0.869210165976468       0.806624532480445       0.957933153763152     
  0.132395949925242      -0.847976265887894      -0.728078789412018     
 -0.722100510749333       0.814004284132356      -0.720998642645056     
  0.485767410306241      -0.292471719522241      -0.274211359733628     
  0.141012696849394      -0.207395410443980      -0.393773470397899     
 -0.270306396578764       0.750440567110568       0.565485658229711     
 -8.868265035022606E-002 -0.579243456486003       0.251240324430789     
  0.633829855549111       9.104519525000113E-002  3.521261511008959E-002
  0.287710414189823      -0.296415017689931       0.417227241774939     
 -0.392910287858994      -0.714469717201065       0.866055566430325     
 -1.957923019028140E-002  0.482074996997221      -0.314988212860084     
  0.370566840754122      -0.456443730204642      -5.398281520389672E-002
  0.180845092759878      -0.236198206090469      -0.253549785250968     
  0.816818788464036      -6.069159887865527E-002  5.762935693771385E-002
 -0.385657247459060      -0.351445107588206      -0.932141355777628     
 -0.769251657718205       0.841473693474418       -1.33406790175230     
 -3.003243412547984E-002 -0.533055111900443      -0.230088911140638     
 -0.106245204765858      -9.360667137928839E-002  0.397680400499992     
 -0.167918979804386       0.328201265105328       0.858007084587772     
 -0.654268324958364      -0.573153850981162       3.509030801231065E-002
  0.100725459763235       -2.25520621063721       0.548309036353664     
  0.155854348648698       0.352154256037119       0.101584188848190     
 -0.211483801257207       0.648551047873530       0.395692785306612     
  6.961740350569462E-002 -0.195723818268060       5.643903193204653E-002
  0.204343901022439      -0.207902858595202       0.302508818783613     
  0.244049073992885      -0.303773720022237       0.263037773029577     
 -4.224643828671659E-002  0.481391365485616       0.541514043723019     
  0.189343164594071       0.292756785467236       0.753973209480285     
 -0.793372013688254       0.134598750722499       0.338165855451156     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.497601894603272        13.1250352828342       -24.7350033418002     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.2002735009921       -10.1673820436917        5.02768845122417     
**************************************************
     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
--------------------------------------------------
  2.608153674907046E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73726632802352       0.220211406908103       7.921825254970166E-002
  2.961173017722714E-002   7.95474379432391       9.884230730292154E-003
 -2.404035929121116E-002 -2.482572121670267E-002   8.05873400376770     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.91617877903179        2.44985013306218       0.832705359805397     
  0.231481924626020        2.10517067041404        1.04852449863329     
   4.17906348684137        6.26039421817030        1.04826839116720     
   3.70099308836793        1.85048243750498        5.02258082364846     
  0.105088817249336        6.12075858720477       0.897294426909798     
   7.53458075675935        2.21037468742697        5.17517410166354     
   3.66908887454674        5.99435812190854        5.08058961227095     
   7.65150631086367        6.12574698870623        4.94982525764209     
   5.64794556415225        4.14525816277487        3.05408202831242     
   1.88999955812118        3.97407351633442        3.06702179563533     
   5.85225473507304       0.271438560551627        3.06364112634854     
   1.98485192080501       6.388536916997184E-002   3.03333033219949     
   5.81052284499551        4.13364278199305        7.06540575757862     
   1.82596358400205        4.08618463612357        7.00652860103033     
   5.73650888099667       0.241862456623696        7.00860201033732     
   1.88669667768169        7.96962469866423        7.10219866378265     
   5.99458049989936        3.81473210054632        1.00226545704482     
   5.58093693335218        2.17659231195823        3.35883463381317     
   3.73653256363428        4.45296786520806        2.60994197628311     
   1.45880644488889        4.29282288702610       0.745439841148810     
   2.22632049576672        2.08489316456955        2.58514710055466     
   7.67584203372187        3.95758761436437        3.29834784303695     
   5.43541254827264       0.597087826429482        1.12222444975252     
   6.09622664063911        6.08660444643263        2.71496819552081     
   3.82989746763984        7.73846386963802        3.42536724455911     
   2.27449606828880        7.60252772881309       0.839495813324076     
   1.71480230855500        5.83468705944592        3.37293925558579     
  5.715047874812570E-002  0.330108981269097        2.78106333978829     
   5.51589048906125        4.58132762857984        5.04120577456193     
   5.49612442799306        2.13921758714535        6.59074830088837     
   3.87144808651293        4.47318363959067        7.49185056556885     
   2.18052733799748        3.69831431473303        5.15252642849552     
   2.13657046719846        2.18240774107294        7.33553117315879     
   7.71208958073064        3.87691648085303        6.85366547904907     
   6.21036959436638        7.83011794628782        5.10180566950890     
   5.98876024897292        6.25049347029416        7.37265519641735     
   3.90516717417153        7.86061313002738        6.71303235990127     
   1.61062857632017       0.382144828704618        5.22092530366168     
   1.58922718664156        5.92904165473120        6.73680339169378     
   7.68556181754635       0.479837699683617        7.50054218346074     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.027614667400     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.487341103708820      -0.381922650484751       0.819621321865886     
 -0.970987071348062       0.285696241064370      -0.194183466631241     
 -0.144464961251909       0.207034992159849      -0.120297710851206     
 -0.187499782278069       0.171138422455834       6.904265387571991E-002
 -0.154137195916811       0.276065852219160       0.132438439589812     
  0.359670604385926      -0.411615611438246      -0.791272949602425     
  0.121318929149619      -0.246622000732982       0.247924972664838     
 -0.379880414869757      -0.833190353138602       0.366620316461565     
   1.30704903612224       7.891448258031239E-002 -0.215662252547585     
  4.491422188899605E-002  0.196545252121394      -0.396651519838050     
 -0.538466078620310      -0.592253678808818      -0.365741522026306     
  -1.11963743712489      -0.108344943115782      -0.495753251948515     
 -0.701744008759067        1.02192633087468       0.225215419150796     
  0.967208328119401      -0.789373177516183       9.263483778720716E-002
  0.764469103756962      -0.915922670259547        1.00214493737944     
  0.500390526236722       0.476629977363651      -0.645828817518085     
  0.200902063863986      -6.290702091509788E-002 -0.110637468453555     
 -0.499168036611786       0.317574787724560       0.637139644393674     
  0.662112756387339      -0.663658983167615       0.350806214174795     
  0.256680690868143      -0.232717313076024        1.21097489685395     
 -1.417169878683776E-002 -0.125883478282693       0.406859423123792     
  0.415242999697484      -0.480081540970845       0.448023614244680     
  0.100813502907724      -0.504830383744178      -0.373526238331662     
 -0.136531083731404       0.904305974569312      -8.755100691414779E-002
  0.897369812804000       0.242670582244850       0.236206065355272     
 -0.688218616862972       0.233271304650183       0.977144444990953     
 -0.288454856150799        1.58883250553119      -4.416352909936905E-002
  0.310704066686006      -0.423429975026389      -0.220194132427489     
  0.218056535663213      -0.364467393528230       0.204850487528084     
 -6.851927450469963E-002  4.401204729915395E-003  0.297073727297246     
 -0.381343344590564      -0.430927026660846      -0.939292384274405     
  0.297029744273271       0.137478567741306      -0.281090159044639     
  9.924482344695362E-002 -0.571039291936921       0.105528536524304     
 -0.750649794534535       0.178723317538541      -0.582078857401377     
 -0.513325426785641        1.05364440174986      -0.776470639499215     
  0.440711291764322       4.915290507420751E-002  0.308515671571681     
  -1.00360932217308      -1.067198270913694E-003 -0.215359186490967     
  0.124275700619409      -6.143374475062908E-002 -0.769908630555326     
 -7.233445988800237E-002  0.515527243908720      -0.679027224200763     
  2.479487680549217E-002  0.274079133467964       0.108885854767615     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   43.1175246228560        8.23509359659529      -0.750870835639791     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1990964187023        5.56745126798744       -4.18898020070847     
**************************************************
     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
--------------------------------------------------
  2.628258761846990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73797458822838       0.204958914239055       8.167667630552312E-002
  2.965540976594527E-002   7.95984328431214       1.579867255769821E-003
 -2.403251275811511E-002 -2.481761834932099E-002   8.05610371350056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.92233401996465        2.43407468278653       0.855548827619071     
  0.218898534392806        2.10170491267579        1.03042809539677     
   4.17904091899977        6.25598888852479        1.03204709971436     
   3.68980165074577        1.83831463451735        5.03101647880020     
  0.109308531439639        6.11951497749851       0.902128962585940     
   7.53705969890011        2.18998482813158        5.18271964063677     
   3.67170650793044        5.98560502758332        5.08253334678547     
   7.65972013797652        6.11322612438981        4.94394942622609     
   5.64911848126101        4.15436761490425        3.04706178986551     
   1.89327048356735        3.98514613132369        3.07255818198992     
   5.85640146912659       0.247791242692383        3.04937498017449     
   1.98203737175014       7.585906968900298E-002   3.04150224998143     
   5.81555086210984        4.12146356078138        7.03914778103728     
   1.84535036534989        4.09566256673898        7.01146711637978     
   5.73897512645979       0.228051153648375        7.01565751775107     
   1.88460133213743        7.94749701900631        7.10138702660557     
   6.01015057345586        3.80171562721292       0.984649018937099     
   5.57344570317481        2.18665322756306        3.34795370409931     
   3.76328857220717        4.45898262279451        2.60783499846095     
   1.46200896506564        4.26129170137951       0.731169346992449     
   2.19337598482602        2.09778152861798        2.58149531409806     
   7.66644388223532        3.96097041584683        3.31780092890315     
   5.45323222480815       0.575551976075370        1.10695632795901     
   6.10678531164051        6.09600040605364        2.69650032655333     
   3.85301237645105        7.71897379055859        3.43389202367804     
   2.27481085791556        7.64443903672552       0.867992964300807     
   1.70978663592858        5.82575025108408        3.37805084227518     
  4.668015098881548E-002  0.309812966734334        2.80112476836294     
   5.50809759023983        4.59864080928138        5.02117519321636     
   5.50932139661204        2.16988874518910        6.62355900296931     
   3.88446318925637        4.46031937592187        7.54308707695767     
   2.20344461482593        3.68877310481928        5.10335597273746     
   2.16092723154707        2.15657082689889        7.36764630920038     
   7.71438220178459        3.88196604763238        6.87666223574885     
   6.20124529425615        7.82423178023998        5.07907326700532     
   5.98310049572499        6.24814122106751        7.33337341353552     
   3.93244631738532        7.84279593603396        6.67632367473039     
   1.60009523534504       0.388797093733261        5.24042583094610     
   1.58088241705131        5.93399394820941        6.71322395783154     
   7.67597000640780       0.498039759713765        7.50228761925662     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.974749718524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.511505510615256      -0.330927964138827       0.829286134469892     
 -0.877626899123431       0.290365171214234      -1.956571267142544E-002
 -0.115627136948816       0.315003947877484       7.373479126662610E-002
  0.117520149934513       0.103122962539589       7.104588144910999E-002
 -0.228492162637652       0.155169676869393       4.756429462219951E-002
  0.243987262529218      -0.332886615776013      -0.805678861829703     
  0.179959371161128      -0.100882389609207       3.457462701355122E-002
 -0.667746366542079      -0.683480226226636       0.376841938234228     
   1.44757208289668      -9.696182227136321E-002 -0.233159676899095     
  1.872918414671611E-002 -6.749247153884752E-002 -0.534603554118129     
 -0.639009050455303      -0.351657871326861      -6.730203441377253E-002
 -0.838545101763470      -0.208372457222669      -0.517883713420784     
 -0.735432588170000        1.17290096468483       0.551291613170008     
  0.895577243733633       -1.29086455938511      -0.219476567967763     
  0.870030966866462      -0.699143124838793       0.789125330804960     
  0.525945335018649       0.846196531007606      -0.542553307028909     
  0.207357186823485       6.216914365442323E-002  6.213799937221739E-002
 -0.495742677159226       0.118266668940262       0.611349311867718     
  0.432142698827262      -0.616653497710768       0.309804157674954     
  0.194835552870414       0.212321893841795        1.52274857464964     
  0.118583729510330      -0.109392371053451       0.514118720491308     
  0.365861537804327      -0.439173411160445       0.393233677838308     
  6.065178657215839E-002 -0.503260610270512      -0.302459249311861     
 -0.104417717760465       0.742299307734942      -0.193779101524293     
  0.613877417700599       0.415211114579990       0.100244738300457     
 -0.650894832414796      -5.199238547521075E-002  0.627940926174184     
 -0.175568297595967        1.66232057405713      -0.183691496435449     
  0.247461664582816      -0.330514974099309      -0.322588537489138     
  0.305788197180748      -0.498114951621341       0.330434302553326     
 -0.208590651507808      -0.381148692443573       1.916348705115223E-002
 -0.500214759450600      -0.395430610532959       -1.32492364977204     
  0.176491200386377       0.166293782228454       0.439190369438388     
 -3.316480918297931E-002 -0.254776823878148      -0.278786959779389     
 -0.587019912261872       5.764118380804162E-002 -0.904476710019672     
 -0.370448190659623        1.12121994124142      -0.605467163658684     
  0.586813860536601      -0.154682019124220       0.515422213610647     
  -1.29266637948508       8.566550405316307E-002  8.265902383586611E-003
  0.198314789403405      -0.111778569024561      -0.837156660816974     
  7.671365624416401E-002  0.489344304748046      -0.388666558078916     
  9.201225225162236E-002 -8.855510287070085E-003  3.613233360855635E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   41.2173074961785        7.86943104670650       -2.33103411933100     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.0356593306631        6.80029238661460       -4.45190004919309     
**************************************************
     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
--------------------------------------------------
  2.628258761846990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73980387360878       0.188731671861391       8.300773824938121E-002
  2.969962371266899E-002   7.96540372562632      -6.326319791396882E-003
 -2.402434235099801E-002 -2.480918102744751E-002   8.05336485519798     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.92972137975398        2.41800636577131       0.879870384449212     
  0.204605253359551        2.09903122496168        1.01340341976169     
   4.17875135096023        6.25143167132896        1.01535820050121     
   3.67937330917063        1.82636188279236        5.03966275810950     
  0.113013316334906        6.11870898852832       0.907650947869386     
   7.54069646404940        2.16719892683343        5.18708421229769     
   3.67550659278369        5.97541310840364        5.08504461726902     
   7.66763689850201        6.09979920815732        4.93837084071557     
   5.65741602703987        4.16054795840478        3.03677577375736     
   1.89708789799413        3.99627999673468        3.07712729108127     
   5.85860969827023       0.221372888784867        3.03335073394432     
   1.97475414556086       8.729166877897555E-002   3.04733301722194     
   5.81787393285190        4.11305260679274        7.01345634071673     
   1.86875778253166        4.09934164289395        7.01523057725797     
   5.74544797087750       0.210945380615799        7.02556288856275     
   1.88665721056223        7.92911373850227        7.09894198831655     
   6.03065804273727        3.78990139920703       0.968832670795451     
   5.55923271451458        2.19841820089914        3.34832230815517     
   3.79382187112499        4.45520025878084        2.61011360044129     
   1.46888353326248        4.23585170250155       0.741843627910001     
   2.16229054128494        2.11085904367595        2.58620873887818     
   7.65940959446334        3.95745190239648        3.34273809565615     
   5.46882387560914       0.548631306762241        1.08381741195897     
   6.11810728081213        6.11225876045034        2.67792851417644     
   3.88177730290603        7.70502780398234        3.44419830081233     
   2.26643949399430        7.68469763844897       0.905103566290353     
   1.70279552508573        5.83930887613849        3.38230958048055     
  4.446190777771580E-002  0.281479542120635        2.81684572409598     
   5.50738025153108        4.60638622794235        5.00748085090479     
   5.52183285938215        2.19592830071740        6.65543742059785     
   3.89331363612364        4.44104397514568        7.57458611132892     
   2.22707126296469        3.68249655616676        5.06278011906409     
   2.18562887450350        2.12923412319657        7.39287986922396     
   7.70608258733529        3.88665125153156        6.88283229457303     
   6.18791354769458        7.83621552405597        5.05026890119070     
   5.99002942855959        6.24313699197108        7.30137552212953     
   3.94273385295100        7.82799525711619        6.64299034808447     
   1.59474640575576       0.396367593914999        5.24706053217812     
   1.57382689162254        5.94866245923798        6.68428227705247     
   7.66864035766824       0.513127168597146        7.50450214047183     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.976454599382     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.510372269001845      -0.291622568576075       0.831518455955843     
 -0.713498787461527       0.308507970090216       0.146627975775535     
 -0.152861219085305       0.391962980885710       0.261901555228045     
  0.405597268402309       1.716174073678032E-002  4.270405419683797E-002
 -0.225456436236813       7.171050452778142E-002  2.989532149046522E-003
  0.107703713021004      -0.280113043134211      -0.831227115177193     
  0.211189897054764       5.634450651796468E-002 -0.200344269340104     
 -0.960008018317661      -0.466178626141399       0.377023775859592     
   1.54421421566020      -0.251651689831595      -0.140668425958313     
 -5.041498210013270E-002 -0.144856308721532      -0.694819667574051     
 -0.696518461475935      -9.006464660787146E-002  0.256439123125985     
 -0.436124336468658      -0.349912885604975      -0.459355926934919     
 -0.718911819912387        1.26143361404233       0.800092466677294     
  0.621091959614045       -1.48685570090061      -0.272305938658191     
  0.814184311311647      -0.446522609685263       0.500751509136263     
  0.483797029949445        1.17340377511355      -0.421644473209750     
  0.146598183570699       0.190797529516927       0.174787992485165     
 -0.421437361393497      -0.107203761458900       0.463181358730988     
  0.179201564311168      -0.470605668892056       0.217532623998987     
  0.177910567864468       0.500261880928891        1.42605490520406     
  0.234927526498916      -0.105023482307917       0.562236681351838     
  0.328441358941431      -0.347554272651647       0.310560013703608     
 -9.466260471959106E-003 -0.456494511043517      -0.226196325961252     
 -0.109355979826753       0.493262340892981      -0.265230856990209     
  0.200221100379615       0.544585219796758      -9.681962946173728E-002
 -0.522513592704077      -0.329339429386364       0.197138725455275     
  3.981383265549335E-004   1.42497057240616      -0.315103402888201     
  8.540728551403640E-002 -0.166335245908980      -0.448658829719668     
  0.346788423156271      -0.539598589428487       0.435360803646517     
 -0.327215283086513      -0.714871843694035      -0.175962467342108     
 -0.524066019706651      -0.280663895476584       -1.52416862298228     
  6.615410919146135E-002  0.231680916827678       0.964560044821737     
 -0.181352989191548      -1.896199757187838E-002 -0.554464497056358     
 -0.236771871904166       1.122034051529926E-002  -1.03500075934701     
 -0.155782125450398        1.01643572769102      -0.296503514409654     
  0.582041172409924      -0.356719537270331       0.637424906462259     
  -1.29417974200439       0.131123855385392       0.277993522997755     
  0.243633298098656      -0.155149487735810      -0.788510293321709     
  0.236322483777000       0.274401375998007      -6.147681446963355E-002
  0.190076455376596      -0.257959539330147      -9.675095452034708E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   38.8764650565412        4.36852249441984       -6.51889623032291     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.0191227356928        7.95756882794605       -4.80746796274258     
**************************************************
     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
--------------------------------------------------
  2.628258761846990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84581858616433      -4.616289438254495E-002  2.267929405027012E-002
  2.997330735305088E-002   8.01931207882693      -3.082754170202586E-002
 -2.364646166958697E-002 -2.441895555963465E-002   7.92669287580729     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.10354222965563        2.17238956957821        1.28067907574966     
  6.971179807996633E-002   2.10735240775051       0.867036668523913     
   4.11381936257437        6.18782812702066       0.901040931485326     
   3.74954980243117        1.72187648331908        5.08191409819764     
  0.214295435424247        6.08897417419231        1.04179917335198     
   7.64982446299388        1.86619197794621        4.95460272431639     
   3.73741626249036        5.86010601900435        4.96573025314032     
   7.72481518264080        5.87307778058879        4.92858156231351     
   6.00462514489703        4.02754698806041        2.99869796041891     
   2.07391286072167        4.07804101062906        2.98804994585645     
   5.79372193052760       7.524239095315452E-002   3.00512621468317     
   1.87911007463082       2.113276231688162E-002   2.87555241070005     
   5.94853550184254        4.04503671763195        6.91682997395966     
   1.97399781304566        3.98293969478830        6.95378104474282     
   5.89226057152580       2.263462049626428E-003   6.97234449815216     
   1.99221283271271       2.237372879824312E-002   6.97321397511709     
   6.29953863427637        3.74948409443089        1.06128866692329     
   5.72831465483659        2.07530941365740        3.17273121236285     
   4.03038374452106        4.25443452268641        2.55073573775911     
   1.66700215733520        4.15992646569118       0.981728960488082     
   2.24875890160869        2.03891790179792        2.75003316998273     
  7.277386675109596E-002   3.87282080398690        3.33470943174436     
   5.48443244356452       0.311291261073801        1.08401818371638     
   6.15241583641056        6.05424488469620        2.83605211702207     
   3.94898878770193        7.90143015151200        3.27647983564859     
   2.26914977095299        7.69092713314867        1.06247418774644     
   1.74407255478393        6.03619210253728        3.20175173240926     
   7.80246640624804       0.295361307424358        2.40278108420368     
   5.71162921867797        4.41006092297991        4.82767524532410     
   5.63488899364087        1.96059790001651        6.78299573008975     
   4.00791676795298        4.37673598727056        7.13722510285938     
   2.53425031849819        3.89079317046110        4.70260564465825     
   2.19479444397861        1.98110583379017        7.19291579448571     
  4.133749506590733E-002   3.70218869287375        6.57196331516406     
   6.20416687898253        7.79735877734511        4.92237549319686     
   6.23340814640574        6.14065431188515        7.24864533144672     
   3.96871072323642        7.63206162354042        6.70595628170038     
   1.64320204184273       0.272077670148646        4.84012302549834     
   1.78719150120894        5.95956575468175        6.78624574791192     
  5.026735374307580E-002  0.286742563901409        7.07195147006391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.061838241752     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.677745674120050       0.433685967634620       -1.51663725842340     
  0.637057559170243       0.200743997415730       6.501020997096237E-003
  0.271145805703093      -0.538791454690784       0.171129235580497     
  9.725459066896010E-002  0.347982245819868      -0.257765695621907     
 -0.472400919728229       7.858560233460180E-002 -0.419617647534955     
  0.384288041939426      -0.132843353601182      -8.295756471867319E-004
  0.838715999173029       0.703928855443650      -0.104541759379475     
  0.183851649622982       0.353304643632124       0.419905703229568     
 -0.476197487495518       0.828741498205630      -0.624746891076196     
 -0.873325898174605      -0.844901690380507       -2.34451365301661     
   1.26867656695201       -1.07741745646710      -0.228478153213090     
  0.561451681830910       0.652953883408055        1.45776553347620     
 -0.538209665781263      -0.187062297700264       0.148807844250812     
  0.682335054841046       0.157021117904439      -0.189081724023503     
  0.304473199479495       0.103668739981835       0.216553133310673     
 -0.592538317061487      -0.745324205290602      -6.395286350768399E-003
 -0.229314386231134       0.346166195156207       0.271970626699990     
 -0.227096799036156      -0.110409159287465       0.945926294206219     
 -2.691700640882816E-002  0.410661639652411      -2.887320482648648E-002
 -0.165889046427803       0.291262264919601        1.40100358074537     
 -0.229384010456832       0.108009248004635       0.100555163884050     
  0.123507750999035      -8.029918110435869E-002  0.170111305040815     
  8.991805574397256E-002 -0.487012174009318      -6.583208368693608E-002
  0.326201659288472      -4.705508415635200E-002 -0.876182498752919     
 -0.485910834833085      -0.104611832229828       0.250706680026909     
 -3.444110344787579E-002 -0.113785468012252      -0.508004268886257     
 -2.558367966165951E-002 -5.352934037649523E-003  3.579114995155848E-002
  8.200727290324292E-002 -0.634323512215278        1.14378536445949     
 -5.187904356002436E-002 -0.267828433528107       0.789681449506878     
 -2.576965197415848E-002 -9.787493045751346E-002 -0.625038272055542     
 -0.176699438360189      -0.225861411049219       8.457360072116291E-002
 -0.124661479723835      -0.824186245252532        2.23308785264209     
  0.640978880757243       0.266089671381201      -0.333810919018482     
 -0.202956766199944       0.166560788918636      -0.331005074117933     
  0.160278579438446       0.594707179370153      -0.608056257461948     
  0.112568093126383      -0.781212241059536       0.107938356929137     
 -0.367939409122907       0.452414524507239      -0.529392485069749     
  6.498054696725450E-002  0.240399432340460      -0.301930139675137     
 -0.438839697129515       0.274626131328449      -0.575004140153686     
 -0.385340874426628       0.296072439985051       0.498266324240691     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.56630715784018       -17.1899569943405       -4.17902792604533     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.81789824282019        3.52731618077697       -3.87909803718970     
**************************************************
     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
--------------------------------------------------
  2.628258761846990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00489491288310      -6.368477269723171E-003  5.744269634381946E-002
  2.954733197027956E-002   7.89698781179131      -4.086615818792638E-002
 -2.368656221606153E-002 -2.446036612977726E-002   7.94013525548870     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08954485702356        2.10486618971178        1.01969356763133     
  9.751172250520676E-002   2.16772568113789        1.36918735167511     
   4.19990081955729        5.97405508204328        1.22144668341165     
   3.82796235924183        1.79480311978510        4.97109436813462     
  0.163733786022662        6.16309043896774        1.23876455379619     
   7.74232566200986        1.82194278624192        5.43068404880143     
   3.81317766436287        5.82207389000364        5.29329293653067     
   7.90565691847015        5.78607423086039        5.06587752729213     
   6.07501181249922        3.93493344059778        3.24297302400466     
   2.05665680296088        3.89034481856274        3.10360375399333     
   6.00829088684472       2.135929105156487E-002   3.27423029719962     
   2.08306915630914       2.295074632012331E-002   3.19525282352066     
   5.98941425354294        4.02539088505485        7.22407955785180     
   1.95556235157080        3.97570584654169        7.21896701797776     
   6.03196974956064       6.724898187226648E-002   7.21593791945011     
   1.87855805702548       5.451764124312984E-002   7.24396951197973     
   6.07627182627474        3.57401990736988        1.31467690012465     
   5.73401238154445        2.03746305692975        3.59508437550062     
   3.89477824543452        4.19054391670924        2.79796925735214     
   1.54950478396775        4.23103330079320        1.18178609712113     
   2.30509954457546        1.99379873202867        2.75600287737048     
  9.955062123982923E-002   3.59063908041173        3.40831999599215     
   5.60618628654787       0.252084578120121        1.25599252555726     
   6.34476828156766        5.83923500904658        2.88609668420805     
   4.09985530055408        7.68415599460544        3.55971884088889     
   2.23436200289836        7.67429601747920        1.09926302565080     
   1.72373084693823        5.90320379070256        3.42002056510015     
  2.343097772981458E-002  0.271193544109323        2.98570903273886     
   5.80896138435211        4.39957980050937        5.08337989846549     
   5.72486933237606        2.09308578067733        6.81902506767298     
   3.89043877813801        4.37855245984223        7.51675319790054     
   2.45421262566331        3.86823435035511        5.12845550450345     
   2.24482185994771        2.03386074405384        7.40801212372688     
   7.92270325549205        3.75714396444433        6.96678440757254     
   6.63641076852213        7.54816033481603        5.39624542295740     
   6.17625806125706        5.95075799466288        7.57245530931335     
   4.16538435677097        7.76537786725136        6.73366834358633     
   1.76074419553741       0.476096603880659        5.22190219624406     
   1.66663917813912        6.03057071269787        6.86148310753882     
   7.84093688694211       0.383441323282242        7.64657740075527     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.193483306197     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.151391550249067      -9.484877114409086E-002  0.396705511868122     
 -0.102977593689032      -0.334783761410169      -0.312620322289665     
  0.248305820953338       0.903379227850181       0.414664427134758     
 -3.059011519551538E-002  0.724781469849164        1.59312488668543     
 -0.376888820574560       0.164294516610510      -0.519497628372731     
  0.801540082845583       0.744721337094428      -0.913140178163742     
  0.142805247108335       0.210604242651939      -0.367123020179153     
  0.978260619828899       -1.09262946550874       0.606582904742324     
 -0.943468467387117       7.367097726829551E-002 -0.329787899703232     
 -0.468898652346670        1.22726482344916       0.671023131681868     
  0.491979168685988      -9.168340346184643E-002 -0.251943151917349     
  -1.09585943621911      -0.268105089185898      -1.555215645688170E-002
  1.439622046389620E-002  0.107353192841309      -0.341004811203303     
 -0.480532207416869       0.442449258641891       -1.07339904921492     
  -1.41590168810712      -0.919785541976726       0.929272161047792     
  0.780317602209442       0.375861939542466       -1.49367714509010     
  0.525428918072220      -0.113476784549037      -2.257494318028013E-002
  0.482775224086411      -0.368198625941223       3.017766528988291E-002
  0.303750864597350      -1.074628074027921E-002  8.714823994752133E-002
  0.240851300827998      -0.217755544050427       0.682009682938593     
  0.222694225362555      -1.639647520086072E-002  0.352398758788702     
  0.131567954168748      -1.492019623796217E-003  0.433777163174709     
 -4.760566591806875E-002  0.204224415511893      -0.819742448064502     
  1.323178833568569E-002  0.457279735505127      -6.155675189202400E-002
 -0.280382871446854      -0.455226980003235      -5.907859094296185E-002
  0.417493891381257      -0.522468150556056       0.734439922477302     
  0.317388888413143       0.288003626958642      -0.271237923210449     
 -0.394292014821168      -0.113844175599237      -0.285733005572780     
 -0.130806267867989       1.093968054441729E-002  0.454394278312073     
 -0.325382028496975      -0.441478885958856       8.986977009957726E-002
  0.402190406655753      -0.679579502867612      -0.471076266186798     
 -0.415671308807164      -0.644321316122351      -0.156914548368079     
 -0.318865719199101      -0.243393460518566       0.214191358074073     
  0.697092954165708      -0.125875603888424      -0.134127027222376     
  -1.11676978014194        1.36299462649699      -0.548827441001804     
  0.236450482104194      -8.860204872735981E-002  0.174659541049266     
 -0.127748536003742      -0.110259330966082       0.189132037432709     
 -9.208396233336702E-002 -0.379520222893634       0.183805703805457     
  3.655845750615379E-003 -8.990820989031831E-002 -4.100929669805862E-002
  0.575407536567009       0.132566251969398       0.190353794810337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.60945877129110      -5.243445198493313E-003  -12.0905520836774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.62423882308341        11.6687643715845       -7.06100005197579     
**************************************************
     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
--------------------------------------------------
  2.628258761846990E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00205433968469      -1.074290078188856E-002  5.484961129413892E-002
  2.951513295088069E-002   7.89490485834546      -3.264265818160102E-002
 -2.370020391748762E-002 -2.447445348480165E-002   7.94470818394617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08745173190273        2.10961137620034        1.02479656311188     
  0.100552470917637        2.17521839442399        1.37150202531919     
   4.18753962853326        5.98048213282842        1.24057971859189     
   3.81991104973055        1.79103314864056        4.98892144323853     
  0.176674332970803        6.14389296535754        1.22811988403239     
   7.73347151785603        1.81928679346223        5.43523279108005     
   3.80179839696704        5.81728339890247        5.30210816243930     
   7.89986433415687        5.78632044731233        5.06827789347522     
   6.07694083003840        3.92134182656591        3.25179450236406     
   2.04353855250297        3.88885863036898        3.14548502671255     
   6.01010056516034       7.342713262547124E-003   3.27492456551728     
   2.07239550548646       5.001077877209344E-003   3.21781064055297     
   5.97753768136159        4.03667150643577        7.23666778313691     
   1.95309951322948        3.97254162185320        7.24825000352334     
   6.03116793838752       6.828622116874675E-002   7.23378039990927     
   1.86903749098869       5.735336246962564E-002   7.23277601114435     
   6.04392613234893        3.56665571458863        1.33180546150412     
   5.73008698761493        2.06312788217174        3.57921253367024     
   3.88724267539986        4.20094391890775        2.77964477275199     
   1.49846315102845        4.19575353498286        1.18442597735248     
   2.29211399760609        1.99741063012387        2.73283745877333     
  0.125437269316704        3.60233985484264        3.42313743868293     
   5.60565236652620       0.234303491923333        1.24272533843149     
   6.33899024448263        5.83299600598591        2.87794030132815     
   4.08922517898629        7.64767441140997        3.60157985607962     
   2.23334385543250        7.67833751445424        1.13046967122517     
   1.73679824978875        5.86997814464986        3.41621064140544     
  1.388604647538461E-002  0.278956747332414        3.00271159779745     
   5.84552129881612        4.36485962248987        5.06145770037278     
   5.71866699846715        2.07154095522966        6.80971545802540     
   3.89153963720757        4.36696707898599        7.51069285340393     
   2.42258788433925        3.88693636860962        5.13821802676803     
   2.25285620404160        2.03241515070039        7.41172800101675     
   7.91176061101616        3.73731379844285        6.98374151192808     
   6.63692973189182        7.50425416431835        5.39866202037944     
   6.16344466258578        5.93643661824581        7.59747926263254     
   4.16449327779304        7.74474348921941        6.71943575657363     
   1.75963676801803       0.456969916056011        5.24588371901485     
   1.68798481646875        6.03663825328023        6.87182707653989     
   7.82953220176505       0.414549627192171        7.63802672513027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.059361740176     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.118758518103552      -0.114803649847308       0.498168619810944     
 -0.182818371948771      -0.439836204823242      -0.265481340527213     
  0.312894378779198       0.790837313270928       0.310218001344613     
  0.111765375266607       0.607456039829740        1.44610635756932     
 -0.536984543788419       0.315313935741365      -0.326216533562625     
  0.685297954323620       0.767615670931616      -0.869109578658095     
  0.346824781959336       0.215568298322948      -0.322296729363131     
   1.14690725138088       -1.39637217522258       0.517190419510900     
 -0.904392868384205       0.356493020032448      -0.678879874861289     
 -0.232847251197685        1.11358400864002       0.233502660712341     
  0.394093654799385      -3.395765646368994E-002 -0.231785478914331     
  -1.05625096005196      -6.687357126951970E-002 -0.188690646346565     
  8.690419625142914E-002 -0.253093867880605      -0.336877538527244     
 -0.514417032027500       0.419344904177842       -1.29927825605522     
  -1.56550167502604       -1.03419282654650       0.542793977182992     
  0.948641640004060       0.356806112422139      -0.952564919822940     
  0.734771055995685      -0.121617939085282      -0.152381507230665     
  0.311074897753594      -0.929329947150832       0.204463617701889     
  9.432427966713951E-002 -0.119930450304065       0.299294421467597     
  0.481393646941042      -2.641800838599665E-002  0.769875290446115     
  0.298089426829554       4.871625485897774E-002  0.650258124288445     
 -0.209317252736788      -0.102622695073911       0.463404333236654     
 -0.120027543584820       0.292340715022815      -0.640826496450563     
  0.125235422554002       0.418086468997073      -5.513556290401816E-002
 -0.137594933841022      -0.191747836852899      -0.198786934344689     
  0.298425127282262      -0.574546244375873       0.339100656211629     
  0.205017147542042       0.454762099877164      -0.237784790267863     
 -0.302264827068327      -0.224885499614322      -0.252232504763848     
 -0.350890174745460       0.187917124823261       0.787979754888587     
 -0.388983574072344      -0.281482046091379       0.101596230623755     
  0.370338548300565      -0.601377612729620      -0.334210729039724     
 -0.278506905514984      -0.888593544313764      -0.193697442673879     
 -0.324618791172582      -0.291490461509988       0.106780958564920     
  0.677779097505142      -2.772946550524559E-002 -0.107574985634799     
  -1.29615269321200        1.79509795556750      -0.292168049596656     
  0.343941925887377       6.462541258565280E-002  0.118199569012103     
 -5.139454843177342E-002  6.537743077105461E-003  0.322522140445555     
 -0.132252045893026      -0.286565316328857      -5.091969336458270E-002
 -0.163265111803540      -0.163601108469790       6.458485952699970E-002
  0.682020389931638      -3.438740401168968E-002  0.197316488853659     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.75375713355610        4.47754315121993       -12.1596748914421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.20221207800064        9.82139644846616       -7.32557043317901     
**************************************************
     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
--------------------------------------------------
  2.700425062528727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99920667052255      -1.281392152152666E-002  5.330193629783894E-002
  2.947651162244499E-002   7.89198808013543      -2.330352181606757E-002
 -2.371213038925764E-002 -2.448676957624027E-002   7.94870613848823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.08565008024971        2.11598082769279        1.03056160611261     
  0.102649227666269        2.18187276585012        1.37407850021410     
   4.17712591312008        5.98856517689938        1.26133816602059     
   3.81177759196362        1.78825770564146        5.00968143853008     
  0.189546281581387        6.12437588737536        1.21723300937187     
   7.72548375231020        1.82028587208737        5.43909349904941     
   3.79101570836738        5.81300463342762        5.31128922457088     
   7.89613567275090        5.78528898137387        5.07304751520382     
   6.07612938711985        3.91159352074734        3.25854420955376     
   2.02837166709622        3.89301075936185        3.18857696790950     
   6.01490337187436      -5.375524256510354E-003   3.27546736424483     
   2.08751886193079        7.87854689291445        3.21678834741144     
   5.96439195732047        4.04732863128914        7.24785458519392     
   1.94779304953512        3.96968312091510        7.27214518915683     
   6.02295722202924       6.521533764436749E-002   7.25476051152032     
   1.86256328964155       6.199674453941215E-002   7.21546955074171     
   6.02652997059166        3.56123526410206        1.34843246916442     
   5.73430108740178        2.07668928631308        3.56556624694788     
   3.88144317105992        4.21321622019556        2.76978480762207     
   1.45447625755156        4.15990541071743        1.19807277870945     
   2.28240509579322        2.00297570340704        2.72161313196841     
  0.147962769595005        3.61069343109209        3.44679462185033     
   5.59861090227531       0.217957687014443        1.22495558634055     
   6.33313328054917        5.83154091360349        2.87074619192086     
   4.07685273276368        7.61043756632225        3.63608832576299     
   2.23832374519854        7.67188845019218        1.16687817200750     
   1.75528222632637        5.84307262613162        3.41121551125190     
 -2.267316832016534E-004  0.281201277510266        3.01299960173777     
   5.87857313507424        4.33699508245036        5.05728731041543     
   5.70554331760257        2.05006773963541        6.80744378210527     
   3.89972122875087        4.34332565002520        7.49987738489932     
   2.38372490641332        3.89499221835376        5.15152980127939     
   2.25918969754486        2.02825142555137        7.41324540260701     
   7.90849830131871        3.72154426678060        7.00212538935560     
   6.61964662288952        7.48533404183304        5.39505738806006     
   6.15721142122997        5.92120046517189        7.62765424199445     
   4.16221223632350        7.72556410488702        6.71258013848740     
   1.75872615015344       0.432683443702491        5.27116947238236     
   1.70531127304424        6.04071241043926        6.88565496273777     
   7.82968375785217       0.446079844014759        7.63660714168065     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.961403104549     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.571779599679883E-002 -0.119827699028366       0.591006037541858     
 -0.248850839317118      -0.585641975046147      -0.210356132587135     
  0.322212078683024       0.656398637044049       0.194305836747465     
  0.261820413284617       0.474148103503446        1.26287015266132     
 -0.639420431076722       0.450066558367771      -0.179753782653766     
  0.536851176966417       0.777876447867714      -0.795227523393360     
  0.497091049680429       0.170369919485344      -0.294911705562189     
   1.13970077373011       -1.44624935232833       0.468920071895858     
 -0.862170064690788       0.596152031415329      -0.898078527651022     
  8.303407170893784E-002  0.864828490462304      -0.205318025346996     
  0.223831141487033       7.378366670818057E-003 -0.192445962627104     
 -0.936716814827083       0.157229495164981      -0.368053943653729     
  0.188422336249934      -0.610383930005363      -0.331361010155943     
 -0.482523660295131       0.351381882237900       -1.39698877066510     
  -1.44201227102088       -1.01845548598517       0.138451691452574     
   1.06360958346530       0.297899636053342      -0.285712148793961     
  0.846536733630927      -0.123365444752247      -0.315244629443246     
  0.125149165602855       -1.32331384198923       0.365359264717199     
 -7.941544413506495E-002 -0.231968368126809       0.491928298818089     
  0.722435969038425       0.218416610059474       0.816228992557790     
  0.339734802030408       0.105926896096183       0.890707125596930     
 -0.539725774476419      -0.159563765911566       0.500701849127636     
 -0.162173311259500       0.375854910589853      -0.421616749227287     
  0.222629260872567       0.357378331218594       1.606916521316621E-004
  7.758158120313722E-003  6.711965612395911E-002 -0.311296557657296     
  0.180666203274542      -0.574186122077363      -6.532545184259543E-002
  1.870970998459904E-002  0.567909336176537      -0.114608807946087     
 -0.157274622640103      -0.315216452788444      -0.194573782587878     
 -0.495134871542815       0.320591129723496       0.995372874105227     
 -0.387143180687239      -0.137136158135444       0.105424602486623     
  0.283337248813100      -0.443834449161929      -0.162728075025458     
 -0.115018660385542      -0.999341792683414      -0.318846190798069     
 -0.300151351065737      -0.342022168653886       2.123690805395259E-002
  0.557032332454027       6.705376585496722E-002 -9.908477738038003E-002
  -1.24390222842135        1.86000989969931      -4.200172493659607E-002
  0.422025133873570       0.284879464313844       1.957879560050716E-002
 -3.777563091079762E-002  7.681403903253431E-002  0.445734733947838     
 -0.188421524210238      -0.183656822085321      -0.362060328801618     
 -0.299655143543813      -0.230667476909500       0.117402291854999     
  0.548873608853729      -0.252537457870987       0.120082336821549     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.98252228612160        9.08590147684359       -12.0594241524058     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.81820052352429        7.48519170746380       -7.52451789873656     
**************************************************
     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
--------------------------------------------------
  2.700425062528727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99147797184016      -3.497719983922225E-002 -1.592549512706629E-002
  2.867668383237992E-002   7.85927674505118       0.204830665600381     
 -2.355829739474208E-002 -2.432791109172733E-002   7.89713872360244     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79430913777571        1.97984992003967        1.57444782846816     
  4.234091151777873E-002   1.99028712107546        1.60998581083867     
   4.10719725823730        6.03865673468708        1.72116288140470     
   3.69126634131281        1.82036082348076        5.35655993785106     
   7.97762437218691        6.04899818525221        1.39259525975415     
   7.66287085729664        1.79780175867103        5.56131293748750     
   3.71922627440805        5.80382069890096        5.77949885289213     
   7.74108164398617        5.67889062288219        5.30100774873300     
   5.87027606148589        3.80171335394363        3.55940686347559     
   1.93072472894620        3.98511203072937        3.55014806832577     
   5.94362649233520        7.69381997188285        3.62435236247707     
   1.79923132568954        7.77115980631530        3.61444226389929     
   5.90737974685722        3.91332573216841        7.60595169739225     
   1.79808375441893        3.98962953502949        7.52061087782159     
   5.69062430436668      -3.292849802364355E-002   7.44136014363774     
   1.82707700431415      -1.682210000442237E-003   7.42823026226735     
   5.98881706813106        3.33487849633674        1.70739056446914     
   5.62705677845199        1.98475509509760        4.05902231100118     
   3.87628781573009        4.08673126036146        3.38814133938877     
   1.33331813065955        4.14105218805145        1.73140332121524     
   2.10401818394322        1.93999888121379        3.21271379271646     
   7.86669503613123        3.67116446382788        4.02621211496054     
   5.29678298970754       0.248856697157373        1.59114474692994     
   6.29587458119930        5.64020568157432        3.19189673233140     
   4.07554340444648        7.45435217205183        3.90934788177291     
   2.08587233318591        7.56311678724047        1.61430702059672     
   1.66739812730325        5.91991187954740        3.84836711173585     
   7.77818327169105       9.696745560969878E-003   3.21058289504322     
   5.47342924016486        4.38763247518748        5.58067857841753     
   5.62741848546542        1.86002858771035        7.04074244469516     
   3.85147313237110        4.41001165525573        7.81112345542518     
   2.25729268382452        3.64823053913715        5.59489029269324     
   1.92670565129842        2.00891289232279       6.104130254699723E-002
   7.73402627613346        3.78932599329843        7.24935166307410     
   6.22261807014735        7.43009192773014        5.68618301292359     
   6.06503307991834        6.11088954279557        7.91939725216667     
   3.78314977827217        7.74472846209011        7.47152254949206     
   1.57664038639070       0.302716605557047        5.57016982240836     
   1.46689356620769        5.89281083138362        7.41337159514529     
   7.77994392308435       0.175272404695016        7.80364885837039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.234259057070     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.517408817757068       0.785512155411650      -0.396122952357867     
 -0.362125175858792       0.488205332113304      -4.246061013007475E-002
 -0.683170190052592      -0.731030196979939       0.290528007180151     
  0.606889096146481       9.980014918261011E-002  0.579371034149294     
  0.135135986026743      -0.548702985458354        1.11460090149806     
 -0.467999578602920      -3.550748923748912E-002  0.308886899778549     
  0.161514608010992      -6.729119305432425E-002 -0.692244420317876     
 -0.143317276136859       4.564042629167588E-002   1.24912723348272     
 -0.182718445823041       0.621052508987805       0.738705972890284     
 -0.716522155507759      -0.492723923322112       0.691754161651467     
  -1.08396519658102       0.463482147147842        1.28893167740578     
   1.04507782573711       0.870896762716411       0.600281480894450     
  -1.84328432594614       0.102012060196584      -0.638484491992897     
 -3.728445723844419E-002 -0.608722156908730       0.800346265087162     
   1.46586726500381        2.22068277057143      -0.786754185926411     
 -0.931431216950074       0.217034409620279       0.525216949883538     
  0.227624227888129       0.112331497521393      -0.705727540579192     
  0.283286592952163      -0.333929617224778      -0.484855106446573     
 -8.131168551290385E-002  3.460990196099636E-002 -0.718309168035171     
  0.606120168755701      -0.216491747788886      -0.496887254436379     
 -0.266715225033308      -0.350256773579984       0.353070024980576     
  1.471010329649615E-002 -0.862746211523617      -8.542234456271572E-002
   1.19015783391718      -0.128956469487477      -0.621503954559565     
 -0.682714118826756       0.459428663266545      -0.236688961860037     
  -1.03365406264026       0.177018405179969       0.475670025571613     
  0.329109834647770      -0.102021861730728       0.263964745755565     
  0.326016392255807       -1.02782827589210       0.255979624123652     
  0.152421351288380       0.749240973698830      -0.335644566643035     
   1.00408304952739      -0.476142884598124      -0.282272786737206     
 -0.334504136504887       0.188581914683951       0.195464890769356     
  0.138069099437048      -0.753311699522076       0.649772680739253     
 -0.362533359823132       0.427059886881467      -0.634877194129136     
  0.376174198480141       0.318900903757733      -0.748278877585178     
  0.692249831164993      -0.455569275682211      -8.771261652337606E-002
 -0.235428156128277       0.555278931759707      -0.669672535011575     
 -0.692414268029506       -2.72714107660715       0.669203632203828     
 -0.354780217175333      -0.385076834196216      -0.684436912939490     
  0.274319910589331       0.114097502937484      -0.501221824283082     
  0.696634494123881       0.355332861491334       -1.11918278460971     
  0.309201814989962       0.936591008920754      -0.194116261808033     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.1527279616834        40.6468951057038        7.39943432705987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.849835304640166       -14.6140184543302       -4.54338046628826     
**************************************************
     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
--------------------------------------------------
  2.700425062528727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98489783163783      -2.257287665428361E-002 -1.368312474260737E-002
  2.867156672849184E-002   7.86048414510434       0.208066609253448     
 -2.355072885344024E-002 -2.432009529770872E-002   7.89460162087461     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79654435375928        1.99837482155586        1.58223228146501     
  4.548814173478900E-002   1.99291462186177        1.60478625856458     
   4.09547596777607        6.04400448268806        1.73010393075873     
   3.67842314783762        1.82113734364894        5.37431573139455     
   7.97020394058454        6.05920080442480        1.40281733829950     
   7.65353478773382        1.81396761271646        5.55954438401485     
   3.71323600362855        5.81526783386136        5.78618216754335     
   7.73312384138242        5.69062378932240        5.31416729698055     
   5.85934186370465        3.82048298735619        3.56661022851091     
   1.91315500647294        3.97212388064416        3.54199911412597     
   5.93271872091352        7.70252177302548        3.63967050825015     
   1.80914023974542        7.77099609904461        3.61933516585254     
   5.91351490020532        3.92053750121560        7.60163545615902     
   1.78713591205681        3.99401317880318        7.52787617800756     
   5.68565383554977      -2.136816135630901E-003   7.43930360865079     
   1.83725416448467      -4.293057034520298E-003   7.42307434837022     
   5.98861363555242        3.33159833331921        1.75392794250163     
   5.63900830204086        1.99369091575530        4.06189204550106     
   3.88282355942836        4.08373576441991        3.38355625036794     
   1.36340921084473        4.16544090393050        1.70740819010643     
   2.08031425076860        1.93414987276442        3.19546472772711     
   7.82664877189302        3.67100502292568        4.04813218538839     
   5.29850824628356       0.257165491604995        1.58372853439061     
   6.29461962155859        5.61398856044766        3.18808935786098     
   4.07227388888350        7.46715966436332        3.94370362640720     
   2.09722733666759        7.55350077649068        1.59743114715941     
   1.65593234090363        5.88423084929196        3.85033727421333     
   7.77330758977803       1.093176276136811E-002   3.21753758663736     
   5.47135999424482        4.38827163139810        5.57401811370920     
   5.63961233823042        1.84855637294880        7.03700463744657     
   3.83334291766995        4.42129189826838        7.81805614312122     
   2.24181526366607        3.67063837134751        5.59024714714750     
   1.92600712216227        1.95466802048605        7.92340228395179     
   7.73404477743120        3.81139131992175        7.25121938799053     
   6.21713875319876        7.40976396554428        5.68924732904369     
   6.05685285621891        6.13187693281598        7.92819638981984     
   3.78649193148760        7.74926773709192        7.43169203407448     
   1.55711065709716       0.277433919088929        5.55054597067138     
   1.47046712511321        5.89845794855242        7.39039873680582     
   7.76218372081152       0.154076118686098        7.77419378064895     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.322780006980     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.543679051564711       0.752313943169159      -0.354231550443930     
 -0.357351282879098       0.267449439808509      -6.255443110667824E-002
 -0.555916904767151      -0.780888417927195       0.198311329286087     
  0.638677814164479       0.214485065665087       0.413393359715079     
  9.596234501390961E-002 -0.421495914405989       0.989776389014381     
 -0.373392811939869      -0.197054201168454       0.254900572745961     
  0.121955869331880      -0.196422987988537      -0.699050524805726     
  5.219319247639580E-003  6.167044589699441E-002   1.24893161239114     
 -0.274902613476966       0.231798960633538        1.07121695127167     
 -0.550455978353844      -0.282561979086292       0.774874902949288     
 -0.866095445134471       0.499078005909639        1.20457543972671     
  0.831356500015106       0.443854214642184       0.608520187962858     
  -2.06792185750267       0.232757241474848      -0.506692936920653     
  0.168671146550973      -0.551072217055922       0.556639496925261     
   1.60466293041750        1.31838235024229      -0.670529718908408     
  -1.17276898091030       8.244574870729161E-002  0.180412164924997     
  0.284091249695898       5.989069838510607E-002 -0.990068818851274     
  1.860105833432759E-002 -0.402831010712436      -0.317106600857622     
  0.125292743517280      -3.528578475747973E-002 -0.723341913522404     
  0.439007132335900      -0.500211713425864      -0.430216217545955     
 -0.200171568772027      -0.110649727430700       0.367775878757791     
  1.556364485612063E-002 -0.858286360993604      -0.320970553321264     
   1.01859334303992      -8.162318275610195E-002 -0.420935776316431     
 -0.695266755307486       0.935666252722235      -0.283204604105254     
  -1.10203748451065       0.210050776514296       0.263046523202673     
  0.303344268029852      -7.912773640750158E-002  0.481793225565416     
  0.421547655811069      -0.610066663138400       0.111285664812530     
  8.195312379047080E-002  0.757765326467352      -0.457603097240629     
  0.931213956962619      -0.502352508243291      -0.399673752928872     
 -0.423113884104043       0.659675846604292       0.211990095553617     
  0.174866148350376      -0.829363947894269       0.653595222906682     
 -0.298654568926779       0.158220363103730      -0.532237074348292     
  0.220070223267181       0.537318381005043      -0.595128301943460     
  0.900218816833208      -0.564547802454704      -3.087044599944517E-002
 -0.360612474408102       0.759038097489833      -0.749037020921591     
 -0.802856720632548       -2.72719427487038       0.686173089996213     
 -0.337648422655646      -0.300162602367817      -0.542356841547407     
  0.402297103074623       0.241148169091277      -0.332999545460538     
  0.639457759195626       0.388024377954643      -0.945835152193991     
  0.485132285233716        1.25128979468114       6.280987822223447E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.6612281136377        41.6588940634905        7.13470145728216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.251955811199474       -16.6123604739763       -4.65996808025175     
**************************************************
     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
--------------------------------------------------
  2.700425062528727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80161990850437       0.111142067462229       0.106201773865641     
  3.059544900534723E-002   8.13923967112376      -8.980640830921903E-002
 -2.347764087306366E-002 -2.424461964451144E-002   7.87010129687678     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.84686710348039        2.33862920503275        1.54094522341762     
   7.74327257243019        2.27716016660331        1.53436960263178     
   3.91436382777673        6.26564817798113        1.53862854456947     
   3.58458254291888        1.87959131624224        5.52590832128629     
   7.72455399982255        6.31541449085900        1.78765491252310     
   7.41574518093624        1.94041965001547        5.42824802528862     
   3.57299857660017        6.02537868069506        5.30748731221175     
   7.49962105228010        6.04350187138704        5.69983061954576     
   5.74422783319306        4.12471059440038        3.60779149968331     
   1.68809079689305        4.11758262529449        3.54154694110795     
   5.69726459063546       9.324601252600451E-002   3.60407780895489     
   1.78304126737260       8.675332594502284E-002   3.66522758059887     
   5.58921168395333        4.16413892097903        7.48074911692252     
   1.77800386753033        4.04988765499283        7.46792822753167     
   5.60122751227476        8.16041274186205        7.40567874724288     
   1.77083467135125        7.98832825891987        7.45715213376181     
   6.05020116377903        3.72744269474406        1.71951506663743     
   5.32828363187187        2.21068662471926        3.87826681241581     
   3.62001875372996        4.45290553293898        3.18101495737030     
   1.41674525715871        4.45832654350667        1.47447634431451     
   2.00659991431975        2.21193529234745        3.20992018210152     
   7.62639447152273        3.89427523340891        3.99286287929452     
   5.31864394906603        8.20450801762899        1.47057042981298     
   5.87400851552350        6.14682790897879        3.28956543780243     
   3.58847341759469        7.92921811437684        3.79429110352189     
   1.93529317109684        7.71250391897977        1.61713518274260     
   1.51009255503750        5.96323371318934        3.81314032031701     
   7.66454584542672       0.484038761320228        3.47342704348081     
   5.48743890010415        4.63276087769159        5.59843476806522     
   5.31561738615266        2.22762480829201        7.17450949740177     
   3.70556007247255        4.32418024034350        7.84808452923955     
   2.22349499266230        3.81792572147750        5.51484745523097     
   2.13751607131426        2.17220259803183        7.74155059958028     
   7.56379335886485        3.67698344965064        7.21306492721825     
   5.86315150707441        7.81905268726190        5.40178828581618     
   5.95668875629542        5.94983609078991        7.56938524730671     
   3.64141731804681        7.69922338877610        7.09519381389097     
   1.39868327194100       0.305502746163907        5.52687613887319     
   1.49589782946813        5.96124176174857        7.19457031382391     
   7.48386122598755       0.308125407432282        7.82179361195860     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.502457491442     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.138174277550031      -4.230206400790992E-002  0.646142043362678     
   1.12393179073162      -0.739424485163121      -0.130549077006404     
 -0.876371670876704      -0.110459333716882       4.876672481925122E-002
 -0.426326695630200       9.673814690480430E-002  0.200733436809559     
  0.292767816884776       0.637814403922974      -0.850692222006125     
 -9.701056942863905E-002  0.470362595107948        1.31100052926845     
  0.166146469749146      -0.127169258393164       0.531485259261039     
 -8.626870327145915E-003 -0.192621043120831      -0.457182248701174     
  -1.41186660538887       0.689711434177673       0.294367756023654     
   1.37425390630115      -0.760935204652690      -0.237810752895428     
 -0.941965965115150      -0.374008269827660      -0.683490845488778     
  -1.60414836857002      -0.294957498896755       -1.61489396943414     
   1.19246781126938       -1.49914481293159      -0.507718538300020     
 -0.370537420099116       0.206619344852222      -0.591209088447990     
  0.126980655473680      -0.268460863603208      -0.293299757210977     
 -0.820328825035372       0.577872868512890      -0.145389001911437     
  -1.00237149103614       0.684379500766840      -0.815540861398069     
  0.281731523133978      -0.548023021197389       6.561491979580755E-002
  0.967993493680964      -0.129757386163373      -3.591983439321460E-002
 -0.321024837594348      -0.958433315850097       0.273346018904890     
  2.281898851907389E-003 -0.204209024652798      -0.170885398739534     
  9.081834971844537E-002  5.665517551064051E-002 -0.117617015993681     
  1.522838551798896E-002  0.970016766737734       0.342547988175226     
  0.143434539697358      -0.494837308504407      -0.132203479200772     
   1.43652728242491       8.284446830056416E-002  0.203640334762691     
  5.926017665900300E-002  0.226234592818107      -0.253712819004582     
 -0.655576205171724       0.680765244880226       0.261933801145238     
 -0.172000782525982      -0.102904834249003      -0.851646889294556     
 -0.421462788527873      -0.862991132043529       -1.47114790628330     
 -0.250781566659440      -0.654748826309017       0.173234039177395     
  0.176477954300350       0.439957841380576       0.319782072740234     
 -0.286894446995562       0.160416342754032       0.325839958113613     
 -0.415499519346121      -0.630826082360812       0.387549624086646     
  0.644215952644045       0.412651976622220       0.162107524948201     
  0.179942117955117       0.823451538834362        1.34163159405162     
  0.176221570789989        1.32755860248107        2.04555132014152     
  0.766903706733953       0.615196372098710       0.225757144192434     
  0.624526795879267       1.374730406774463E-002  0.458510965217957     
 -0.180685958915308      -0.137455051475170      -0.346241287414544     
  0.557665082573705      -2.669701061861286E-002  9.371462459350544E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   32.7064645264040       -11.9396523013080       -5.56971590587792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.28005541978450        7.07852838045893       -5.67696508175548     
**************************************************
     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
--------------------------------------------------
  2.700425062528727E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04749552169072       0.121312726737021      -6.787818879815752E-002
  2.848407304586238E-002   7.79877468196918       0.193781962140396     
 -2.377523744635597E-002 -2.455193824431801E-002   7.96986068876515     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.87202364801001        2.28793883117266        1.65185879853130     
  4.815394234682537E-002   2.13890576133983        1.73746147471917     
   4.14625193045985        6.07178342624413        1.95116729940609     
   3.76551609717488        1.85935902543795        5.70945945362914     
  0.170376023351818        6.15601588039654        2.00953221323082     
   7.65484424746376        1.95215965412058        5.67901399173079     
   3.79409904937720        5.82461805271852        5.90151675451474     
   7.85869029075447        5.70860093531485        5.81908904019336     
   6.01282522544319        4.08985767099314        3.51949066122852     
   1.87638552697301        3.90657411957663        3.75674366948109     
   5.96138191192791       0.192276245257061        3.65148206369686     
   1.87496907600154       0.119953269338341        3.71183481481160     
   5.87386845918757        3.94185353719476        7.63277812663110     
   1.88752526014209        3.99170117489441        7.76309658887539     
   5.88417852603499        7.79528272326960        7.81574802586867     
   1.86479428746828       0.119551728975609        7.71814397042713     
   5.94796994443976        3.58098597040400        1.55601212359744     
   5.65225344504530        2.16257519423920        4.21443602781699     
   3.96522956937700        4.33170331653391        3.51871334543423     
   1.66438152606237        4.12095242665126        1.82856505028806     
   2.24181081335865        2.03333117422382        3.49440134168754     
   7.89334174928105        3.88026746934614        3.97443584863702     
   5.31209666145510       0.341091932756407        1.79240568330723     
   6.13305237496732        6.06891803056618        3.56935712485692     
   3.84033472440761        7.74327914283051        4.37824939961683     
   2.17990477482284        7.51441772397212        1.85073536012943     
   1.54346864924746        6.09531531317949        4.07779113844266     
   7.95247938612828       0.675510882628767        3.29972239530551     
   5.82909638048708        4.54269831781301        5.91945929779790     
   5.62446511838887        1.99924179018038        7.14531213903057     
   3.77944295680945        4.22707430097991        7.75952830611528     
   2.03146108927479        3.83512676894226        5.72120017554153     
   2.03737740641820        1.96509278452691       0.218872036465245     
   7.88810993255491        3.71821172863430        7.49398930599130     
   6.49766937437146        7.73790725694262        5.82959381928868     
   6.14502154029390        6.00538159069221       0.309524822597647     
   3.95840160303583        7.57635424654290        7.56790126457472     
   1.59643548754893       0.590603677112326        5.96130691964100     
   1.61329428802004        5.99152584405126        7.46845455926179     
   7.75560222156044       0.559905647994319       9.463026539687479E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.524174876933     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.600594579823178      -0.656182296886990       0.776211736011040     
 -0.320477147074668       0.625553587408258      -0.577488893311270     
 -0.156625210431018       0.445992231749843      -0.830166001866765     
 -0.281522389361392       0.359772477766747      -0.436172763062277     
 -0.641068546395352      -4.716164628061392E-002 -0.752041907591697     
  0.291244130375657       0.668342009291245       0.309457711734089     
 -0.519780523945706       3.141832071821464E-002 -0.737152395852506     
  0.431325557479461       0.646843234674657      -0.228068194725684     
  -1.00732447000066      -0.717550675461251        1.62618376634902     
  0.292951026148881        1.09485171455543       0.948284029220288     
 -0.876194804179340       0.522988650516506       0.783338363547789     
  0.473872294079270        1.00651080413196       0.559764539981630     
  0.257445445992513       0.218410529348727        1.46650700794881     
  -1.18596133502321      -0.225264117454555      -0.441057537050233     
  0.378270847342275        1.42833407708657       0.345141296253604     
 -0.304517160849847       -1.03358485007696       0.270051441632357     
  0.127831556408297      -0.122090012949081       4.723522234372404E-002
  9.684794405257893E-002 -0.448049141925016       -1.09090469424502     
 -0.137408108041366      -0.292056310013717       9.610156801428371E-002
 -7.675007208521543E-002  0.629054831853112       0.278891958240995     
 -3.097358871939793E-002 -0.192182723947604      -0.243052703888750     
  0.154292878962988       4.839814253020845E-002 -0.679638933799969     
  0.345622093754713       0.572783851696358       0.233366812721481     
  0.684837290728149       5.507532729978569E-002 -0.590100131267670     
 -8.114286240013265E-002 -0.530952524748135      -0.127689370283595     
 -0.113100676292220      -9.713675430983244E-002 -0.374973791790695     
 -0.221294529953142       -1.31132474256822       0.181829344986344     
  0.274569943761744       -1.15592221103838       0.282119955392005     
 -0.519417363799773      -0.122405767189508      -0.810002419474853     
 -0.311625829722843       0.390041372582023       0.846453147094852     
  0.926678057551929      -0.403632998015567       0.967554179307832     
  0.395376156017613      -0.164461294423503      -0.539084046531494     
  0.637645607824999       0.808700896321672      -0.220641887875494     
  0.246132727053626       0.547372353348921      -5.998528033895798E-002
 -0.523234597641437      -0.996794395853107      -0.675758927592116     
  0.337534734122728      -0.723351291065827      -9.481445808457620E-003
 -7.406361445784279E-002  0.247618972454685      -0.262511101284242     
  0.235093225896981      -0.220703417461100       -1.06659798701937     
 -0.187756844733385       5.312435053153488E-002  0.495963774309384     
  0.371460593615901       -1.00521635238314       0.176072397992505     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.01943861529263        34.2891797209727        7.44504286656760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.80498240600225       -15.6884439778413        8.27920735703179     
**************************************************
     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
--------------------------------------------------
  2.736249638728252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04469436644533       0.118775792003040      -6.239302210999850E-002
  2.848869384093371E-002   7.79493988253346       0.187418494491090     
 -2.377145464336137E-002 -2.454803186290281E-002   7.96859262938420     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.87432565024132        2.28587350616727        1.65840613717064     
  4.636007394236431E-002   2.13413949748128        1.73627083137868     
   4.14346651119813        6.07066486262556        1.95035404399262     
   3.76922116107448        1.85975139484606        5.71144165422426     
  0.179672836741344        6.14805727973870        2.01416035863939     
   7.64619394370334        1.97095288092005        5.68397411350450     
   3.80958831665715        5.82112386382563        5.87984775708230     
   7.84566723696305        5.70191537743747        5.81760620854017     
   6.02950170480255        4.10085089148141        3.52749522971522     
   1.86465872701081        3.90310334595348        3.75901468189334     
   5.96481624599062       0.174673404900508        3.66725890065657     
   1.87888022490523       0.118407133496459        3.73183163191359     
   5.87394796288774        3.94994581064204        7.61632364289306     
   1.87915162915626        3.99054974803313        7.76117288635741     
   5.89577648062378        7.79097376730724        7.82549435513137     
   1.86726699818716       0.108865856239379        7.73505504073417     
   5.97297184649299        3.55603751119386        1.56350877250786     
   5.66468360653305        2.17442019148783        4.21025103801293     
   4.00059829969149        4.30133308611334        3.49581768544605     
   1.65905076217001        4.11742126713508        1.81841602550062     
   2.24885236193736        2.02425924874060        3.50056983413865     
   7.87234203731024        3.91530701667623        3.94572698761431     
   5.31949766901145       0.333819315533583        1.82419321825150     
   6.12335800441439        6.06026731912461        3.58210265601597     
   3.80527684787416        7.74960931484600        4.33987737826412     
   2.16813795942375        7.50432143564072        1.83809420337105     
   1.54160797742069        6.11484676535246        4.08727174412272     
   7.92049705275394       0.684660614431495        3.29973476070114     
   5.84271080850765        4.52842719913950        5.94315923286012     
   5.61467319719827        1.98388251078746        7.11845188388934     
   3.79239813642231        4.21545507926612        7.78572961043534     
   2.03697190507085        3.84480746449551        5.71848401125672     
   2.02749183849171        1.95378828000296       0.269467203808768     
   7.87731295751527        3.72025450835615        7.48280953163937     
   6.49884446223504        7.71325028159544        5.80073326377213     
   6.13759561786769        5.98927558026602       0.293044728663155     
   3.99193705139812        7.60594950571957        7.55876964296650     
   1.60494898356740       0.618003773113264        5.91598924527348     
   1.61752473605225        6.02114721213327        7.47234106588100     
   7.74257089159115       0.516308272661082       7.796476480232761E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.449848272896     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.678131937437920      -0.550831923811459       0.856114586678934     
 -0.360824020043251       0.566143824338643      -0.631458425957595     
 -0.147810160321516       0.354361677073260      -0.869857173572184     
 -0.397820836232497       0.383042793736330      -0.504037691727988     
 -0.702277564491393      -6.528098068641511E-002 -0.849601352118688     
  0.340189579989722       0.304490019936484       0.190055395358065     
 -0.639891109244206       0.129447933788040      -0.403967267675103     
  0.761018154488968       0.898875188551065      -7.452502805401771E-002
  -1.49320031290361      -0.999393765046414        1.28776580689299     
  0.486439101612576       0.929303890129429       0.740764503665734     
 -0.862662036119435       0.847804235699184       0.702801491964392     
  0.153416139596585        1.42986165688784       0.463249786466261     
  0.202685379166168      -0.240446233740553        2.62466643612348     
 -0.923254633330070      -0.183863813275873      -0.428275309796750     
  0.277846815821733        1.40959434776509       0.186841545994923     
 -0.394604576517512      -0.577858286786536      -0.498570441631635     
  9.555214831167590E-002 -1.057255571314643E-003 -0.200145310755983     
  7.178141363146408E-002 -0.521313273620011      -0.942393885404411     
 -0.184715137732253      -4.798217093940242E-002  0.173734889237597     
 -7.244898245719381E-002  0.718748360145434       0.374299698934622     
 -0.158353515190525      -1.228226590427475E-002 -0.302475998531100     
  0.403717950521929      -5.936624167629932E-002 -0.456509718613621     
  0.374858538341566       0.500277203207363       0.279134266211248     
  0.636939108106620       1.994815625558214E-005 -0.549839795161745     
  0.379742111168419      -0.771788685971668       5.999688583709362E-002
 -5.873416456336255E-002 -0.189974288400017      -5.002412697277442E-002
 -0.216689634885808       -1.63672577447537       0.159504268448181     
  0.537514087700235       -1.24947149386973       0.315020078949988     
 -0.753100378331404       9.994634543740542E-002  -1.62913889764710     
 -5.065528654813171E-002  0.590202049075228        1.02751382248735     
  0.704940140826217      -0.259744140018369       0.685643848957905     
  0.375362835853730      -0.108850067975350      -0.393466901180175     
  0.543120999777578       0.684182019740563      -0.532948655629079     
  0.366732710897766       0.510219320705705      -4.774637880359089E-002
 -0.553739035608560      -0.799380163545996      -0.800393071503444     
  0.328546442979379      -0.741309353216284       9.341745567240420E-002
 -0.282331320491092      -6.117244564150414E-002 -0.341731240832150     
  0.253206195942989      -0.347783937901458      -0.378774854914465     
 -0.143174478305528      -0.225756164650786       0.337268660225805     
  0.416226190277883      -0.719595690515088       0.337443158308933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.10536727479218        38.1593337084602        8.42761620976608     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.53337644142274       -15.9993020760257        5.78007779490574     
**************************************************
     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
--------------------------------------------------
  2.736249638728252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04063065293293       0.114966853116099      -5.417174874621988E-002
  2.850351922067109E-002   7.79354328031465       0.180678358349738     
 -2.376892586543253E-002 -2.454542047364532E-002   7.96774494036197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.87718666012356        2.28353988111252        1.66747136739708     
  4.313649061823820E-002   2.13003122356457        1.73482504856288     
   4.13920696406222        6.07094903532540        1.94884310921008     
   3.77101764177443        1.86006639650160        5.71404091908671     
  0.187288472128010        6.14212938819138        2.01768757697952     
   7.63716888081169        1.98993388149341        5.69269607715798     
   3.82416643606925        5.81895760114028        5.85987756012263     
   7.83311203506526        5.69709565047344        5.81877161609593     
   6.03788783639610        4.10534804003446        3.54441374972699     
   1.85574986319301        3.90425602133156        3.76527110929469     
   5.96359423709852       0.159568355011238        3.68809101097835     
   1.88307631779221       0.122006591475954        3.75407489651205     
   5.87332809908573        3.95797667721494        7.61137984531520     
   1.86584670652773        3.98922933013795        7.75684835397518     
   5.90835587873337        7.79570292264263        7.83858351621700     
   1.86641950559131       9.513521159335707E-002   7.75313315919710     
   5.99896150100693        3.52985222315598        1.57220928371076     
   5.67766615851486        2.17983863112859        4.19556746817789     
   4.03671257949524        4.27050891734256        3.47392605694894     
   1.64828155421513        4.12588978279955        1.80951849293043     
   2.25447227800529        2.01041354472545        3.50232557993966     
   7.85523300518362        3.94983917011958        3.91564089187536     
   5.33170759816729       0.333452252536499        1.85829850730745     
   6.12632624331695        6.05110796879446        3.58848090949072     
   3.77668780353606        7.74582268854709        4.30248410238504     
   2.15693656461411        7.49225564574872        1.82504254001004     
   1.53266965636566        6.11631235383503        4.09981118293335     
   7.89742694226871       0.674257230182419        3.31213032291024     
   5.84746215753041        4.51490119577081        5.94754914829694     
   5.60660568153873        1.97046540682255        7.10709353144585     
   3.81625639026996        4.20003419007567        7.82245982675363     
   2.04950232584933        3.85299997034298        5.71766336889903     
   2.02276251182944        1.94958147306241       0.310002708358609     
   7.87166433474677        3.72757526255483        7.47341505691478     
   6.48997131080085        7.67562579609372        5.76649464325621     
   6.13393122353418        5.97294963378744       0.277284435763220     
   4.02337567481193        7.63632060011765        7.54625055651135     
   1.61485170902919       0.641162359909881        5.86637667025698     
   1.62210841885166        6.05018255503410        7.48140158466775     
   7.73134519314556       0.464177012008881       6.891831972006036E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.441965687278     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.755601467469705      -0.473763487095100       0.870275122561112     
 -0.354803150568325       0.440071064472168      -0.570521964240836     
 -7.910017803091968E-002  0.286674914652369      -0.896030954584160     
 -0.451599633427805       0.378656724433981      -0.538534965071011     
 -0.810637545593545      -0.131460064621632      -0.874515176128887     
  0.340186942304859      -9.001437972458395E-002  2.026620589856941E-002
 -0.708732540736278       0.202783696649589      -9.682186831337164E-002
  0.994846914449971        1.11908386103104       2.036703790908979E-002
  -1.86615036405541       -1.12532827374928       0.911425075534740     
  0.610747662575792       0.780208960336827       0.468674188655912     
 -0.770906490286658       0.995430623863544       0.504894270423068     
 -0.265791008477508        1.37266358886697       0.366030369326095     
  0.135381095681218      -0.464764485448798        3.26806458404899     
 -0.518936094625882      -0.135951912868663      -0.339524672768388     
  7.784679808712432E-002   1.20107752994559       4.356575465099410E-002
 -0.369511473862896      -5.132000947586483E-002  -1.01904867779925     
  7.940142184781887E-002  0.119794377967434      -0.373463668641237     
  4.766325622216484E-002 -0.625495503865393      -0.670495416439126     
 -0.322511354121351       0.180012865778507       0.230343753832814     
 -3.224357611763601E-002  0.701064297114284       0.436227157298221     
 -0.270293919973334       0.306910603584506      -0.334902076361057     
  0.693145157871010      -0.257592531695396      -0.192116833759038     
  0.341229482539793       0.382355292231837       0.175034273549610     
  0.494171813165227      -4.970809002616216E-003 -0.543422933108481     
  0.818228722143019      -0.903524991198232       0.226222155414110     
  3.494625372460869E-002 -0.232933141552203       0.391351952810848     
 -7.722238016553445E-002  -1.59131843086358       0.113864547252521     
  0.719939846662842       -1.15139158234577       0.255091680177888     
 -0.895030175713620       0.138656029085824       -1.99320514883929     
  0.227548044273035       0.742190105352557        1.08035730023772     
  0.396264140751306      -0.118572804279694       0.394369611579668     
  0.363041604264128      -9.682302709289972E-002 -0.209106006950515     
  0.409832671697855       0.461810142668458      -0.798476050958592     
  0.372064729137173       0.398636215263187      -4.360269082277576E-002
 -0.545513753806916      -0.433047225308741      -0.652318951769300     
  0.270195692345156      -0.686339084600386       0.149333664408645     
 -0.501306875734391      -0.322597491684490      -0.392834761660499     
  0.183188223833040      -0.418510870572352       5.369538792375812E-002
 -9.310034220473597E-002 -0.549260168490875       0.135380565353748     
  0.552547093757362      -0.349749423458966       0.439155307772559     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8110296996227        38.4651916204204        7.95551279205256     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.971170430442005       -16.3184464016696        4.05470668087010     
**************************************************
     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
--------------------------------------------------
  2.736249638728252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03732896739788       0.108576454306583      -4.562445969849246E-002
  2.853874926849023E-002   7.79470981757222       0.170285772876987     
 -2.376728617601447E-002 -2.454372721806817E-002   7.96719528880675     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.88163277228032        2.27972300164952        1.67707905633548     
  3.879002773321447E-002   2.12662711029347        1.73227101273317     
   4.13576068517306        6.07262152425686        1.94236452442515     
   3.77288464924216        1.86123966363610        5.71489655296432     
  0.193085241282189        6.13889693182770        2.01840861536479     
   7.62903257096202        2.00695654661179        5.70122546388578     
   3.83873563353476        5.81779490530330        5.83768669123418     
   7.82192316299190        5.69328540994226        5.81765598208040     
   6.03771882955234        4.10374501789226        3.56448918230285     
   1.85110751579907        3.91066222581441        3.77034017969874     
   5.96057457683302       0.146167154676041        3.71375509107544     
   1.88711925758204       0.130495973684483        3.77732578085813     
   5.87463983002086        3.96368547032986        7.61614200821385     
   1.85160595622286        3.98848379841060        7.74930368076303     
   5.92368050173640        7.80704966120051        7.84846905404783     
   1.86474789224120       8.027356152274714E-002   7.76903848012000     
   6.02778672834741        3.50368318401802        1.57377861172226     
   5.69330188571989        2.17626791063756        4.17060599637399     
   4.06882016446243        4.24291158946138        3.45363495418638     
   1.63864398089630        4.14747823213414        1.79896731734351     
   2.25826331164559        1.99795919016166        3.49614277083415     
   7.84607961920231        3.98090314995143        3.88047221255084     
   5.35043487221102       0.338188179567936        1.89173494634784     
   6.13967208338841        6.03863937283643        3.57798121639448     
   3.76028042417432        7.72943501200800        4.26377672288845     
   2.14920315644649        7.48066106225615        1.80996972609397     
   1.52232825929970        6.10071120168416        4.10923990436287     
   7.88472037178473       0.643546756756288        3.32908368754107     
   5.84214128792677        4.49978427765525        5.92480778785986     
   5.60252557850902        1.96067252805981        7.11216713688248     
   3.84860065045953        4.18334342309064        7.86521832502647     
   2.06659421240662        3.86059222846663        5.71765216530464     
   2.02472570460429        1.95022803775209       0.335927690167554     
   7.87161390347106        3.73958142386310        7.46207929573548     
   6.47249658756221        7.63032273528237        5.72312004965386     
   6.13628407591401        5.95425949631604       0.260955762745039     
   4.04856238026836        7.66456239092277        7.52622004395805     
   1.62739752695654       0.659886816879584        5.81715666222236     
   1.62328003377361        6.07226202272329        7.48973417322354     
   7.73176474255313       0.404738213911481       6.643268839964195E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.533740218292     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.835414571629975      -0.418424328840355       0.821220312504710     
 -0.291827871438690       0.295842996412318      -0.401138510956810     
  1.523712973755145E-002  0.233331948792337      -0.877648245995565     
 -0.425114261344520       0.370160504682218      -0.527565351678442     
 -0.947762911965369      -0.236504312310019      -0.831098251899556     
  0.325970765079756      -0.404622663212104      -0.165214458770913     
 -0.731737313980757       0.237808602221294       0.145895307560350     
   1.12811448026401        1.22875869846928       5.164397782693591E-002
  -1.97789313977680       -1.12541769491633       0.563589557890440     
  0.667353420290550       0.696108465240899       0.195042578975761     
 -0.672786310241694       0.968972942529326       5.278082106378398E-002
 -0.687647399307365       0.882663661366320       0.224225664660223     
  6.262094270726440E-002 -0.391430823589324        3.13301546135785     
 -9.442594159177173E-002 -7.644341644653070E-002 -0.185764488010063     
 -0.225615210879087       0.826030883822919      -4.139694558021199E-002
 -0.276885115847388       0.439654787006991       -1.31194506428308     
  5.062382995147026E-002  0.226041028731341      -0.475879994701987     
  1.990440215976389E-002 -0.724196657481793      -0.315362996515075     
 -0.515085126877730       0.364297736730389       0.256117270034409     
  3.001574494412557E-002  0.561549067275625       0.422301208086141     
 -0.347837383092578       0.604196733026946      -0.313456057240072     
  0.882019214552368      -0.512852475229181       7.769198357216310E-002
  0.257739970746384       0.249838591988729      -6.433141479502336E-002
  0.298914142881339       7.581213256151823E-002 -0.532981022456982     
   1.12158181056068      -0.890706513022686       0.381397516903366     
  0.158785834292525      -0.209460798123620       0.790462208123352     
  0.163276528090959       -1.19836035010596       6.978632895140705E-002
  0.860514454996217      -0.892863467368731       0.152565775310365     
 -0.916265666723518      -4.770721425605959E-002  -1.61404959721090     
  0.489813880416066       0.800883049502984       0.986444372465516     
  9.304294813945724E-002  1.524632010224045E-002  0.115766007115078     
  0.365294469027286      -0.143388160543911      -7.723331063999846E-003
  0.239116793363426       0.245191132437228      -0.995298636452803     
  0.283290633138259       0.213908173278805      -5.651987185750866E-002
 -0.505428345656065      -2.083420209557370E-002 -0.179820131125360     
  0.169723592778242      -0.507468163266551       0.137348881532489     
 -0.697150837733941      -0.508676842324193      -0.390346362466202     
  5.558625747170956E-002 -0.447436511455742       0.346729774703958     
 -1.725892162440254E-002 -0.852486594550490      -7.326489289119466E-002
  0.728349250606343       5.873041461533805E-002  0.445085773963556     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7003335923070        35.4810477021536        5.29517928237898     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.476737340894647       -15.3425678397043        3.28459967917917     
**************************************************
     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
--------------------------------------------------
  2.736249638728252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94598101030333      -0.113101364103408       0.172150874095129     
  2.981963950792804E-002   7.94358219607790      -7.407540704294421E-002
 -2.358398844641455E-002 -2.435444143079189E-002   7.90575079753765     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01545608502889        2.12304451827963        1.90451309605963     
  0.181392486783361        2.12784389619227        1.83370669710655     
   4.00696591830685        6.20815845860939        1.56342518830568     
   3.79592948277209        1.91759507084166        5.89454301134936     
   7.91784239401963        6.06534579999448        1.80533747471612     
   7.65567822021132        1.91739814707673        5.90784384004190     
   3.77216674005171        5.89836980492857        5.68955100866309     
   7.89186767122893        5.96819303143999        5.86071366234719     
   5.92865063152840        4.08910860724053        3.86704121532885     
   1.89032338181210        4.07559132705808        3.78097534964575     
   5.82640148408061       7.923944846369732E-002   3.87220746689879     
   1.84308580728963       4.451969564366821E-002   3.68034549781836     
   5.97488978546829        3.97437508541833        7.83699183034702     
   1.96864088529083        4.07018358515932        7.78613805383100     
   5.83371392018227       2.100370210785979E-002   7.79814152799089     
   1.88637663214067       9.126954500698768E-002   7.71071162812883     
   6.32820720074274        3.51235654835718        1.78138695275205     
   5.84964847296623        2.05797038640311        4.11789747708643     
   3.90770515500124        4.15533351311412        3.31457115630417     
   1.54398569351194        4.19770341787549        1.72289991476374     
   2.11230337558509        2.02345072026917        3.56492134177749     
   7.81599281816908        3.81179143649955        4.38310367943559     
   5.36238572721247       0.166651342349325        1.84754240781253     
   6.14740231514644        5.98260150988336        3.60445086980169     
   3.87143168112599        7.72938625390995        4.14278106862186     
   2.21611152019384        7.57690982490970        1.66346944714985     
   1.68180040662270        6.10492793115925        3.85473240863904     
   7.85650948051074       0.165090672500433        3.51091678833027     
   5.58830452010065        4.33336841026971        6.06080067157220     
   5.68168874501341        1.99296603970841        7.39607023810597     
   4.02238082340064        4.19544794353928       0.130845658206197     
   2.32701972230047        3.81234388305726        5.77844321654216     
   2.23798628118451        2.01921449586104       0.102877618647300     
   7.84569102064671        3.65023853459596        7.46063342247003     
   6.36650551030207        7.79511147225049        5.72523367160269     
   6.18450490272161        5.92094588675207       0.131984799202031     
   3.93158668992631        7.75668056659599        7.26162522812225     
   1.60141103243847       0.500794285583693        5.83542509089296     
   1.81620022219588        6.11226141961099        7.48978777934208     
   7.67483806136583       0.200533473242448       0.297811629534824     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.859433274236     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  5.237480217572065E-002   1.12891103392663      -9.131654528662937E-002
 -0.604512440938888       0.356069483364074      -0.464732696868729     
  9.175312835890823E-002  -1.69672505833904        1.07839628280231     
 -0.190827474496874       0.130405032645409      -0.579526570827504     
  0.212178216387706      -8.632849177529010E-002  0.673131120796915     
  0.571165562544676       0.216035478762895      -0.428936137203644     
  0.450391022436071      -0.211567482870648      -0.119834558043066     
 -0.606387680037549      -0.662621560444325      -0.300262761466178     
 -0.332828524765514       -1.02513477138280      -0.157700797147230     
  0.258756053604332      -0.315426890410278      -0.209958402991244     
  0.363932377278019      -0.681747715654701      -2.470975462247814E-002
  0.790418202025528       0.637317393376453        1.16551659055501     
 -0.615251489214634      -0.788441306301800      -0.301978225776334     
 -0.133563624732053      -0.774103021304057       -1.14967958326506     
 -0.153407826077578       8.707449134332866E-002 -0.507886757835177     
 -3.036090568020838E-002  0.326869687807730       0.161448342301668     
 -0.433390002845341       0.532133372070406      -5.889230362397908E-002
  -1.00446299832424      -0.296558334420408      -4.872985689418525E-002
  0.383996779186585       0.471837319474553       0.549992350995770     
 -0.318407631952762       0.418182846301076       0.191101911097304     
 -4.648314457593591E-002 -0.190352443756960      -0.692899890247938     
  0.863028724362416       0.547220518493845      -0.532639947515774     
  0.285995355471039       0.349868537401393       4.262254451785293E-002
 -5.103918912743332E-002  0.259725014495398      -0.271177527432775     
  0.281481352612029       0.528833698493888      -0.302971534205753     
 -0.713517401828654        1.29488941535323      -0.235873359626970     
 -0.244914256631394      -0.675733611577343       0.870003064983614     
 -9.966671176896036E-002 -0.121133724068111      -0.172189709414921     
  2.511858839123289E-002  0.347820198098868       -1.70198199624846     
 -0.409163975808487       0.284627557438187       0.572242070213253     
 -0.227327579419980       8.258269730874522E-002  0.769188577091824     
  8.147509122255790E-005  0.653208232585976       0.406545333086004     
 -0.121927129879107      -3.424843734659661E-002  0.552559830196599     
  0.537604077817459       0.972665506457471       0.548826298517646     
 -0.305683735506637      -0.563570299631896       0.582394975450439     
  0.108556977853664       0.259367084563121       0.431711774624900     
  0.872265957377559      -0.183255526905343       0.314451334321040     
 -0.228680568213560      -0.789858394929647      -0.134231012585956     
 -0.627309107948564      -0.784279860400893      -0.787235226758458     
   1.29305726092688       4.688732983271786E-004  0.341827530463347     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.22019682575227       -6.93151157868552       -5.65358581414599     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.69164298076862        11.9005719119466       -12.6711923005016     
**************************************************
     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
--------------------------------------------------
  2.736249638728252E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94136076337483      -0.113743109083809       0.176131539253807     
  2.986073687351494E-002   7.95060449079794      -7.909978675915387E-002
 -2.357218778754070E-002 -2.434225526236614E-002   7.90179501760123     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01774417129387        2.13248023037920        1.90764440540726     
  0.191783304422714        2.13773797135995        1.83405261848396     
   3.99631950849015        6.20973880846361        1.56343185052842     
   3.79146734362282        1.92202960496149        5.90436934916554     
   7.90312121449677        6.06833393737344        1.79565430067185     
   7.66519005888040        1.91224230015886        5.91416626345296     
   3.75902118415187        5.90921282884401        5.68518497070313     
   7.89823418419661        5.97840432529277        5.86350057339449     
   5.94110061024224        4.11469838565839        3.84100036893543     
   1.87270992003614        4.09913673897157        3.77708346593755     
   5.83713648599542       8.851528565791418E-002   3.89380286450996     
   1.84569983621214       5.283353989498257E-002   3.68647166911162     
   5.95941548503976        3.97466022320942        7.83169666355249     
   1.94658487709423        4.05693897827216        7.78316452694813     
   5.82453161287105       3.082966739303725E-002   7.79959450325317     
   1.88244682040932       9.676517679230094E-002   7.71405716864986     
   6.32388406971820        3.51483540586649        1.75500119720772     
   5.85030481520515        2.05358911666534        4.11754388524469     
   3.92653241124491        4.13024532318468        3.29627354293126     
   1.54535788402523        4.18349846008656        1.73800332806793     
   2.11511440842496        2.01632207885359        3.55803858237894     
   7.86067048099523        3.80276328438515        4.35549310860048     
   5.35110399643065       0.166349178493423        1.86391230293600     
   6.17107550209860        5.98170343640506        3.55394794253725     
   3.83780844771630        7.74152880621664        4.14053615080672     
   2.18703172396976        7.60652815052073        1.64812038530679     
   1.66694646326148        6.10690174215877        3.88539664049940     
   7.83625391493462       0.154908131701090        3.50088458869259     
   5.61298136388250        4.37047591510670        6.07603364114253     
   5.69117014626048        2.00013953236677        7.41797759288495     
   4.03268782983030        4.20018980937530       0.134052248142509     
   2.32421959261491        3.82456527147326        5.77320157811490     
   2.24122154632839        2.00716088041953       9.524641254644403E-002
   7.85661460836814        3.68661371251677        7.45686087474154     
   6.38129349630597        7.83606505024245        5.73278386027797     
   6.18534900519417        5.89614667753972       9.045015589663535E-002
   3.95503949238799        7.77314599231370        7.29118977495044     
   1.64466625441395       0.479815555001235        5.83120468329381     
   1.78389248105986        6.10485366871660        7.47753677664154     
   7.64662279820308       0.206233071685923       0.315943214647972     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.861248282112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.100205200928047       0.964172656902641      -8.791096190253737E-002
 -0.732167486880681       0.172212194882821      -0.374465758802367     
  0.113159620837045       -1.42287423287052       0.969067556036888     
 -0.100899341875875       0.138252607241668      -0.638110435618269     
  0.223962780275095      -1.157945146105353E-002  0.508116293703042     
  0.579907372958021       0.450275225018972      -0.368682407987436     
  0.452480448484849      -0.190425572551378       4.739594745882768E-002
 -0.709120519754729      -0.747507697538845      -0.137236195138483     
 -0.305546693200954       -1.47832233718510      -1.553613884204691E-002
  0.565739036800708      -0.644138189507083      -0.197574200270109     
  0.187872343466527      -0.706626061017285      -0.364138899348758     
  0.622585870366086       0.499192006777598        1.03400456278361     
 -0.279712760591829      -0.726304527566365      -0.328437146214473     
  2.759396906960945E-002 -0.545957584774728       -1.15431170059861     
 -0.115211502671509      -4.468280034742270E-002 -0.280163374789962     
 -2.227609342643812E-002 -2.663678179700940E-003  0.131317084448182     
 -0.349727852286699       0.503836406765936       0.284679138783432     
 -0.898286389508125      -0.107603184320242       1.913219441980019E-002
  0.126165340143893       0.758195474326852       0.689645882465941     
 -0.245177965003947       0.521307589378963       0.125685499565985     
 -9.971626155687942E-002 -0.130608940344447      -0.596386052469157     
  0.417295288187368       0.478422702566438      -0.443084888350767     
  0.261078575120126       0.211963999476863       3.938176166033906E-002
 -0.248556442061125       0.500450037992794      -3.814748170974139E-002
  0.615564437824934       0.387657130594421      -0.262643470248207     
 -0.504357700166934       0.975459619755773      -3.162956520116225E-002
 -7.160409497001237E-002 -0.439827629054786       0.636086733464451     
  0.216639393714782      -2.428543708071723E-002 -2.609010997331625E-002
 -0.114850445215325       0.193646518851603       -2.25283234514608     
 -0.486343952979731       0.425653015894201       0.314157672250448     
 -0.490603953341390       5.721858360210583E-002  0.716399248622017     
  7.414036625989241E-002  0.567436874458709       0.281246437988438     
 -0.170762941951456       0.141102896023975       0.521621032585220     
  0.403632712396283       0.676885598790246       0.452375603551585     
 -0.397302107119123      -0.736898338872404       0.407823640160475     
  0.127916374010189       0.735422061937358       0.849954665386682     
  0.589872366215181      -0.353087005368601       8.533645248100036E-002
 -0.510387322049650      -0.604523530829791      -9.929980274095307E-002
 -0.387760441607722      -0.450348339120939      -0.700851084959756     
   1.50467066748336       5.953182919740824E-003  0.268470263054842     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.77116288562783       -4.87323934658335       -2.02632543658627     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.86500614852354        11.7174632607286       -12.3643326086225     
**************************************************
     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
--------------------------------------------------
  2.867510581832591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93630959564592      -0.115780193465334       0.178591420901602     
  2.990152245918443E-002   7.95797380245946      -8.358411882276651E-002
 -2.356289498901104E-002 -2.433265888225504E-002   7.89867991475819     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.01959266164194        2.14353243475747        1.91069993909163     
  0.200848598197108        2.14718841001720        1.83439452463803     
   3.98605551841344        6.20811549264300        1.56533298332124     
   3.78583190886816        1.92700745950197        5.91283228155107     
   7.88811251244277        6.07034796138819        1.78583401666752     
   7.67537594379741        1.90668567427745        5.91849197821214     
   3.74622664620683        5.91944869030942        5.68097038180281     
   7.90253902270609        5.98601173486407        5.86539963769072     
   5.95111416669574        4.13253125484015        3.81454387398968     
   1.85891232966869        4.11900035525074        3.77300786095774     
   5.84850292558334       9.146498504888660E-002   3.91291564293331     
   1.85323511187727       6.420228080997714E-002   3.69835540622585     
   5.94142632103928        3.97013487085678        7.82514330389675     
   1.92336644326251        4.04064733247099        7.77518213900192     
   5.81598498055281       3.875004596874791E-002   7.79936805989191     
   1.87843431738954       0.101622389007511        7.71725529067925     
   6.31436423411822        3.52477205539574        1.73058637996670     
   5.83593791157124        2.04730834701296        4.11853318556052     
   3.94998942503694        4.11828652115841        3.29017525227543     
   1.54018125611417        4.17544631050252        1.75471212474807     
   2.11759660441092        2.00963378303464        3.54315316206786     
   7.90884915175995        3.79859375749617        4.32157584238891     
   5.34408631622484       0.168434728775729        1.87875659205230     
   6.18921405978065        5.98421682245095        3.50277589912207     
   3.81148806743256        7.75811109187868        4.13546801651467     
   2.15342142979003        7.64759182230694        1.63316090650733     
   1.65072388488505        6.10064465635785        3.92594599797921     
   7.82169607241055       0.142883987260499        3.48959236330947     
   5.63305169332319        4.41194367668246        6.06009362331027     
   5.69357457445676        2.01306993417576        7.44827482597197     
   4.03839656460002        4.20669238623166       0.147929423231995     
   2.32419760151056        3.84446499531264        5.77189676889600     
   2.23978597080942        1.99928738483938       9.705929081759990E-002
   7.86804681742963        3.73374640714044        7.45847578919463     
   6.35538004167214      -9.174192071649341E-002   5.83146667164320     
   6.16843143976561        5.85823094993929        7.95621317938488     
   3.98938894547441        7.78765999537037        7.32171396615112     
   1.68109995162421       0.448868504078324        5.82663338018423     
   1.74496528031542        6.09237058318605        7.45578299741433     
   7.64096614965870       0.211105542802154       0.337083799168161     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.894764051533     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.155903543322190       0.767550431907948      -8.794766643887976E-002
 -0.833838219023480      -3.556895945821747E-002 -0.308525766373818     
  0.125036316099026       -1.07972724710104       0.896746692805491     
  7.399740325058604E-004  0.140274833604450      -0.687309626362542     
  0.286572320089027       7.449780958132790E-002  0.314881327669065     
  0.510243638831504       0.642654456422630      -0.278925445054529     
  0.446918014364869      -0.163220717380961       0.155793239397167     
 -0.835106862865763      -0.817106717214936       3.259301173178523E-002
 -0.299577501173410       -1.70096096764005       0.152476081718250     
  0.949078007358465      -0.863679266985112      -0.222591987262399     
  1.953784127034862E-002 -0.704947783107234      -0.669733805021410     
  0.383857376070931       0.220399512423921       0.818857048294367     
  3.643983118798781E-002 -0.388886588258703      -0.552195223474021     
  0.171450590232711      -0.236742964056306       -1.01465567985774     
  0.271683636039629      -0.153982748894296       6.286915374065459E-002
 -6.708332895523141E-002 -0.357853456227326       0.116189806676278     
 -0.243208805915487       0.437505482425515       0.615302999473215     
 -0.705173415213602       5.406090393096782E-002  0.106632524527249     
 -0.182956909378617       0.957363730367646       0.738420000864094     
 -0.104278782659631       0.596523211094871       1.075488323490489E-002
 -0.123961596561540       8.034125889088064E-004 -0.409682864441854     
 -0.155836753119024       0.272319560966019      -0.273205360837168     
  0.215078723635563       0.101835393703111      -6.894850092600214E-003
 -0.448436139938569       0.632599837354205       0.181597668776918     
  0.861163859899825       0.246024529752218      -0.218090043343413     
 -0.197808664891180       0.560039197840487       0.157066641242105     
  0.179094119490079      -9.793040251204382E-002  0.341400776793540     
  0.453593616761963       0.113051032786123       0.178436334568896     
 -0.201957591475645      -7.258839948348841E-002  -2.27847627519995     
 -0.493413287806287       0.469125259852995      -5.327576014462384E-003
 -0.680100934668725       2.630044449525575E-002  0.562051454399414     
  0.132524221105948       0.349981453182208       0.118905528413023     
 -0.177505334138856       0.295301108550028       0.388749965085050     
  0.205823797953420       0.242045100719966       0.257271520102580     
 -0.404743243048741      -0.750039178078598       0.237024536898336     
  4.741418352211065E-002   1.01919298305989        1.15452485796244     
  3.059021580157920E-002 -0.471334768499765      -0.157870491198953     
 -0.716483501399295      -0.323201951547581      -4.034369554771752E-002
 -5.265760021919404E-002 -5.882319676681198E-002 -0.514612014428834     
   1.40708190160609       4.607655005696100E-002  0.100240380285040     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.14154196752390       -5.42811780716831      -0.918087069466575     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.9105263268426        12.0070008440150       -12.6189218091726     
**************************************************
     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
--------------------------------------------------
  2.867510581832591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93121520139738      -0.118741036912949       0.179933014203891     
  2.994165093217041E-002   7.96455893744454      -8.883061631866074E-002
 -2.355210341463552E-002 -2.432151476358590E-002   7.89506239697068     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.02226928813831        2.15514661685590        1.91265316452158     
  0.208907691975656        2.15590099853672        1.83422570741584     
   3.97635170439491        6.20368241821370        1.56663657748018     
   3.77957932932489        1.93142150640204        5.91904974362868     
   7.87324909240817        6.07112220456464        1.77559235278707     
   7.68553255081947        1.90184151915969        5.91939447972652     
   3.73393419319277        5.92692817805441        5.67537317749966     
   7.90552950636079        5.99064773396953        5.86541094235303     
   5.95943422161952        4.14253705751311        3.78797113793557     
   1.85040809967773        4.13399206315376        3.76780610995312     
   5.86010910353371       8.980163196047597E-002   3.92839553106842     
   1.86333349329738       7.703527812783076E-002   3.71377845015278     
   5.92298620795667        3.96269725781893        7.81434387417157     
   1.90129343273324        4.02275606841132        7.76052175279676     
   5.81074045233071       4.641837881818611E-002   7.79778618916107     
   1.87330216902096       0.104690293285883        7.71758408480667     
   6.30157645551456        3.53881383469052        1.71022040231943     
   5.80990010930502        2.04304655614925        4.12079746883451     
   3.97086884696233        4.11883310148000        3.29658323128985     
   1.53316147445970        4.17393679757855        1.77059932237016     
   2.11865285019277        2.00454084331585        3.52174276481893     
  2.266442769712288E-002   3.91583192424579        4.10322745942646     
   5.34242476000896       0.173373175596034        1.89153874194136     
   6.19924144763447        5.99375342105142        3.45673622717095     
   3.79561093934468        7.77801192089987        4.12649730622503     
   2.11816310219751        7.69495182070648        1.61929284411021     
   1.64100935901368        6.09045045662934        3.96883049326822     
   7.81568113078809       0.132350647497898        3.47944567909078     
   5.64963185608626        4.45301330001422        6.00684154362788     
   5.69029551557382        2.03199585643103        7.47699348197447     
   4.03784584370621        4.21347356390390       0.168355046834120     
   2.32644635317400        3.86451762665293        5.77252015796869     
   2.23566106099206        1.99809627118843       0.103907218806370     
   7.87866349948748        3.78571453709534        7.46421333602953     
   6.35410057492730      -8.267671838375071E-002   5.85362675228195     
   6.17839876112962        5.86156279618054        7.93169655897542     
   4.02548094778694        7.79728583261301        7.34814395301837     
   1.70804898004153       0.413691705775746        5.82187727752771     
   1.70561733807339        6.07834463174245        7.42734806746597     
   7.65447202756825       0.214387367726743       0.360789395410740     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.880086265788     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.194171120866112       0.576198769318953      -4.654295065553909E-002
 -0.890373914926643      -0.247955514268699      -0.255945177594332     
  0.155538811565371      -0.713782791565717       0.878658229218469     
  0.111801494703728       0.127387878681649      -0.758692194378757     
  0.391092237417919       0.164066859117221       0.137876886356953     
  0.376880571812905       0.743739588767845      -0.213635027395564     
  0.480475140296281      -0.119062651558289       0.177588690866626     
  -1.02070305032561      -0.854660804301491       0.153783137882807     
 -0.332772800864965       -1.67377950418823       0.354729557959251     
   1.42209230938465      -0.976229440937718      -0.287924553607624     
 -0.143837120759970      -0.674254227973887      -0.912387580774811     
  0.149306382559101      -8.515465074486518E-002  0.548768540025488     
  0.322586992211866       0.225699728438921      -0.886316886611322     
  0.318066441868090       0.108791341363058      -0.756085480557211     
  0.873331160677068      -0.260029959606823       0.463889222329900     
 -0.135846974281295      -0.620861412683057       0.160443381629865     
 -0.148682291317677       0.377434281696541       0.847424200785751     
 -0.457630644399668       0.150778489652518       0.193409286666936     
 -0.486328966911531        1.05086561116018       0.675182976913805     
  5.977460192299014E-002  0.648641779224770      -0.154088811873479     
 -0.122326594889856       0.162616721246402      -0.169017280282663     
 -0.802124739168394       3.490814101325513E-003 -3.633426405106382E-002
  0.157740545972515       3.881926308689378E-002 -8.529340825666060E-002
 -0.619475990599727       0.589746203991164       0.364524130730582     
  0.999970473875929       0.121527084837938      -0.163687157386539     
  0.143335491941803       0.132822578479863       0.324239575174233     
  0.443958261279872       0.232255798133285       3.535408702590928E-002
  0.592319102933207       0.259836073390943       0.411235717301633     
 -0.226605682950477      -0.358811820864655       -1.72477921370311     
 -0.447028049723137       0.383708646159446      -0.323507248381308     
 -0.770359450501928       3.197045898658021E-003  0.322394266541630     
  0.157681134856748       7.484693983665471E-002 -4.560230866553787E-002
 -0.161374659689007       0.374751946900388       0.193462505551329     
 -4.941880542790053E-002 -0.240109670642045       2.378853245454051E-002
 -0.348350325610156      -0.595841016296211       7.671176924016784E-002
 -0.140012219766582       0.967581221320310        1.25661873079534     
 -0.663565566683199      -0.527455126012022      -0.393162786377735     
 -0.840346864075536      -3.571227738030272E-003  4.922553140862185E-003
  0.326205758638252       0.286144013552431      -0.261207089238557     
   1.08635796134890       0.132881801492964      -0.144835867588579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.53520964103929       -6.78068754265843      -0.969192005057387     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.6953522274642        12.5274786900617       -13.2692022216946     
**************************************************
     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
--------------------------------------------------
  2.867510581832591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87544827738891      -0.106545378627097       0.182171667648756     
  3.007448624361545E-002   8.00395729520268      -8.412903395432375E-002
 -2.343624293167165E-002 -2.420186929510682E-002   7.85622400847583     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.05788468766550        2.28413191750596        1.94496846177306     
  0.215049297242334        2.21451055372233        1.83375885786915     
   3.92112746659971        6.15514802264180        1.66102893462241     
   3.74474973765384        1.95789758811857        5.89655397811109     
   7.76431852219712        6.12480652767017        1.73306098380129     
   7.74876536845373        1.92656578959274        5.88879359452106     
   3.65417083894137        6.01021459601880        5.65645551753454     
   7.83836027809764        5.98788312344646        5.87232231486522     
   5.93708169545855        4.09138551560099        3.69019625241297     
   1.98416564163010        4.12850464820690        3.70463207301078     
   5.88000648010923       3.203951220071471E-002   3.87806295230712     
   1.94925955102130       0.127137856462915        3.83580101646183     
   5.83317397220131        4.07712515426518        7.60253599141477     
   1.82093794970451        3.99820836651107        7.61697601520698     
   5.90035071679668       0.102002789656773        7.87229943523458     
   1.84408966347095       4.273290592614495E-002   7.74686884887366     
   6.22932648736412        3.80816739898101        1.94164896647061     
   5.48698680375136        2.04533826440397        4.21742842610411     
   3.84360066232542        4.48842125885570        3.47024730744665     
   1.54009183176242        4.46716375464070        1.70306156028463     
   2.11359966480060        2.20217895763559        3.45979377684034     
   7.74344931104007        3.70975076363107        4.09888854413833     
   5.48475545112367       0.343049995399347        1.80390871612595     
   6.00254121546759        6.18505931877079        3.35613284480393     
   3.93194402325805      -5.193489309228187E-002   4.18022449529097     
   2.15017097450185        7.80516014171501        1.77554072902537     
   1.84614046381553        6.11529528290617        4.11386250439272     
  1.369819146485372E-002  0.372708207675472        3.54285526584319     
   5.64923604297823        4.57815014955324        5.42862228311595     
   5.55135015917804        2.05262619651053        7.44254398564601     
   3.83791576006938        4.26123755996615       0.234785116164108     
   2.29835080094140        3.77935482576587        5.72973227482335     
   2.08823166906471        2.11515085736362       0.161039204814141     
   7.72371438554640        3.84260238580855        7.34674481373897     
   6.28974523683911        7.87424771574061        5.88660238340058     
   6.03548706986269        6.14258984598208       0.185177494053015     
   3.82632592815130        7.72879598324940        7.37037225332616     
   1.56188910847935       0.381228985948843        5.79954868014814     
   1.70169089794512        6.11751805099686        7.34741344254752     
   7.85970813004498       0.339673376354509       0.317298695642901     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.851913900602     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.070147356094083E-002 -0.217249867158088      -0.284254449357886     
 -0.433016870026328       0.118882164381898       0.392322130402467     
  3.938014608316203E-002  0.476242821929839       0.572706183171444     
  0.713899500064124      -0.816497694055488      -0.561661646002265     
  0.812433949727488      -1.580994886055124E-002   1.20141262518944     
 -0.913148413574902      -4.918175855597676E-002 -0.757767161798455     
   1.39033858490310       6.873745510971522E-004 -0.117418958077864     
 -0.974434712279950      -2.177745942807181E-002  -1.03942496688602     
  -1.12039715201175       0.573057237579630        2.02089906500047     
  -1.09200925905709       0.480337110396776       0.173195527104608     
 -0.493317047996780       0.968823284881471       0.290648131667545     
  5.642614108782054E-002 -0.174899310385206      -0.498587505083121     
  -1.06300586259723      -9.281534723485001E-002  0.319186962727105     
  0.742788351077800        1.19677218012145       0.645869549653203     
  -1.28509876924025      -8.848294099150907E-002  -1.49489688666830     
   1.10753842171420       0.656900003545949       0.218204313287012     
 -2.061584929545719E-003 -0.709138326390028       -1.76024225528082     
  0.534782336859548       0.307892585075787      -0.705554086258603     
  0.931512023164823      -0.791824886842686      -0.783054705981337     
 -0.303908027213750      -0.387615523170203      -0.451016506595211     
  0.355125873591781      -0.209625023952029      -0.143190192502202     
   1.45408479479593       0.100540247878939       0.322345933914042     
  6.821134410035472E-002  0.467840664852772       0.384727676610982     
  0.559183756018610      -0.634512615213069      -0.247666674688997     
  -1.07585555204474      -0.222580874422412       9.536926632665627E-002
 -5.791509715259568E-002 -5.523754216180408E-002 -0.358672894173837     
 -0.886365494299729      -0.551988391979522      -7.811320992713963E-002
 -0.457279220184477       0.122246145903206      -0.393114499615171     
 -0.283330790438362       0.265191632955392        2.39069541179526     
  0.285591932276014       0.140674886308884       0.359259549848126     
  0.688827906171987      -0.192369001881234      -0.607548824360684     
 -0.522513989569590       0.290886639783272       0.396318549048860     
  0.163322214043120      -0.300133352755838       0.119130812158040     
  0.817238957487352       0.245682566062512       0.280416974819493     
  0.302339754693526      -0.279739532991699       0.206742858017189     
  0.236597948330359      -0.411262133349011      -0.445855896679479     
 -0.105393612426552       0.645968193048749       7.170906526114039E-002
  0.541310224694646       0.116275800112994       2.740830514652093E-003
 -0.531772194766393      -0.630872282249076      -4.749139698435094E-002
 -0.157847098952486      -0.375286106079587       0.274796210953501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.9332633015480       -9.84883798540410        21.5615961959259     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.29444485824888        9.15642497837370       -6.33404072366912     
**************************************************
     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
--------------------------------------------------
  2.867510581832591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95804697439285      -7.492352544632726E-002  2.019104109112915E-002
  2.950756623319225E-002   7.83846025192554      -0.100873155819217     
 -2.389395811730542E-002 -2.467453733883738E-002   8.00965786053475     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35385130999883        2.24422711268275        1.79510483404438     
  0.415039994383803        2.30618372520469        1.72379150528918     
   4.44628041082841        6.06336452025231        1.86282115989141     
   4.16795372451082        1.93566802040901        5.94554081880819     
  0.486678269342525        6.27536559456583        1.75226797556799     
  0.258905410359884        1.94179692891031        5.73268143723586     
   4.32463481871693        5.86693837927165        5.76280835339024     
  0.107605664747167        5.86964913883975        5.79868331885450     
   6.34196828996265        3.97740490064466        3.82723708309114     
   2.42829952234853        4.14652908584873        3.72266598836064     
   6.30663029252474       7.180764339536060E-002   3.83462009470284     
   2.34513287396802       0.148251610603895        3.92699387252149     
   6.23750016381154        3.96228874911123        7.73136493461174     
   2.26191579945887        4.12371742700371        7.80174161542630     
   6.19374376808291      -5.058600000171114E-002   7.92046445396143     
   2.30152318615685       0.117036513888000        7.86878219054989     
   6.46879437411052        3.53733894366498        1.92180695149074     
   6.18953129387506        1.92940965891191        4.11051337223018     
   4.39350487488128        4.40666989090975        3.52209285838950     
   1.97647291950896        4.41432444246953        1.76780069701537     
   2.48763826743974        2.07362090922939        3.42640055824307     
  0.194064619956421        3.78175525919626        4.08220954244297     
   5.86216552927467       0.276322994307590        2.08395236863391     
   6.56849475629089        5.94348184014786        3.56820287775658     
   4.46298633070698        7.74469955467507        4.17204912935113     
   2.61748268672127        7.65655867734946        1.86037469121767     
   2.16011760647723        6.03555250749576        4.24633923389913     
  0.217656044609408       0.392645758302701        3.53374248445391     
   6.05584383732661        4.30029219606743        5.77078554382718     
   5.79736797994007        1.85547312282351        7.67687586155968     
   4.30935392649319        4.36958447053917       0.125924028602926     
   2.69508732028348        3.72833273954947        5.87992881821345     
   2.60815931448612        2.01033948536600       0.158487779711212     
  0.365444927608301        3.85334674079018        7.52482194839915     
   6.61344358865769        7.68955736405040        5.65522235073216     
   6.75435163683160        6.05698542322728       0.160847592897067     
   4.35698600912425        7.63301201349079        7.39215876265948     
   2.09144753919707       0.510439978385502        5.93985915123157     
   1.89318473555404        6.10645405620565        7.34276556472478     
  0.235745032231042       0.590802315572641       6.093923514820319E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.765042706786     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.329525507111122      -0.669520154091662       0.333537796369803     
  0.297091328404481      -0.630220622751662       0.624003908251263     
  0.285209332111411       0.576414097287545      -7.510682691273733E-002
  0.698593275556512      -0.698689388374523      -0.428458164659710     
 -0.204760226200348       0.215800552462657       0.452835943691922     
 -0.637708096922582       0.151647074889572       0.157840487256950     
  -1.36800863743652       0.646599089065067      -0.282592994652715     
   1.08598860314565       0.258023285563477      -0.484935621720167     
 -0.513690596398441      -0.502415725343227      -0.489944349831140     
  -1.18470918331338      -0.858670294207611        1.11967490986313     
 -0.275227768150209       0.117846974265909        1.50846643445248     
  6.267532608070850E-004 -8.237346270906631E-002 -0.221120679728168     
  0.442787308270519      -0.399804183402312        1.23874779884657     
  0.598059995132941      -0.192786073607660      -0.415294429335725     
  0.820416733978067        2.46728004363562      -0.411982727925118     
 -0.406473683532999      -0.159763367136639      -3.988048243118787E-002
 -0.106487490858690       0.704831795718410      -0.268605097917065     
 -0.820682171960066        1.24696597361957       0.724094151205833     
  0.220684109164944      -0.805322445947992       6.083507910884978E-002
  0.158081616779771      -7.640092593995614E-002 -0.274780414237873     
  0.179917049022621       0.627100520171982       0.469017933481298     
   1.14529716364277       0.362409004253924       0.177312543064937     
 -0.281873649693091      -0.106690548955585       -1.71607191202742     
  0.254292114169666       0.163155212831825      -0.545216191263152     
 -0.962249509145683      -0.342383556580792      -8.886263967127548E-003
 -0.142945977277411      -0.647728594314244      -0.654505004702269     
 -8.379168367968504E-002  0.144518705179454      -0.514340382010100     
  0.933077354982370      -0.182494947315959      -0.323106032041332     
  7.038593965473143E-002 -0.347865611953713      -0.260859092344364     
  0.445657417919547        1.01311824784298       3.297202884809877E-004
 -0.410850352400648       1.269238030688359E-002 -0.109980403641505     
 -0.226881411233853       0.371092973876493      -0.189240294258485     
  0.144122437531327       0.565745235216922       0.112271123945869     
 -0.617374430475947      -0.580343378090949      -0.148554684116475     
  0.608394946317912      -0.419268464139673       0.404535390802912     
 -0.682318228706986       -1.07769844765730      -0.345347956569485     
 -0.543939829879421      -0.807827479145633       0.553603658474986     
  0.133714858485825       0.305936243137299       -1.19289799522705     
  0.576847396443488       8.290485790485730E-002  0.981157779731183     
 -1.950554119477224E-002 -0.449764508349691       0.469226260461161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.50009618891720        13.0884010853594       -18.7375508992408     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.56432781289284        6.95943731815590        5.51654592082021     
**************************************************
     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
--------------------------------------------------
  2.867510581832591E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99695631208121       9.147229487906454E-002  6.281229535113619E-002
  2.980712979962894E-002   8.02689613814656       3.460292964668940E-002
 -2.337022554496359E-002 -2.413369522114911E-002   7.83409386676417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48667970040754        2.25564631473316        1.91623254293379     
  0.540819871472160        1.99824081285365        1.69435286162216     
   4.75923656082113        6.28545682880666        1.85881361056176     
   4.25039902291748        1.74330492305007        5.75670133389604     
  0.555841023914083        6.02352005286108        1.93818856889999     
  0.374637962593268        1.77529886470478        5.69860585926632     
   4.12970576027562        5.79340111538118        5.82145470667885     
  0.485687189736845        5.72529954729452        5.78563015694039     
   6.35911674571505        4.01164693821651        3.87365658723292     
   2.45412876656282        3.98648991165012        3.74580437060118     
   6.52461582279819        7.98603202214480        3.91882889205168     
   2.54462771151577        7.95155664104742        3.69980443911676     
   6.45372494448168        3.88072754065494        7.75925232945507     
   2.44151936094903        3.88582551387708        7.76044711077053     
   6.48296047531664        7.96990386242815        7.77639181007159     
   2.46663019117127        7.99183684752239        7.76281158408136     
   6.63056042416436        3.49136373332439        1.82695884815088     
   5.97350175368031        1.90155312964569        4.00245797637392     
   4.50089473399108        4.32150967852433        3.43683945007529     
   1.84864229033191        4.07485727342721        1.83389938790453     
   2.64023621227308        2.07644276702132        3.52248398980672     
  0.239370178937134        3.72419845117498        4.21772049425529     
   6.17749965232171       0.189898019910246        1.83313582169741     
   6.79398400070790        5.99647859230433        3.54922934433017     
   4.42526168179927        7.59504338940824        4.18493334910237     
   2.80890244251493        7.73085997465051        1.79286901414889     
   2.16398620960653        5.91756300673689        3.92653822548430     
  0.502928533993101       0.159012264156742        3.41339464425131     
   6.02564779985739        4.35420846832032        5.86623855985236     
   6.11252977951797        1.95678849684449        7.30619863086612     
   4.18752199301422        4.34872316692685       0.507185624244497     
   2.70440409356693        3.72799841963359        5.78254176479221     
   2.68804753374242        2.00742257080580       0.158585736997844     
  0.544160036971040        3.55689057265607        7.38730828589176     
   7.02811994105725        7.91361314625830        5.71211401758494     
   6.93288928533122        5.88804511308800       0.227104297921197     
   4.57343535131104        7.65245771802492        7.43967654001678     
   2.18181723908305       0.182150482923186        5.68958250234724     
   2.13682147080994        5.89007082766114        7.40946672327447     
  0.395364906079222       3.831746581805623E-002  0.244413949247332     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.167120370861     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.602954437681003      -0.395062896042078      -0.163350511707182     
 -0.124848794362204      -0.435834447095230       0.893834893245362     
 -0.261134385389935      -0.744988332131291       0.244533146851716     
  0.559487906651536      -0.100579565362820      -0.186120233281786     
  0.126506774612961       0.811396077083756      -0.785673339837009     
 -0.224490751791645       0.223292241792371      -0.451981773497516     
  0.664288033548765       0.347012694628096      -0.109161042192167     
  -1.34937715709513       3.054480551423645E-002  4.109303745438624E-002
  0.472765196785829      -0.136375211320032       0.221627380567183     
 -0.575212279077824      -0.170940569979252      -9.807347744972147E-002
 -0.259921935779327       0.371131085714317       -1.30290843170101     
  -1.06305594959894       0.229671385919994       0.766809281186767     
 -7.831554965643256E-002  0.878831284478487      -0.737573781829863     
  -1.28462680906320       0.868792055350140       0.222848074601384     
  0.602223411372110      -0.135782744819788      -0.606078255005838     
 -0.269698848938970      -0.757686714806498      -0.513284483694095     
  4.748156489217152E-002  0.273060414367478      -7.543077626912563E-002
  0.189880411448490       9.310886342567368E-003  0.586908862613830     
 -0.175726538893713      -0.100933753057090       0.333004782246112     
  0.504145416150600      -0.261196670295082      -7.080338627549222E-002
  0.327810743015713      -0.302617645825428       0.102416665729357     
  0.291993708924593      -0.388915217991617      -0.140705776439123     
 -0.510537121421413       0.245530076230561       0.752930672063116     
 -0.499276337841584       0.563572339585137       0.222892639991413     
  0.115557431507171       0.271668030584349      -0.244210273496707     
  0.188756221951174      -6.885886331245111E-002  0.625875827322601     
  0.134927480466249      -0.626550670011801       0.627995311678661     
  0.520504430411265       0.320388399143272      -0.146960757520395     
 -6.928851071301406E-002 -8.282124702364048E-002  0.263127433518581     
  0.158171160089546       0.691729996971841       0.454684210123177     
  0.965088527802133      -0.385461392131020      -0.797240588170984     
  0.573313460718547      -3.085612213590227E-002 -6.590635302899979E-003
  0.265485236476251      -0.513255822672904      -0.206541038209877     
 -0.270577634237955      -0.274261752689032      -0.227688730860708     
 -0.236680000584910      -0.703959233160100       0.955618159750713     
 -0.968901427366144      -0.362937760600186      -5.853172478542607E-002
 -0.186559507086368      -6.376415990314284E-002 -0.265742657019623     
  0.350957845219596       0.218412444607376       0.283050736999987     
  0.416830079723858      -3.943692572599664E-002  0.140108078051845     
  0.285109132471983       0.788674517161445      -0.556206833572487     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.80750392594003       -23.5097719172361       -10.4738620742840     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.50465451412987       -1.35077481627928       -8.75417675921353     
**************************************************
     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
--------------------------------------------------
  2.924065408419541E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00139648466969       9.434035138908378E-002  7.111144215144152E-002
  2.977500270312675E-002   8.02094692273178       3.795425957606128E-002
 -2.338022520637734E-002 -2.414402155627037E-002   7.83744592196823     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.49452521109888        2.24568866232065        1.92199731766395     
  0.526954807440029        1.99129576745420        1.69462182120303     
   4.76362173464011        6.28615062155643        1.86327821773715     
   4.25249724892690        1.74491835328975        5.77045945419740     
  0.559709857172085        6.02309879367842        1.94432895700354     
  0.374228758757872        1.77203258410596        5.68908110903623     
   4.11721531329171        5.77624911211713        5.83525568809508     
  0.502980340633675        5.71923877879132        5.79092078298386     
   6.37982512215494        3.99679285154135        3.88155313226438     
   2.45027724895679        3.98104952882510        3.74604944949084     
   6.52147154571144        7.97101377958154        3.93504721165357     
   2.52922881715955        7.95238174626084        3.71384139021040     
   6.46239253321351        3.87017482959030        7.77149101232866     
   2.43458383045337        3.89366218079166        7.77328506783104     
   6.48331521571581        7.96987114635736        7.77256730025853     
   2.46403590088040        7.98415937276277        7.77183444293953     
   6.64815996461753        3.47849715033406        1.81116390013459     
   5.96223480763256        1.88499313144839        4.02188708888478     
   4.51451209373413        4.33491710223413        3.40725711383942     
   1.82468128076220        4.11863583154535        1.84452488827472     
   2.69508239639103        2.09558079885713        3.53626823179008     
  0.254002240594685        3.69151278242108        4.24259944125627     
   6.12822680706543       0.159998450447543        1.84857495634934     
   6.80484710970497        6.00821631368235        3.55983424263448     
   4.43107500969898        7.60321782399079        4.18923953918473     
   2.84204761514474        7.70549384346462        1.77208244264677     
   2.15624030175625        5.92201230808904        3.96131715570859     
  0.521035802935457       0.220512888555789        3.38610254006596     
   6.06168054058530        4.31222038034995        5.92082251245825     
   6.13522527463874        1.92983893002040        7.30974494781307     
   4.16463973175963        4.36563118675596       0.526560652340096     
   2.71765589931323        3.72923511956370        5.78633250825369     
   2.66722272609123        2.01426927116429       0.188359172530192     
  0.544338208569508        3.55264519925200        7.38381731447396     
   7.05643803488672        7.90224616640666        5.73704031104098     
   6.88060520593422        5.89944631477360       0.223035152583794     
   4.54340585468457        7.66148469007007        7.42042924928739     
   2.22592098304546       0.128753407532646        5.69744843524002     
   2.16855528757768        5.85528396594759        7.45250765403288     
  0.407785855895232       3.812948460620757E-002  0.251011433047705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -329.122169023532     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.607125662429334      -0.368374975085966      -0.186859494747318     
  7.424802725144086E-002 -0.279570214744208       0.730931136568327     
 -0.301583311949660      -0.949796285121646       0.211031077162445     
  0.616195333153333      -0.204005722158077      -0.222773185632851     
 -0.101134433920635       0.998169638442765      -0.956455496658597     
 -0.177945591432662       0.122425009608773      -0.240569159134448     
  0.988788398278037       0.482490425424185      -0.123825722733724     
  -1.46515346347659      -3.595088796059135E-002  0.252528343459624     
  0.170435718576598       1.178375470596326E-003  0.266155097403940     
 -0.382126787634387       6.441777011382856E-002 -5.532130327857847E-002
 -0.388680861673630       0.426460702700629       -1.17333868523196     
 -0.476026671924020       0.128759445815147       0.508912446996286     
 -8.808328496659458E-002  0.921849969571596      -0.790561842324770     
  -1.24179143916671       0.710200737811227       0.302151600475649     
  0.414890965783327      -0.332144937846456      -0.455355376761870     
 -0.120968402658553      -0.790090938993790      -0.530318493328566     
 -1.927494796236812E-002  0.272367587169582       0.122177289981306     
  0.326933833937036       0.128108784299046       0.495259123821538     
 -0.131038344616072      -0.237086115603169       0.645354507788989     
  0.585141998667928      -0.673809064920474      -6.395145645051205E-002
  0.104285909571285      -0.478127951359859       9.200632604985423E-002
  0.291448217520077      -0.232617616261768      -0.320332153631094     
 -8.546691925604495E-002  0.594616093292709       0.584449919613227     
 -0.332642312143629       0.340347338811571       0.386737723013160     
 -9.982720402942176E-002  0.167604237502819      -0.204140554747858     
 -0.146433997860973       0.122627646024853        1.00220864897038     
  5.925840084131324E-002 -0.727309400315597       0.455037569380984     
  0.454926161656456       8.737407289625251E-002  6.091672519803152E-002
 -0.356986846822133       0.109112490157927      -0.174980706209014     
  0.139476921504193       0.709561908334089       0.503703515969705     
   1.09724257253640      -0.678905981434648      -0.891770922546197     
  0.499134081752884      -4.938361553894966E-002  9.289577526801603E-002
  0.331742880762757      -0.355240444718416      -0.275554837392142     
 -0.260449809074488      -0.169639988614796      -0.232036948044101     
 -0.204812622108286      -0.731890699346297       0.629008457688214     
 -0.603981250207932      -0.284218468908548       9.952900652457961E-002
 -4.522894472851572E-002  3.432336618351219E-002 -0.207666351242931     
 -8.722106348626661E-002  0.465798391075581       0.369441777693170     
  3.476545076607623E-002  7.214096142539658E-002 -0.144586026681636     
  0.332697957501101       0.640925350410683      -0.563294293506768     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.12134181461878       -19.8629839327006       -9.22734273745909     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.12273499670001       -1.42490745441828       -10.4075104883009     
**************************************************
     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
--------------------------------------------------
  2.924065408419541E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00547420238975       9.799789368381705E-002  7.799176470299114E-002
  2.973999806691374E-002   8.01443654061271       4.157025959197405E-002
 -2.339011896086626E-002 -2.415423852465005E-002   7.84076247538418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.50297460877203        2.23522071711506        1.92707828391767     
  0.513428771361510        1.98335519012195        1.69596227055670     
   4.76886080943742        6.28560320711211        1.86735067550980     
   4.25489117499997        1.74622942947076        5.78274837230963     
  0.562977162364114        6.02459513453078        1.94934044007955     
  0.373174265360172        1.76811094238115        5.67862034006909     
   4.10544069041364        5.75960366450084        5.84787569055543     
  0.517408970160994        5.71217890654116        5.79661438360197     
   6.40016375258817        3.98322953378001        3.89042342733114     
   2.44373435329863        3.97462225925107        3.74441960691389     
   6.51688292047524        7.95727718259644        3.94417824024022     
   2.51082370007769        7.95306171472416        3.72949294119222     
   6.47009413510338        3.86380897562243        7.77949901066329     
   2.42220296166481        3.90497424125461        7.78732069212554     
   6.48473575678044        7.97070411546070        7.76489295837933     
   2.46170241984119        7.97213022972863        7.77906049465867     
   6.66586773613247        3.47156753013822        1.79571985602447     
   5.95524450687576        1.87292201395489        4.04606889769848     
   4.52728388956141        4.34516110863526        3.38523415018100     
   1.80520714063541        4.15209112439557        1.85491977810451     
   2.75014778077634        2.10587780082928        3.55033497490474     
  0.267828644723421        3.65353970680355        4.26222922392934     
   6.07468364801280       0.140191993004767        1.86438511768109     
   6.81100860596635        6.02532110411464        3.57411104400366     
   4.43568232053894        7.61384359906703        4.18747045977728     
   2.87274227104553        7.68060804357130        1.76225087497588     
   2.15179677281720        5.91697747764024        3.99913181493998     
  0.544372755144498       0.285078077464687        3.36182942763115     
   6.09123126561440        4.27577921419076        5.96926091040454     
   6.15697902472042        1.90934596150538        7.31911016964647     
   4.15825929876589        4.37392386303972       0.534919770580507     
   2.73776147548637        3.73115956049731        5.78863575472422     
   2.65214591337420        2.01991867284624       0.212237285395732     
  0.541297588867879        3.54548370552864        7.37940115919798     
   7.08332403529094        7.88334438617758        5.77250121962268     
   6.81540109645223        5.90957709037578       0.220572044363353     
   4.51119042975704        7.66684593376913        7.40214195206114     
   2.27024367468335       8.223867163519041E-002   5.71130862147378     
   2.20021022218863        5.82199881698691        7.49365122133951     
  0.427280756407922       4.716049822660262E-002  0.249488203273592     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.942349998360     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.572384415727138      -0.317895715883486      -0.236515160724903     
  0.271623805028210      -6.968542079009579E-002  0.482755095415177     
 -0.413978844768661       -1.23257678057985       0.153787081466191     
  0.621027062844051      -0.270220779979250      -0.235744647110289     
 -0.284778416631294        1.13508570772159       -1.06517450499267     
 -0.167598361350217       1.243687092001366E-002  1.080416543518195E-002
   1.25816306529457       0.634311053947781      -0.126281630299320     
  -1.56039262280761      -0.103554159446959       0.419690866462665     
 -0.141854478669820       9.536576489567834E-002  0.253003540754587     
 -0.147135332294861       0.167288059990118       4.664471165026565E-002
 -0.522162157438749       0.517316126720254      -0.844592365880387     
  0.169848209553750       5.222396096573718E-002  0.340025162835534     
 -0.131508286054544       0.905175832234647      -0.673445795641532     
 -0.909232101308989       0.350999060893971       0.367988232364354     
  0.209970134344446      -0.512059066589626      -0.270958133418202     
  7.777550906692894E-002 -0.736970847628029      -0.446797180622352     
 -9.665535969619872E-002  0.292985681744502       0.387195087039314     
  0.495944975812485       0.201585005900599       0.383640587043448     
 -9.206722799153313E-002 -0.366668712114280       0.898202415592485     
  0.641170898174952      -0.960107251041006      -3.689174244056559E-002
 -0.133420441242713      -0.550817510995266       0.107190922194564     
  0.302444970045524       1.132111928649235E-003 -0.486394279984078     
  0.437992125315468       0.973729673997579       0.368645115218120     
 -0.106775947579147       0.107493586706790       0.467874634560487     
 -0.266418875661949       6.333118820972272E-002 -0.128613048286408     
 -0.523486953126359       0.299359163152497        1.10744545801253     
 -6.162209409285639E-002 -0.714077452001634       0.230312398385158     
  0.258950188285584      -0.246282410699534       0.315176881721602     
 -0.538174437009907       0.264688642652477      -0.714061301970642     
  0.121949031371613       0.652323844023525       0.519743523245130     
   1.07069109667766      -0.941036317217943      -0.969516970061124     
  0.343589951054661      -7.171616252637723E-002  0.162590500804226     
  0.370515307018595      -0.219394407978352      -0.309822838426896     
 -0.274671411062409      -2.253635616473396E-004 -0.231815886336978     
 -0.198870497264003      -0.714212635749825       0.148601030658900     
 -0.168754454962334      -0.126763130725681       0.224570618347388     
  2.667726582104686E-002  0.130635089072492      -0.111888459173495     
 -0.498747364232617       0.628585374617438       0.386169004715217     
 -0.388826858181208       0.292281909388961      -0.396594863604998     
  0.378229418105496       0.397532459353219      -0.505010975880912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.420082465964782       -13.5580794524617       -5.66023497854213     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.219988313482435       -2.00664930695227       -11.2976699304814     
**************************************************
     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
--------------------------------------------------
  2.924065408419541E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00974007111565       0.100929346384918       8.367847876803898E-002
  2.970161983192119E-002   8.00679458603692       4.490261859266258E-002
 -2.340533087371405E-002 -2.416994738752513E-002   7.84586176520112     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.51212376576280        2.22390709691595        1.93089463591435     
  0.500693808554761        1.97557235081893        1.69868379786621     
   4.77430096038177        6.28231604923201        1.87136361545179     
   4.25727591876580        1.74491962099074        5.79613822692950     
  0.565639760155812        6.02630557593726        1.95259149137065     
  0.371642962118594        1.76332666869991        5.66911465301461     
   4.09605236595993        5.74214353434728        5.86081317917739     
  0.529387407309422        5.70416600635103        5.80405866557148     
   6.41969231086396        3.96855191237273        3.90189375963544     
   2.43689003785920        3.96825586917628        3.74574231488034     
   6.51011425838510        7.94411099786051        3.94809376114928     
   2.49486500781189        7.95092790284392        3.74739665835022     
   6.47771574144077        3.86125685180362        7.78452204283679     
   2.40764560003999        3.91688210709812        7.80453395301888     
   6.48433892717908        7.96831546254709        7.75538419042775     
   2.45910350787553        7.95782551425234        7.78595227145201     
   6.67909967368500        3.46795654257797        1.78335379813070     
   5.95280966448673        1.86683254632427        4.07400735303574     
   4.54379537736491        4.34853094636467        3.37564354354165     
   1.79587673514062        4.16993774589976        1.86758216979193     
   2.80376156233490        2.10596475543451        3.56628941597501     
  0.280964590342935        3.61384360722650        4.27826918661039     
   6.02739686372512       0.136223443145579        1.87786978528015     
   6.81572124914436        6.04500184640561        3.59454529520560     
   4.43718100072389        7.62215100608998        4.18542818082025     
   2.89740636520785        7.66028187060313        1.76891681346183     
   2.14613585997623        5.90414528167996        4.04162526261013     
  0.569083725635276       0.343632009093239        3.34502604079822     
   6.11337586456252        4.24196190226356        6.00806075751979     
   6.18061159800623        1.89455519478379        7.33512593293755     
   4.16659811042517        4.36819845759071       0.533184424215125     
   2.76465159840905        3.73170050216334        5.78801161527179     
   2.64272698481886        2.02149834062787       0.229891546244104     
  0.534161605185667        3.53861994427238        7.37339005923971     
   7.11188772602374        7.84943039916348        5.81188952550094     
   6.74555067287902        5.91660291607103       0.218861533756415     
   4.48009995633381        7.67176562175944        7.38703618391815     
   2.30388789537290       4.730750594637390E-002   5.73437752643436     
   2.22502432479108        5.79196645035185        7.53103592381186     
  0.455193132129896       6.050232023960241E-002  0.243297000999669     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.688663156820     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.491461276347044      -0.250768312019676      -0.278259203772848     
  0.450919283055988       0.155284219871150       0.163336582463680     
 -0.559331219467394       -1.53014251317933       0.117368079672989     
  0.579540624233453      -0.275380695874210      -0.240001475755468     
 -0.381010421598142        1.18864545986642       -1.08643606037454     
 -0.170239839936484      -0.131157399992862       0.283015959321912     
   1.49234788500958       0.771434801206000      -0.125654402115720     
  -1.64930523746994      -0.152361002907120       0.526756135196675     
 -0.428119117304289       0.154855467657214       0.197115435749164     
  0.110557847016196       7.919816736105630E-002  0.171246514109870     
 -0.613244483869496       0.661147817622375      -0.446717442377325     
  0.730026504546604       3.544985163705235E-002  0.226421267304423     
 -0.183582319639876       0.825714095412266      -0.399893433012902     
 -0.439957052253839      -0.189050025514031       0.428164154916851     
  6.863948527644385E-002 -0.610571968096105      -7.970270814826967E-002
  0.287502225745731      -0.635674946719531      -0.239898491910387     
 -0.129471397205193       0.350619715447514       0.547346618841488     
  0.668297508257034       0.211792524519966       0.276977055688468     
 -0.108548642088398      -0.407510545447021        1.03252875030537     
  0.615401351930169       -1.04678166059127      -1.821610910331138E-002
 -0.376172056502818      -0.488080910929706       0.148535086714522     
  0.334470960703909       0.256263372838881      -0.636643596894026     
  0.908733429755246        1.23802227557986       0.155951709565322     
  0.122463663808639      -0.165433901365458       0.410911137310588     
 -0.352049731381262      -4.548454538694070E-002 -2.995298812670044E-002
 -0.842374378859729       0.396875238913468       0.997656559788755     
 -0.150223840609725      -0.633338977258691      -4.222994215146358E-002
  1.267348879971549E-002 -0.628171838685856       0.594024906470201     
 -0.635528576880410       0.388845494506056       -1.16434941126861     
  0.109773970746775       0.472932055141959       0.489366967496106     
  0.979275284396014       -1.08725415375123       -1.02770144842344     
  0.135201776488914      -9.503072278591278E-002  0.227577078659872     
  0.369392830575013      -5.031309474837926E-002 -0.321622949830366     
 -0.322884890819329       0.179007714537087      -0.188740477238465     
 -0.238317965753153      -0.592693404022532      -0.309665910006328     
  0.248841552053243       0.103536372504524       0.302738898875874     
 -2.511910971160615E-002  0.164241948177265       1.079163813534072E-002
 -0.817869181928266       0.698925971018817       0.243975715178624     
 -0.722530945735287       0.573262560566858      -0.553887253436274     
  0.425165351830338       0.127081071452412      -0.377977491038899     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.19681589967881       -6.92707164285809       -1.65730781669091     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.627863847351605       -2.52802413244248       -11.1864071443094     
**************************************************
     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
--------------------------------------------------
  2.924065408419541E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01403108644494       0.103187227314671       8.795294811604325E-002
  2.966952277882881E-002   7.99987744769951       4.703014465701337E-002
 -2.341981840503368E-002 -2.418490820443131E-002   7.85071823010945     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52185607921814        2.21242851032213        1.93219514321543     
  0.490124406842855        1.96765855524390        1.70215010789253     
   4.77842479660698        6.27564135603310        1.87435305977355     
   4.26233720218656        1.74256322972563        5.80941316467448     
  0.567402777000795        6.02974839085351        1.95275957128976     
  0.369044002835877        1.75827351707135        5.65991151117474     
   4.08858417005763        5.72630642947264        5.87281643760020     
  0.538821327367350        5.69592049675110        5.81022202362356     
   6.43712761294148        3.95296477634139        3.91174864422259     
   2.43209127473164        3.96175987529919        3.74683092833579     
   6.50043066044832        7.93550576683112        3.94564564354176     
   2.48306119793588        7.94875047272385        3.76515739420565     
   6.48406390993198        3.86178946241377        7.78737686276296     
   2.39129289760908        3.92688970941940        7.82268542415330     
   6.48427516105904        7.96304872047560        7.74242981929317     
   2.45702987427106        7.94101530806885        7.78956658057039     
   6.68901806262680        3.47038462073721        1.77867708440924     
   5.95851109832417        1.86160969895286        4.10055940671967     
   4.56330373403051        4.34703250870577        3.37934980235999     
   1.79265151948498        4.17080945933492        1.88162340387538     
   2.85146160031329        2.09820835704057        3.58028177298390     
  0.296425702029734        3.57675171884389        4.28522259976942     
   5.99294458572514       0.147447851617179        1.88604718545127     
   6.81827385770163        6.06418660862953        3.62077856577398     
   4.43436895936589        7.62695628483499        4.18230723295946     
   2.91177994081440        7.64593781226306        1.78756770504269     
   2.13668814898042        5.88426480739173        4.08536096926954     
  0.590489246595303       0.392135779343142        3.33704821766561     
   6.12456732781062        4.21065637481612        6.02406390641004     
   6.20418107944147        1.88688696733501        7.35317535286676     
   4.18744151455697        4.34408552442546       0.518765334474545     
   2.79139548940070        3.73364251143832        5.78355324923418     
   2.63983028968979        2.02071726056597       0.241325226075802     
  0.524457168023291        3.53771836865686        7.36176967145282     
   7.13555558570636        7.80752692492565        5.84556593386441     
   6.67917604626590        5.92462814690071       0.216601780436660     
   4.44801491368343        7.67835901027406        7.36845114632845     
   2.32217191317128       2.234275880883187E-002   5.76228880713625     
   2.23741013265000        5.76982502794804        7.55680511474675     
  0.488995741423425       7.654366151487901E-002  0.232875047363421     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.501828024055     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.366893965095869      -0.189800148823891      -0.315938851882592     
  0.597206565709819       0.343265040723988      -0.174205258385620     
 -0.682077872117629       -1.70779931834392       9.880515584214854E-002
  0.484520180100851      -0.222733372294113      -0.231354529883674     
 -0.389681816116550        1.14238900287228       -1.01750733787414     
 -0.172523016929801      -0.295478412686484       0.549349842465302     
   1.68832643253666       0.870373921851601      -0.145783796961545     
  -1.74523611751478      -0.184823996575737       0.582335124634320     
 -0.613913726987120       0.208965901473359       0.166405612672200     
  0.333955705571181      -0.127399479508541       0.347989098913194     
 -0.655487217797049       0.796129209355494      -5.630845725254918E-002
   1.16104530625792       3.227971304050208E-002  0.168295323074074     
 -0.279918532363453       0.743168419822104      -0.209944088912737     
  7.228678628870186E-002 -0.807509392764897       0.424780634892464     
 -4.728075025612093E-002 -0.627633856587601       0.107604229773693     
  0.482438512136401      -0.456412673040273      -2.156649303424338E-003
 -0.134310926308425       0.428703396929708       0.599025223242456     
  0.792562405723853       0.180966234196453       0.180937896481758     
 -0.136383087912641      -0.380389624454738        1.02773447077726     
  0.533336444954258      -0.925302078207682       1.871372584988531E-002
 -0.592353591426790      -0.339376117946338       0.197905443327364     
  0.280542479820467       0.487322680717309      -0.771342187493499     
   1.21815708436337        1.27039121311158      -6.505532281807762E-002
  0.333459102956416      -0.410497428072860       0.203310346357606     
 -0.402927296416534      -0.139318218004747       5.244360402914144E-002
  -1.03902008449687       0.392656159702105       0.808160323181293     
 -0.156781819205574      -0.483432224071814      -0.368282829295461     
 -0.181311217802389      -0.988601279034160       0.837192812416834     
 -0.635423301335548       0.457173607551581       -1.34346997867553     
  0.104278111730301       0.259381721727548       0.428549724435547     
  0.846722960890800       -1.03839963790721       -1.00848122721577     
 -6.935844733482047E-002 -0.154628662003414       0.211018805628015     
  0.322740114569044       6.612196708666918E-002 -0.318084733994387     
 -0.382644670910298       0.302054761733303      -0.100495899932902     
 -0.306193195079326      -0.372172462664101      -0.604131313880128     
  0.595053444706288       0.268315915325389       0.335720268450392     
 -5.911961372206438E-002  0.141780026133768       0.198756737645812     
  -1.04623761412140       0.731284796593616      -6.943079890363099E-002
 -0.885161545316773       0.866960905301093      -0.554575548136953     
  0.390783003221598      -0.120774861738448      -0.202606012958097     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.69431952589922       -1.13014271108024       0.615894735661912     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.47206129608351       -3.18148794794226       -10.9753904880179     
**************************************************
     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
--------------------------------------------------
  2.924065408419541E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99944565497020       3.993423887272324E-002  8.061734935683622E-002
  2.919394348926544E-002   7.85621908636565       2.693266598945348E-002
 -2.385196176510945E-002 -2.463116902974294E-002   7.99557997503641     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83863722099643       0.883659189538172        2.55748091897194     
   1.92969332070979       0.539148476727490        2.60679707386858     
   5.94065566293561        4.57889475630994        2.72705818764390     
   5.47402782400447       0.436835192498828        6.55735105517863     
   1.67152734418759        4.58870211575588        2.53871937275589     
   1.47914917679895       0.395582748950575        6.59279573224575     
   5.53772216527542        4.40008645902829        6.57795746973614     
   1.66221882991558        4.25813471677050        6.43263524227907     
   7.67034186547092        2.52735749664883        4.62900978036773     
   3.63676927011967        2.50577923160545        4.44781138698949     
   7.57147192338415        6.45933345813856        4.65193649074776     
   3.67599923976123        6.30563110911642        4.46534316489893     
   7.69707960530782        2.60357317505387       0.559883582720166     
   3.71566720437483        2.58879344882588       0.525159608822283     
   7.68197344389463        6.52149037316676       0.570039100647387     
   3.72426142538323        6.42497046344068       0.603187609394912     
   7.92356809577808        2.10759897370709        2.71953120367194     
   7.26783110374309       0.587392840742894        5.04870501018287     
   5.66986070008984        2.83273312308378        4.25888166490460     
   3.01902186818111        2.67632100796394        2.60297498295316     
   3.87459300544069       0.620303347169813        4.14049862073328     
   1.70399297659259        2.24762912684705        4.90390760220363     
   7.26772906631295        6.73288261445894        2.68999938953856     
   7.94258797719618        4.43036958327047        4.27554983608862     
   5.50915839440660        6.16927984276608        4.80826308819675     
   3.94069885481620        6.00571982179287        2.57177540569432     
   3.37901206180110        4.44210554597630        4.81354686215818     
   1.58838170576159        6.65663408486163        4.22046549279406     
   7.36696498973803        2.91420280177508        6.46491458720898     
   7.31317110297338       0.580620111886524       0.253400557177087     
   5.73113159070093        2.93568113326364        1.05954953583894     
   4.02302882701478        2.30804469008310        6.22551429200603     
   3.90722388641849       0.535110364734913       0.871545141356619     
   1.73032105581568        2.20435573595142       8.612008730951982E-002
   7.87684433974167        6.08915885554075        6.67370198547969     
   7.98305568764384        4.48472823260505       0.968161545907026     
   5.62996025533738        6.22594564613843       0.227173694850361     
   3.42717496201996        6.68012893237491        6.50632069979376     
   3.45740721669959        4.52415313852292       9.424399763815822E-002
   1.78754245840300        6.73716549029424       0.674469948504470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.502437819967     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.212430786281728E-002  -1.06299435884165       3.232685152240669E-002
 -0.706170819006907       0.283546492248556      -0.694459987806525     
 -0.172788084689907        1.09272345655290      -0.847091054812717     
 -0.126031135876899      -0.632371770478705      -0.111090692566854     
  0.258152362207906       0.186882592695155      -9.726305991131148E-002
  0.126230144091883      -0.489878762513101      -0.496632038776848     
 -0.262052810516793       0.593450780728773      -8.910931739054144E-002
 -0.576548493414824       0.355154700428236       0.528060639314651     
  0.105692013641792      -0.729554804326672      -0.176203091896501     
 -0.384340731090449       0.208367265192410       0.141753243020109     
  0.388966313783987       0.262894899745396       0.103944147416754     
 -0.779462402290941        1.50861416435943        1.07026677034304     
  0.227860587099478      -0.678716735238982       0.117366679438397     
 -0.501519876578974      -0.525122079269481       0.416924039890882     
 -0.356111725683390      -0.811070542104088       0.777852662739429     
  0.122126884759216       0.127089945538924       -1.05283547727225     
  0.206185526984075       0.119497928640810       3.577725850112763E-002
  0.368171194500157       0.259644254147032      -0.262252362021765     
  -1.05802001899803      -0.278025225582189      -0.558973912344517     
   1.02928864416627       0.397304535181135       8.253469268019406E-002
  0.337426281398730       4.684902216288393E-002 -0.171720896915721     
  0.213446117974149      -0.236962971781111       8.784422038321048E-002
  0.383999372783336      -6.110989924338064E-002 -0.625652649459656     
 -9.802427412662585E-003  0.175294816363506      -7.135246104255510E-002
  0.893122662557886      -0.293997661812607       0.547912806566763     
 -0.676067302736829       0.108528460087241      -0.426322761932279     
 -6.511399477223022E-002  -1.19613308995936      -0.336192210816334     
   1.23213689955187      -0.204489622651121       8.001746129096604E-002
  0.274930610620923       1.636980235622807E-002  0.724862310469620     
  0.127831493573278       0.989942240079690      -1.789126230773355E-002
 -0.542910100176482      -0.814331748845422      -0.973723316342555     
  0.333764362858103      -0.132208707666035        1.85316827293604     
  0.575745614064579       0.340952964411758      -6.943482395884108E-002
 -0.557926900546828       0.670728186703182       0.194778726278069     
  0.171025267985216       0.295459811534289      -0.981051005636782     
  8.052048461489360E-002  0.215427446220567       9.719041682003315E-002
 -0.746791354738863      -0.129099108328725       0.138598236755789     
  4.349544065580697E-003  0.504863633740395      -0.390239946477400     
 -2.195943673492478E-002 -0.392592211711301       0.439351320518144     
  0.143435066993845      -2.839312918470739E-002  0.967810475437597     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1891469218718       -2.07972985424149       -12.1800813684486     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.52748762420339       -6.57227161226769       -4.30442244090606     
**************************************************
     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
--------------------------------------------------
  2.864535541614372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05183393953302      -0.175646982319069      -5.856474948172855E-002
  2.939690729706898E-002   7.93236165205042       5.410933013662285E-002
 -2.371116770830766E-002 -2.448577544465887E-002   7.94838343171191     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80124719874211      -1.768935136403158E-002   2.22092457049948     
   1.84950202543108       1.864968872857012E-002   2.33942210734182     
   5.99898682294642        3.81143091963182        2.43808799154363     
   5.70080867980388        7.66299109139726        6.35262483413860     
   1.81245849178782        4.08429839643655        2.41071678253070     
   1.73709842194116        7.79773043064195        6.39627071159172     
   5.62997627756185        3.76594076443385        6.34843796684848     
   1.81842417185834        3.87707140588468        6.44815038804821     
   7.75093416766111        1.74741416622554        4.40304977660826     
   3.75087553180303        1.84022516745587        4.36764441680017     
   7.78506956995897        5.87712062521039        4.39833216786944     
   3.73028278895619        5.94223225952810        4.28576821963312     
   7.79383394374386        1.85790698682551       0.379444329026523     
   3.69728233280390        1.97296650725875       0.475473991073777     
   7.77021177314751        5.83295485718956       0.364441161690904     
   3.80463249988070        5.93508875889579       0.522509208368099     
   7.93771605060141        1.36837556574797        2.23963909951024     
   7.56908027799299        7.70727699813301        5.01210656179387     
   5.76321477346706        2.08933660369357        4.23294283555850     
   3.45224456625821        2.20343755716159        2.53482017906428     
   3.75211932426593      -3.312575791102846E-002   4.03527235855142     
   1.67039822386411        1.67574517791035        4.65919870090690     
   7.50849959221611        6.12384461353167        2.44847955040790     
   7.98981140936910        3.68492407803906        4.05788539018771     
   5.60960893735667        5.64257503356169        4.74978070560804     
   4.12033490722274        5.43828828216875        2.40314368214695     
   3.43136441296930        3.89540839058937        4.82045408948655     
   1.77222743495351        6.13649939677384        4.15979669853890     
   7.70603654154317        2.38404771481606        6.52999991545940     
   7.55701077835638      -0.162086480225608       9.596011857631913E-002
   5.72775620835406        2.07442690720869       0.707205533284537     
   3.99205193406713        1.53025521477231        6.12385012937233     
   3.94375655129939      -1.408447909170235E-002  0.859814401838953     
   1.78994292607189        1.69792044756619       0.313255053505294     
   8.02949812535185        5.46036088755429        6.39612463348200     
   7.92420849316512        3.76870952855838       0.889457406574395     
   5.77430244256208        5.82949213782323       6.507859762347093E-002
   3.57434928049496        6.12468115389261        6.43967897433958     
   3.54764912328484        3.89779437918481       0.236308874955735     
   1.80133864183829        6.21661943629289       0.740760743744205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.089012040720     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.692025828982123       1.329498140006161E-003  0.297997803866949     
 -0.555869592050463       0.881155551728763       0.175595586239555     
 -0.120754673183268       0.242968621996622       0.121574131588141     
 -0.411554626532388      -0.292486294299982       0.566747829291738     
  7.216294328669093E-002 -0.483236624521781       0.623670464621695     
 -0.183429894213919       0.215798173350577       0.145969308376188     
  0.170749247070314       0.384255052715137       1.828007953237087E-002
  -1.11823237149428      -2.805370301863185E-002 -0.402773062570304     
  0.734429127373930       0.521367596585835       0.228448901409036     
 -0.819307349389873        1.20545847478789      -0.773467967794523     
 -0.189515607373892       -1.43915745981833       0.158036763059539     
  0.148447997697878      -0.895396375467108        1.73551878290279     
  0.161067299466111      -0.524839571838828       0.426064265519883     
  0.823893604066663      -0.584273016464714       0.330151175107087     
  0.209020577679005      -0.314686640765067       0.579255241146808     
  0.172291876015582      -0.479782973957740       -1.12176891643700     
 -0.255443932996313       4.057574147167414E-003  0.776671296073936     
  0.343238303064330        1.82533062191360      -0.811365283558919     
   1.00304164640691      -0.139496043084961      -0.401546589616278     
 -0.173912804722794       0.393280125439687      -5.684505872913465E-002
  0.900955720249124       -1.10606352992791      -0.618402750988174     
 -0.976795181137469      -0.194133078137101       0.268035746982745     
 -0.171957710875311      -0.187434118220526      -0.137470879505217     
 -3.287451828370431E-002  5.656857930187081E-002 -0.471706365007618     
  6.740100673134285E-002  1.654525135731831E-002 -0.317370751973512     
 -0.323439424100440       0.373312920582312      -0.170366714740389     
  0.540579773041806      -2.928840860494372E-002 -0.542344908763273     
  0.838567774499665      -0.182290981266488      -0.412880214806859     
 -0.608645505279017      -0.368714796633848      -0.410846492708341     
 -0.151454668380323       0.978829692647116      -0.691129939156732     
 -0.275911285731283       0.105563925087680      -0.346075767781509     
  0.164519807449598      -3.288211520686317E-002   2.39145878474300     
 -0.215725020334693       3.939741418124450E-002 -0.586173237982058     
 -9.268733830575676E-002  0.150906051333411      -0.739730476772572     
  0.434246997149227       7.913015788028723E-003 -0.195657228357298     
  0.322836818740515       0.566585640205756       4.931559020826481E-002
 -0.623203589322770      -0.703849666311469       0.268689648491970     
 -0.687336731176022       0.642445210081128       0.520503760134345     
 -5.037486629218203E-002  5.999365738863029E-002 -0.534997770326449     
  0.263092666111031      -0.640868556709952       4.105896628393042E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.8433051492953       -40.0968426937008       -16.9412362689560     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.1263477728197        6.15934722097110        1.09090332407262     
**************************************************
     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
--------------------------------------------------
  2.864535541614372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02657073154521      -0.179660609021560       2.290144195669166E-002
  2.914232701775255E-002   7.86719632217990       5.806674506362087E-002
 -2.354416272638249E-002 -2.431331466432518E-002   7.89240054433733     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.86524820995005      -0.136836743119401        2.24134994169340     
   1.85394484022839       9.244038576163366E-002   2.29207208023079     
   5.96129527854609        3.71223306920851        2.48879258765955     
   5.64931435534948        7.61889832553291        6.46715361783399     
   1.71137909993797        3.98461144476542        2.43991208443125     
   1.76014008365669        7.76774521800029        6.39361467425750     
   5.66783212146819        3.68577902404746        6.37674565931428     
   1.79933001125940        3.77326018101726        6.36279987491245     
   7.63746301500021        1.76994631598458        4.36123276683453     
   3.55311046083188        1.88433009717998        4.34704476366624     
   7.75460107966051        5.76799135849864        4.47942436929632     
   3.78548298607597        5.77265402671496        4.44553234207193     
   7.79326776078717        1.79882726199833       0.493495247881981     
   3.74597916962244        1.88836273171447       0.536447483665172     
   7.79162739662181        5.69607996120762       0.526091208584015     
   3.76890192201625        5.78241353063282       0.493915773083857     
   7.92516056498149        1.31035436001289        2.50229134246310     
   7.46893205197941      -4.507105934631381E-002   4.70669031774839     
   5.68513079952272        1.97028113998432        4.15123214374947     
   3.30998073597488        2.26940559853613        2.35922330259097     
   4.13515897893821        7.74895656325886        3.85486539731212     
   1.60965162043208        1.65031966806726        4.52855238982856     
   7.58759760975859        6.07511503326890        2.33569484720709     
   7.82065880611573        3.70257409602860        3.93963172131366     
   5.94727044049148        5.53025453705861        4.75251363698956     
   4.03532544646498        5.38676937492523        2.38768160485494     
   3.68566863466103        3.83197755828589        4.72536790640869     
   1.73342892572391        6.17139315747607        4.20089643761346     
   7.46355441025827        2.22084148870347        6.42826593649183     
   7.48477263332984      -4.591270288343485E-002   7.86088168627654     
   5.65934687236174        1.99022650348465       0.767963332154203     
   3.83308329357499        1.51350936361345        6.61303750919273     
   3.82695040812134      -4.804106438705874E-002  0.726108947808793     
   1.66313950946751        1.77191935010336       0.136353987881330     
  0.149573134516111        5.57663277498019        6.47947370023209     
   7.88858652736692        3.62352575949467       0.930436887152000     
   5.76445755803158        5.57937235396360       0.280271926177056     
   3.50087245708888        6.30604613683895        6.49989950776170     
   3.54408197771537        3.83063725146416        7.91683152301023     
   1.80835513109182        5.88926393978925       0.795700803390086     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.084585255812     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.653338861564986       1.660651090005471E-002  0.876601036765330     
  0.177780217989087       -1.07726604302453       0.882386950941098     
  -1.37486691904032       0.877653942578289      -0.246224346527510     
  0.160740425254438       0.532962581013003      -0.712277941293876     
  0.657578372661191       0.784107626732491      -0.112476758611962     
  -1.17166417915376       0.217322764705235      -6.029289538150843E-002
 -0.170430173424909       9.872040686835426E-002  0.191832932338415     
 -0.725078318609188      -1.010816075813323E-002  0.230452511308001     
  0.340641612349283      -0.342931229634836       0.999321141007880     
   1.90319265166677      -0.797651379470366      -5.886050704693649E-002
   1.35606006747691       0.327404627897496      -0.109006854029946     
  0.303419610925049       0.957964824283509       -1.24576956634677     
 -0.821104001025436      -0.378970475077255      -0.882583955535350     
 -0.673323490133900       0.475924753491387      -0.553038234236301     
  0.491618796871189       5.880232559170913E-002  -1.27081291592951     
  0.100886073622738      -0.136313337111361       0.743145620370692     
 -0.170352842306994       0.483552833131657       -1.43807938952014     
 -0.419467596904689      -0.737792057017917       0.522624160322062     
  0.774550611694375       0.417972248864002       0.174173134052583     
 -7.825986172563724E-002 -0.305877642430690      -0.633564336065760     
  -1.04498943877841      -0.322072403296320        1.01254696358233     
 -0.206073627407279       0.505824790662426       0.595710407354574     
 -7.767312329454105E-002 -0.248829485516212       0.969346610589071     
  0.773285556668743      -0.341608931358603       0.580130299558379     
 -0.891762200525371      -5.185502947790345E-003  0.381294389104381     
 -7.450268912588838E-002 -9.912901429990234E-002  0.128691798134214     
 -0.738591385183945       0.319566338236529       0.787099749808832     
 -0.900370487009405      -0.305130809114104      -0.148545395716366     
  0.300954947620064       0.140606566292135      -0.493704963379234     
  0.207348752798914      -0.502831178500014       0.608577311729010     
  0.676548418141488      -1.458986234167283E-002  8.315700972330041E-002
  0.582158392377092      -4.556899493082448E-002  -1.74121182781807     
  0.139285513875282      -0.328614682751348       0.690429338175558     
  0.492416953194789       4.402312575642112E-002  0.457281156651632     
 -0.103806506290770      -2.584541121930111E-002 -0.123832017520696     
  0.177094067178806       0.265763871682573       0.137564925175906     
 -7.166323126291245E-002  0.309859065295454      -0.615378761107791     
  0.721323269706355      -0.937354760144285      -0.764457333058027     
  0.199799465146211      -0.288224119859416       5.573971675099468E-002
 -0.172280136717124       0.445213637857094       0.130056780217284     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3910229274019       -2.42037869768958        4.15098084567427     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.09714384129277       -3.20010456796618        4.09080854648163     
**************************************************
     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
--------------------------------------------------
  2.864535541614372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02059076612170      -0.174300854792913       3.375801349594609E-002
  2.912148811919240E-002   7.86191422355598       5.845597207246889E-002
 -2.352833754293845E-002 -2.429697249624565E-002   7.88709567587000     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89909977475402        7.71644913373137        2.30720929669688     
   1.85432169888989       9.745565333246685E-002   2.28690565479371     
   5.94802809967004        3.71135949225630        2.49844588790579     
   5.64322428838758        7.62645390862378        6.47570623387303     
   1.70293836027633        3.98291450386366        2.44437446665131     
   1.75528929265867        7.77016183225609        6.39638574319164     
   5.67396963735564        3.67726856562227        6.38014302681918     
   1.78642566386382        3.76391422517941        6.35367405203271     
   7.63490965799467        1.78843083965740        4.37731182118982     
   3.56114836142629        1.87956105263250        4.34842716766303     
   7.75773373738154        5.75772274905608        4.48556562927329     
   3.79225741613453        5.76265006457843        4.45014473079339     
   7.78561627335080        1.80175944457059       0.501037145422969     
   3.74581943791591        1.88097364752563       0.531759009008801     
   7.80713886775429        5.69273096941577       0.545822808704452     
   3.75161031662569        5.76976945356661       0.492009686102585     
   7.90688362284831        1.31846914701537        2.50440723634811     
   7.46329601015204      -8.189535359902049E-002   4.68417399354444     
   5.66637023375596        1.99173205749781        4.14359104791649     
   3.28948533531443        2.25420300890803        2.32447746494947     
   4.11149553605614        7.74158421751933        3.88257183111422     
   1.60042441687268        1.65622943037675        4.53324357673297     
   7.56960984832365        6.08190020813030        2.37152979920518     
   7.85030714089281        3.72713898859313        3.94227614067985     
   5.93996420930767        5.51264815399653        4.76898416293060     
   4.00900673983334        5.39008422075383        2.39329099039711     
   3.69587315075059        3.85617282098842        4.72560037469773     
   1.74245570625714        6.16799770418757        4.19970153214319     
   7.44647058169645        2.22426508218324        6.41784691837530     
   7.48170674912025      -0.105711184111937        7.83088299146618     
   5.65021456887885        2.00200977296196       0.762936219552976     
   3.83296850144488        1.51127727081077        6.61990088022963     
   3.80393330497053      -6.091675698144570E-002  0.736972832217889     
   1.64364023439761        1.78099908835121       0.124623091220392     
  0.161019152617954        5.56055943976818        6.45956780272475     
   7.87752254145232        3.62741068706215       0.891921876895682     
   5.76941622714959        5.52944331696705       0.276452375907096     
   3.52993462220412        6.28078313816751        6.48151624769040     
   3.59897590310979        3.82080367082323        7.89788155472295     
   1.80677938282009        5.88007446556810       0.824578371014567     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.161285713519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.829950670617688       0.102179673509811       0.956105841467931     
  0.153212266381396       -1.10998298561993        1.05381604867401     
  -1.33242531411525       0.973904488132625      -0.427714037979722     
  0.171040875942401       0.266097738204351      -0.819648902548934     
  0.811672830647068       0.736253414776105      -0.214175509068395     
  -1.00596844183175      -3.356579570826285E-002 -0.226229712649208     
 -0.381723723399553       0.392671501268745       0.349799931327796     
 -0.490070340323820       3.618774310409866E-002  0.298738076152184     
  0.280633201410276      -0.869662529355233       0.814237217915226     
   1.67482709278569      -0.622442069738432      -0.124227872327114     
   1.15619062301173       0.449073881832861      -2.112748874325356E-002
  0.249386205120531        1.18159404335390       -1.27835620729581     
  -1.02109068506018      -0.657687361577861      -0.971538442161093     
 -0.656881397759204       0.613741684589380      -0.541984809629826     
  0.146196934146439       5.458118103674701E-002  -1.37124620988407     
  0.492159192102989      -0.213218504883864       0.680484079135269     
 -0.141489933463709       0.558882876987930       -1.41361643755821     
 -0.447775432205553      -9.442628402441455E-002  0.573111413437641     
  0.975615223910953       0.296384784097692       0.200501620249283     
 -8.286806261316844E-002 -0.246764667962755      -7.616945224421946E-002
 -0.790048298794529      -0.453458490435795       0.859324100809860     
 -0.151509676116014       0.537548906929573       0.599809240965770     
  3.714779404929374E-002 -0.416408582026127       0.554127607618461     
  0.490433367666906      -0.541117934838651       0.637256733528220     
 -0.640198731620707       6.853144425232299E-002  0.186402033293505     
  7.285097087052358E-002 -0.181391551145787       0.211766636245434     
 -0.867704433597272       2.754305135293118E-002  0.678218087933158     
 -0.958227170765947      -0.331745030135357      -0.146067113565754     
  0.488194715570073      -0.142508276560039      -0.502437034731234     
  0.347004727866993       0.193352025400911       0.888265653407019     
  0.788947424742311      -0.254913053448593       0.158539929326297     
  0.522153352316108      -0.154097930630023       -2.00845085965616     
  0.232799910496943      -0.263802052107134       0.566604762324222     
  0.690717802531619      -2.260699276540023E-002  0.395234558591914     
  1.960477313723187E-002 -4.339338004436236E-002  5.809246520085351E-002
  0.253584750568297       0.217106281715193       0.425729703057445     
 -0.137343008474218       0.547828901417205      -0.404830561697273     
  0.371414686360668      -0.705572309811930      -0.609352846383391     
 -0.275075279628602      -0.270161562502505       5.524338202985920E-002
 -0.192227501920773       0.403376147842217      -4.271494593724396E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.1756149250473       -4.53587144835869        4.95824189801688     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.27208133596865       -3.51019216076338        1.80437428824422     
**************************************************
     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
--------------------------------------------------
  2.864535541614372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04031355358038       0.196342586798490       0.106491421307948     
  2.969971653688292E-002   8.06747137583691       0.121626687464599     
 -2.333566529280004E-002 -2.409800593790902E-002   7.82250868690217     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.07538664573836       0.614375118255682        2.94665917234993     
   2.29573880998998       0.633577923105843        2.80918597820258     
   5.95420684984225        4.74988513779364        2.86909076347900     
   5.71978199570870       0.397441959998773        6.84358697458376     
   2.05770561849040        4.71592696760688        2.99063965989141     
   1.62639677058358       0.335075653977257        6.65092247195045     
   5.87929074982566        4.44080581161989        6.87467532248191     
   1.90630984542525        4.32001780643994        6.80133016450250     
   7.90944195790439        2.60083315815194        4.95354874518399     
   4.01539933544578        2.47456966814194        4.86540515700494     
   7.97392039979592        6.69743374034198        4.91902245614722     
   4.10680509889993        6.57898931445818        4.84079312187126     
  5.206107805864452E-002   2.46441472713690       0.959124662068425     
   3.87735455684445        2.55229380847687       0.874604090693895     
   7.94462224900020        6.62399091398182        1.09430820571097     
   3.91984475738815        6.60191137376396       0.947569071656356     
  0.154928070425545        1.97907756807790        2.89934561109389     
   7.56248351039102       0.690243981408098        5.25652743133088     
   5.95087968635289        3.06000123774976        4.41750000807854     
   3.49701809547701        2.76388885656868        2.77994454159293     
   4.28895004932674       0.552141327694931        4.42394877160836     
   1.93952153277232        1.81706299840010        5.15279830275469     
   7.58562627057245        6.70555750515581        3.00428159954742     
  0.452342998498657        4.17690706619986        4.56702041497646     
   6.14903184549467        6.47983654234844        5.12373418842320     
   4.23152448314943        6.30291336056351        2.77378051976204     
   3.73410886873448        4.46457858823348        5.10283226917848     
   1.93639909116376        6.80712754070162        4.56998764222790     
   7.84353354577993        3.02653576359439        6.82296230596429     
   7.51128582459962       0.458881872576495       0.705604818055562     
   6.09762310352852        3.16841897156591        1.11922308121694     
   4.40092575803066        2.44596739663474        6.75914298235091     
   4.47577912327460       0.713928823446561        1.03160363646298     
   1.85272942248677        1.98581437155833       0.646613131248287     
  0.386896991980567        6.10059722968858        6.79229026948102     
  0.410042338155935        4.66937144812615        1.10378082501697     
   5.78224483161899        6.25600575335625       0.614678646747742     
   3.65167125526202        6.86273321220109        6.85258355348750     
   3.50279302809314        4.52823317441441       0.721027345612458     
   2.04207604937217        6.94355885410491        1.29054654479845     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.902225077130     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.38061517866794       0.615787029218761      -0.863514524979507     
  -1.19814968420692      -0.355574765640208       0.193758530881303     
  0.904165894576006      -0.326098577421656      -0.340871740274332     
  0.608989581868598      -0.606293175451807       0.200765249817311     
  6.868434092564084E-002  0.537421216442143      -0.792889051401709     
 -0.346745339736508       -2.07113303819431        1.42605130536137     
  3.113406152917010E-002  0.307846994227204      -0.184391174528736     
 -0.675763579405551       0.363686534935139      -0.341221289928226     
  0.814923276932136      -0.201502203252954       -1.17493916465204     
 -0.554643871899686        1.09774071310452      -0.905827294994293     
   1.36637929624659      -0.413192860324399       0.634819533450124     
  -1.10797515031616      -0.306279684594860       0.709204118180240     
  -1.64904303284838       6.304745714778263E-002 -0.241787414846539     
  0.809135054644960       0.785362770376188      -7.724498249715422E-002
  0.732515809003763       0.899775045947225       -1.28938820201872     
 -0.600988630611267      -0.278352218645791       -1.17265084381856     
 -1.900781720354656E-002 -0.184952397472360      -0.246114053506774     
 -0.306163895987491       0.717213708821938      -0.131759327529124     
   1.18068461315979       -1.03873367197867       0.900407177713824     
  0.415673991207740      -0.109389765515627       0.771511821301991     
  3.477368354878158E-002   1.06092615557119       0.551489774780233     
 -8.240056909945194E-002   1.88574393663176       -1.28926568471377     
 -0.121849722514683       0.267981657899747       3.361096714193219E-002
 -0.376357318278771       0.187866316108208       5.343899806512577E-003
 -0.946596624850445      -0.648114193330760       0.517158872639837     
 -0.252213285946319       0.430952470897775        1.53116885793024     
 -0.198676248398607      -0.700005448497204      -0.282486910491643     
 -0.744812569672776      -0.175375187360263      -0.440377651144343     
 -0.155537375658925      -0.329763428931261       0.484659598415366     
 -6.396481142856388E-002 -0.183609447466913      -0.150822687900543     
  0.345745689273409      -0.449912107433169       0.333415148576086     
 -0.275549109228487      -0.384653294686022       0.418234705606406     
 -0.727380169724151      -0.316770875586777       0.994963963499337     
  0.559083159136467       0.516639323747614      -0.106476542890324     
 -0.793640133303028       0.856022274948129      -0.463051016106356     
  5.858243437481599E-002  -1.43376653349538       0.755012322336627     
  0.510041625083771       7.789767281436658E-003 -7.647014744803667E-003
  0.400252461427857       0.291727104900055      -0.241379936666430     
  0.480188145112615      -0.593640883204235       3.998904568981931E-002
  0.492166238811284       0.205308037251838       0.234257802627339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7556599138726       -18.6003430391047        2.53603014339140     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.07845032509997       -13.7398355788235       -11.9964563871741     
**************************************************
     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
--------------------------------------------------
  2.864535541614372E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04253088880672       0.199713908398922       0.112075720948668     
  2.960786423168367E-002   8.05900568233470       0.141920800095708     
 -2.332482005420508E-002 -2.408680640188843E-002   7.81887317996195     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.08364769902114       0.628952103143468        2.94666531923932     
   2.29091610206513       0.622739276313256        2.80484381262041     
   5.96183463050712        4.75524849573780        2.88513076518384     
   5.71687108275328       0.399505156767929        6.84379003085804     
   2.06324086568146        4.71731735694741        3.01562875354581     
   1.63725039102105       0.329357793007715        6.64823331692970     
   5.87080658719041        4.45484762380704        6.88830144257315     
   1.89742505678387        4.31610296800661        6.82340042861882     
   7.90819664453439        2.60224577663148        4.94494439686562     
   4.00157978810285        2.48390366153220        4.85080533267288     
   7.98013081261076        6.71082505211757        4.96165688237492     
   4.09743222377003        6.58144722600237        4.86953318535313     
  7.424610168112095E-002   2.45972325987297       0.964050388041935     
   3.89690763045478        2.56868249539494       0.881612326438464     
   7.95395212454447        6.60370802125154        1.10885973923008     
   3.92044716926676        6.58724102183979       0.954230549327579     
  0.147192398790939        1.95060730043051        2.87632475783164     
   7.55117972885103       0.691602089213584        5.24477299069821     
   5.96842537980822        3.02781624021270        4.40103648227418     
   3.53480345815963        2.75436543206717        2.79582500921668     
   4.27270811805904       0.555619323238383        4.42950008593837     
   1.95578871950193        1.80552219838726        5.15171629428121     
   7.59668445139787        6.67728088121774        3.04923388339484     
  0.478127078481442        4.16349879149173        4.52939089317424     
   6.16607465908545        6.49699279269776        5.13446207636010     
   4.26093241470980        6.27149006290661        2.78253647423992     
   3.72293582535221        4.47524540726629        5.14007446318598     
   1.91306927380902        6.83943480547030        4.57254701899380     
   7.79906146241402        3.06986801529680        6.83290565416457     
   7.52940059485492       0.499425766827878       0.703401447739715     
   6.09826315678829        3.20982382922917        1.14659813473148     
   4.35597694382107        2.44877285113863        6.76566492681933     
   4.49406712645760       0.696662709988896        1.03127567437847     
   1.84750383253190        2.01402932300020       0.674623242960888     
  0.350318238047108        6.11483291409343        6.79383916363722     
  0.365082628009135        4.65001132054358        1.09182385740760     
   5.82670395733325        6.23853085506902       0.659791509402723     
   3.69435514846876        6.83268784510578        6.83649873721184     
   3.50455276121667        4.51191955830410       0.720228762804529     
   2.07311435264780        6.93141461725753        1.29676838793374     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.911306623959     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.29610638310448       0.499568040528767      -0.781385882716090     
  -1.06836378752335      -0.171655632500967       0.217083129290947     
   1.14134227927355      -0.380254987667625      -0.298608390411857     
  0.718733461865859      -0.463085037579738       0.148987738031402     
  0.168697908167772       0.528425217204102      -0.969391641254903     
 -0.377535344739258       -1.86128202991496        1.36856744806059     
 -4.316460528954011E-002  0.278995146905326      -0.106180523724602     
 -0.738426021770222       0.284961131996292      -0.440669056289411     
  0.704832934592151      -0.254313517905601      -0.958176665967005     
 -0.367032440769486       0.952357761512535      -0.614196445505365     
   1.24587425601485      -0.398799810259711       0.228297946201977     
 -0.868485614250994      -0.365580434662595       0.370357808388244     
  -2.34527785810035       0.189759499720041      -0.262123276342579     
  0.858645360827206       0.437644496287048       8.609170686937239E-003
  0.371770894386540        1.37002999348160       -1.02146269370734     
  5.415615027092503E-002 -0.316838226762048      -0.934608793662080     
  9.741730572316661E-002 -0.134421436573509       7.792195062869482E-003
 -0.156066885611668       0.937515805828118       7.242850022598077E-003
   1.05350816931794      -0.975295110699378        1.03418642948179     
  0.223642862857712      -6.931247333249090E-003  0.777688932520595     
  0.146774002329159       0.874066851923645       0.442050663933908     
 -0.354854976067641        1.88828334521421       -1.19566510959167     
  6.078692017134625E-002  0.425703872382761      -0.414807659195382     
 -0.508456800959992       6.546358129743909E-002  0.288498767361296     
  -1.26001763466429      -0.728057948643522       0.641558732544071     
 -0.727098496881797       0.681164764544789        1.60749423078854     
 -0.176981578133585      -0.579322398097885      -0.501892819447176     
 -0.542695582968947      -0.309800168783755      -0.288573601424024     
  0.242783248616024      -0.578749587211830       0.135522580849441     
  1.372975051789475E-002 -0.449569157039808      -0.149139405680326     
  0.277849483538977      -0.779562293995561       0.125866616568041     
 -0.106238739380120      -0.438589478500377       0.256339706528885     
 -0.863027743832417      -4.042014542449744E-002  0.944698953736143     
  0.887394146370792       0.335851755832516      -0.362740764123813     
 -0.404120449318923       0.691511627580078      -0.311797613551003     
  0.476260091872344       -1.44880824544653       0.847564652810379     
  7.468106588608077E-002  0.174454848679502      -0.150276830673110     
  0.178097388362659       0.359650874041094       6.077701798975865E-002
  0.409212898160431      -0.453350927889195       9.665379833360357E-002
  0.182082916630330       0.143723546005638       0.146849224380006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.27122984600502       -15.0036856205479        1.87715236529924     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.12282190097591       -15.4435720455080       -13.9126128621929     
**************************************************
     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
--------------------------------------------------
  2.945075573420715E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04624177925805       0.202996983403080       0.116783054744319     
  2.951627816159672E-002   8.05131154525234       0.163092788315854     
 -2.331256627412292E-002 -2.407415230947425E-002   7.81476550615312     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09521597986884       0.644080046121163        2.94501159814683     
   2.28550028043629       0.612283249793152        2.80056199640478     
   5.97359188336783        4.76126177432141        2.90045962539908     
   5.71602541319126       0.399421470422903        6.84446394134849     
   2.06797070960971        4.71843540928199        3.03894566325265     
   1.64843591481821       0.321224334518057        6.64598399021485     
   5.86299828597667        4.46913036692891        6.90124567002569     
   1.88725139121192        4.31215656660093        6.84413611929577     
   7.90938744041716        2.60312463902697        4.93211440393198     
   3.98570405681529        2.49740282880459        4.83427096224035     
   7.99453216320486        6.72280492420551        5.00629778552713     
   4.08415830808606        6.58295600891024        4.89878232138719     
  8.484552881391388E-002   2.45585102291764       0.969176561026635     
   3.91670736062640        2.58810049671541       0.888266008889802     
   7.96555315695016        6.58954139347999        1.11986764515996     
   3.92261101796141        6.57199861801342       0.955766841863178     
  0.144411334684452        1.92271168750990        2.85213673836698     
   7.54011229728281       0.700997156484284        5.23178838947807     
   5.99041095303081        2.98373494632644        4.39417064544198     
   3.57622082368687        2.74496446123013        2.82000354358173     
   4.26003586978901       0.560586335193185        4.43771925660648     
   1.97786075032645        1.82166313110170        5.13424798836266     
   7.60916188726062        6.65565620545097        3.08660227148607     
  0.498148218940189        4.15445837492480        4.49221922928778     
   6.15843264090569        6.50119481126673        5.15401064854649     
   4.28273113953322        6.25036065384576        2.81712790505124     
   3.71185761564925        4.48615310790160        5.16872714623794     
   1.88729862183265        6.86768906152166        4.57193363566273     
   7.75952770107756        3.10514326384840        6.84843813675058     
   7.55008308866242       0.533562756227356       0.700577181585248     
   6.10659007310767        3.23916614851935        1.17501141643269     
   4.31120890296329        2.45112007459131        6.77699517727250     
   4.50036908174519       0.680709548748369        1.04396914901944     
   1.85556038248643        2.04660042895103       0.698606990184093     
  0.312013175012355        6.14184213965364        6.79290985389389     
  0.326748126041555        4.60817621688419        1.09235183382085     
   5.87579294544922        6.22248377472894       0.705517696278309     
   3.74101201346373        6.81153608112328        6.82295922498257     
   3.51162133021649        4.48681015675167       0.723384264963820     
   2.10332470527736        6.92207326129132        1.30306409660692     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.989734324452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.07868505647620       0.387472464793573      -0.634885070713968     
 -0.839882018916187       6.666244855216574E-002  0.201484405020468     
   1.28675929451004      -0.442157054308427      -0.132153984708787     
  0.736699915797484      -0.270711598058964       6.742695621374756E-002
  0.346572907313245       0.493797710980162       -1.14415021235276     
 -0.316464995864773       -1.30790537561183        1.08074675164689     
 -0.119204217143463       0.231306584893520      -8.927261742757224E-002
 -0.742157108027911       0.105511422194805      -0.515408805551092     
  0.625147304673702      -0.279498621187168      -0.714455302944436     
 -0.147983770164475       0.738057382905786      -0.289795935993651     
  0.616214416264199      -0.426464501591944      -0.319882919416894     
 -0.592029670870574      -0.403955051483108      -6.826357904587523E-002
  -2.66811606514138       0.279616630847591      -0.329688763519724     
  0.867387680254168      -2.751331859421534E-002  0.197125672094631     
  0.150387913542405        1.34608962622929      -0.672212045482472     
  0.673316722640203      -0.325666173801285      -0.370665523772286     
  0.164128815824577      -8.372642967662085E-002  0.251839506138701     
  1.694185018213642E-002  0.997770068839218       0.146665867933027     
  0.927558380834173      -0.763724421095585        1.03765731441995     
  5.800224861810448E-002  0.115971260668253       0.647773604398854     
  0.221791155335940       0.672617698298674       0.355795041114658     
 -0.744174458815997        1.52942105999623      -0.783862284976769     
  0.223181217772343       0.545533071833821      -0.654145942249079     
 -0.728465454399925      -4.295451672721501E-002  0.617014138179676     
 -0.969021623011590      -0.709707471314885       0.677205232893464     
  -1.12439791691119       0.865134159716888        1.30628715746953     
 -0.182700827825744      -0.437115711782163      -0.615603096759472     
 -0.336258179563516      -0.418964675569345      -2.859220812207236E-002
  0.633306075864092      -0.774970546908246      -0.229912586928527     
  9.987562728065548E-002 -0.653368426445977      -0.182257010013767     
  0.132259276041411       -1.06402146747776      -5.395373623280113E-002
  7.294092267993009E-002 -0.479963293906997       3.392548023928686E-002
 -0.847958427333259       0.202679320354803       0.780036516129945     
  0.959246148746109       0.160675159227915      -0.584414992949776     
  1.978149874054212E-002  0.459745657517097      -2.994252931492124E-002
  0.757013270957710      -0.900036847011989       0.799844521000209     
 -0.307225613489358       0.312221199642563      -0.272030132670705     
 -0.111601272803929       0.406921744652004       0.403651811046439     
  0.324567505186884      -0.169891410736709       0.102899373702230     
 -0.234664568570247       5.748987610694947E-002  2.882717470113232E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.01201408265341       -13.9752816164281      -0.631331372944326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.93348286887208       -15.8398789720765       -15.0341847447032     
**************************************************
     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
--------------------------------------------------
  2.945075573420715E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04978667297287       0.205989156583569       0.118420135142528     
  2.942820341267594E-002   8.04285599736880       0.182128430625725     
 -2.329882478919534E-002 -2.405996191115974E-002   7.81015912858066     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10890886796014       0.659363290266656        2.94111801675704     
   2.27871890094996       0.601983996703616        2.79453555437836     
   5.98729189072062        4.76677284354288        2.91259185371879     
   5.71668301736719       0.399417508862230        6.84391767722823     
   2.07368324386041        4.71956181201657        3.05626439657553     
   1.65977350504495       0.311488059371155        6.64465374326182     
   5.85393659614405        4.48215391404668        6.90996164510696     
   1.87652481282472        4.30749068623468        6.86121367915492     
   7.91419630676680        2.60321350333710        4.91334113190956     
   3.96909280684177        2.51433241839888        4.81336258768051     
   8.01008531955083        6.73339829355403        5.04642054238340     
   4.06812652968025        6.58165922124234        4.92352938461146     
  8.589144157831551E-002   2.45219231675278       0.972960941860351     
   3.93592287982323        2.60768057147320       0.894407190456842     
   7.97684502582457        6.58101807237250        1.12266754510498     
   3.92836675631502        6.55625869894175       0.952651031779600     
  0.144270849514271        1.89157081298403        2.82785778855845     
   7.53012608121376       0.723055085756361        5.21582630170416     
   6.01310532665273        2.92824952157184        4.40153619806978     
   3.61945548608105        2.73807507242120        2.84839843708332     
   4.24899564698112       0.569375837150331        4.44675571014423     
   1.99854305391935        1.85756523919661        5.10554854784113     
   7.62476202491034        6.64202141179757        3.10904856222049     
  0.512878092320337        4.14474305719177        4.45938344200295     
   6.12982425806875        6.49173481812300        5.18318961687495     
   4.28818529986010        6.23980932054645        2.86645090223656     
   3.70021041924145        4.49868965041678        5.18714795161497     
   1.86030140981813        6.88495133598353        4.56993198973358     
   7.72888462106754        3.13290077586804        6.85769897281964     
   7.57570759282354       0.559069407659268       0.691899755826985     
   6.11742450936072        3.25218264862808        1.19559767215806     
   4.26635128572962        2.44837654209083        6.78939322917959     
   4.49418858246566       0.669975201829801        1.06714231306275     
   1.87821347996892        2.08012477168129       0.713173804095707     
  0.278145383237473        6.17487663618492        6.78807150951522     
  0.300391819778404        4.55176443498366        1.10202495976221     
   5.92357364995601        6.21554445939364       0.741675370129163     
   3.78471461345987        6.79775902828048        6.81333441921752     
   3.52111852001303        4.45812104399435       0.727605998550042     
   2.12902195954280        6.91010728438525        1.30617823123812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.048324927135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.780955353137267       0.268928009368845      -0.472825540536867     
 -0.550984317125070       0.291816160358675       0.141488625985153     
   1.30568720805583      -0.480630819080003       8.144733643116624E-002
  0.694972554398643      -5.979323024530584E-002 -2.017122064451614E-002
  0.503308970288584       0.462623341537287       -1.30147885665326     
 -0.199332218143956      -0.637561977482654       0.739006702086381     
 -0.171522239194383       0.152654783164619      -0.131316037739632     
 -0.713922352249088      -0.132045398951283      -0.561707673360214     
  0.581806456945889      -0.301365252411116      -0.463533045138428     
  7.561302084522989E-002  0.475260922460093       0.105762071773997     
 -0.209375811387100      -0.463048769000702       -1.01021932331538     
 -0.323686597696962      -0.395693578129969      -0.518867290719841     
  -2.56007655578440       0.314756889356045      -0.480090827893581     
  0.829100881133877      -0.604472235722806       0.413678747136739     
  4.405838263724628E-002   1.04345962167662      -0.294033148022306     
   1.10043012060823      -0.281193760564051       0.224304514263400     
  0.190049000778858      -8.994923442228539E-004  0.466426452107176     
  0.172340055618537       0.810530190781219       0.287373166861347     
  0.848577667288410      -0.359646815655268       0.870398944217718     
 -7.569689753941135E-002  0.264343403855748       0.404203785137280     
  0.263064759918960       0.458391620523862       0.281845363399759     
  -1.21249021206308        1.01213600804832      -0.291910695863566     
  0.278028268466226       0.607866401808758      -0.662998625891610     
 -0.986136678648931      -8.374471151900012E-002  0.877554498100032     
 -0.349722954970090      -0.622391734713158       0.605624639483543     
  -1.26288856502803       0.879745149635269       0.892944372830135     
 -0.188695683347183      -0.341090368108542      -0.639067847510742     
 -9.984692861787678E-002 -0.466355726577618       0.253891741317459     
  0.942315906721221      -0.903205439698966      -0.493756447240783     
  0.161899459453269      -0.726013179864163      -0.231091510692617     
 -4.674576410413604E-002  -1.24222797584066      -0.129902272102246     
  0.254082363005438      -0.475249377699368      -0.225464041543704     
 -0.716173779964788       0.353726540661578       0.539724037557838     
  0.686223067277082       3.149963254481775E-002 -0.692628949110737     
  0.395909259512346       0.201904145604658       0.381081884248783     
  0.943849287779821      -0.134389907365698       0.696863413077767     
 -0.637254245360906       0.359394446490259      -0.327358203782084     
 -0.416984394392658       0.436963019890354       0.726274227289168     
  0.270146208139715       0.278980695463667       9.575336060343764E-002
 -0.646420866996863      -4.070329841246495E-003 -0.148329872005254     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.09415826118382       -13.6363200532155       -1.39928701474229     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.58486902425899       -15.8566050538443       -14.9784926310811     
**************************************************
     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
--------------------------------------------------
  2.945075573420715E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05273218792352       0.208277446249145       0.117189142464842     
  2.934543611412193E-002   8.03341780636748       0.198145901739655     
 -2.328528373125438E-002 -2.404597848763305E-002   7.80561993754006     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12472729439376       0.674797070507644        2.93420571161829     
   2.27115336162318       0.592946268076918        2.78837593042230     
   6.00228210034523        4.77060373558380        2.92082490636965     
   5.71754989112614       0.399539904269823        6.84136312732725     
   2.07908666471914        4.72072959488802        3.06911586358822     
   1.67068193536283       0.301671744496090        6.64474997615282     
   5.84366706757723        4.49395908366408        6.91452255304720     
   1.86516050472161        4.30019074128965        6.87317302450436     
   7.92031693949489        2.60283619643581        4.88906295735330     
   3.95168216819060        2.53169112116186        4.79102662632792     
   8.02277220866716        6.74034783833233        5.07690124213951     
   4.04811805071708        6.57854861310090        4.94301687808639     
  7.660534123442783E-002   2.44771611310778       0.973401931292401     
   3.95778666806146        2.62462814812221       0.899545643145677     
   7.98850636115515        6.57780449668153        1.11811634296319     
   3.93943614441166        6.53953574741758       0.946688020327839     
  0.145171064815283        1.86340962785729        2.81071716698662     
   7.52344477049188       0.751872396971554        5.19987946152727     
   6.03145604874868        2.86366821490794        4.42157599086014     
   3.66125269175757        2.73448744815404        2.87865218121591     
   4.24185199202545       0.577582860328910        4.45325246136820     
   2.01241188744400        1.91110367108004        5.06903531910929     
   7.64133141562636        6.63373799360710        3.11566996778670     
  0.514435415913785        4.13599787777489        4.43480738638660     
   6.09224249854723        6.47021047295279        5.22180931706351     
   4.27707010303396        6.23951204824137        2.92662636099889     
   3.68652905678027        4.51173060878719        5.19438138443194     
   1.83427222443951        6.89362694780240        4.56899667196140     
   7.70984855366192        3.15147646086592        6.85948011589854     
   7.60067735042897       0.575426907871675       0.676725824378793     
   6.12714681166405        3.24906872382632        1.20983657446595     
   4.22815123915274        2.43751737660857        6.79651656782431     
   4.47851831459674       0.663608331866422        1.09269154117128     
   1.91146420578797        2.11244402286571       0.713024498788098     
  0.255899314374547        6.20899403064306        6.78514488671335     
  0.288456360955161        4.48599740322694        1.12077671588124     
   5.96414693122548        6.21601243216276       0.766981325522305     
   3.82400376461990        6.79189882447491        6.81066292309933     
   3.53178760987777        4.43156978804082       0.727518573733320     
   2.14798400922353        6.89316239621027        1.30486384626056     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.039896982911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465474983505488       9.631030982484029E-002 -0.317475940044920     
 -0.248508642759127       0.415203982294558       4.700857518732675E-002
   1.23668809266331      -0.393463825919698       0.288733242543413     
  0.673017950638815       0.122799498133521      -0.146651913752821     
  0.535085411803099       0.441675986696914       -1.41095434117767     
 -9.014639125829430E-002 -4.902095045000820E-002  0.457360342904240     
 -0.168396085680932       8.369869294912184E-002 -0.227840888593422     
 -0.703770841473864      -0.355439489163813      -0.567000508156365     
  0.565847325872971      -0.312701770705468      -0.168180324127353     
  0.323260487486219       0.191713021956890       0.558334487051963     
 -0.932521310460220      -0.484996563744912       -1.67449854412928     
 -6.447785945809600E-002 -0.345708352922971      -0.869468145816596     
  -2.09640544107816       0.333562379898583      -0.695841821947565     
  0.716948943149573       -1.22664243947340       0.580399077646112     
  4.528110066325060E-002  0.714138361653718       5.568345831679910E-002
   1.24784129491092      -0.180552249999375       0.769769287664938     
  0.187379217584463       0.113626387625205       0.554988873169586     
  0.314154346713929       0.439816452002268       0.414247759959336     
  0.763347545185354       0.162765213221201       0.587857466743400     
 -0.169672327060553       0.419441202726540       4.484820238391885E-002
  0.235416808353504       0.270822199213319       0.237820323913071     
  -1.60404970543063       0.481801294359859       0.132961115016295     
  0.227852177292977       0.629482071723860      -0.485783882963564     
  -1.18861153693762      -1.492892747665477E-002  0.996843522536389     
  0.208504724337014      -0.530196198007560       0.464169602574750     
  -1.12845790078378       0.714660928647836       0.449870162272029     
 -0.177316775127888      -0.283435714645842      -0.575896751177536     
  0.224442446620519      -0.445807231869833       0.467296102772276     
   1.11657448386526      -0.961844887686031      -0.645755535320124     
  0.227719550118517      -0.361516078441213      -0.237650817062395     
 -0.218181145364268       -1.33276071630507      -0.132128485525848     
  0.395416244097822      -0.411951270101017      -0.443845151936002     
 -0.542837016642062       0.414634171866138       0.310817649239547     
  0.123798445026328      -7.338770551581920E-002 -0.650573666579125     
  0.671484085351405      -4.078527499210505E-002  0.797865557148250     
   1.08106157984209       0.197583913150280       0.601646813671272     
  -1.01873604460636       0.296145877978933      -0.320238776764874     
 -0.700179567844937       0.440758886601034       0.896659471502250     
  0.281561574028375       0.820538033657314       0.117918114343510     
 -0.840631335964037      -1.807843233613573E-002 -0.262269531219018     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.61864091504625       -12.3165593083549       0.541771595526572     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.81089461327697       -16.6074900516043       -13.5801095697996     
**************************************************
     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
--------------------------------------------------
  2.945075573420715E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05560304906585       0.210390796881178       0.115276182469018     
  2.926143178393624E-002   8.02321723388306       0.213623686311479     
 -2.327533932903793E-002 -2.403570921694376E-002   7.80228640615282     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14142299797501       0.689910216267020        2.92720261256239     
   2.26346964126895       0.585161028340687        2.78281592767264     
   6.01984405001593        4.77373154020700        2.93041418458848     
   5.71966511202816       0.401071612183882        6.83975910490878     
   2.08632276624243        4.72194598830408        3.08028005062216     
   1.68074697542870       0.291837525512058        6.64598434182051     
   5.83284039465448        4.50528990726378        6.91898743517011     
   1.85290980604875        4.29080992362881        6.88459960453981     
   7.93045838373482        2.60187452900999        4.86394665349846     
   3.93489777908200        2.54877951691425        4.77070355806988     
   8.02869699082331        6.74539429829236        5.10233902240783     
   4.02754132709699        6.57433370801380        4.95955105753947     
  5.774736696441797E-002   2.44417906994601       0.970669705637845     
   3.98178273789794        2.63636621095414       0.907636569963981     
   8.00047398170623        6.57932611709604        1.11220869776517     
   3.95643123799313        6.52140346345593       0.943873783763859     
  0.148293017560348        1.84135435258229        2.80236432235985     
   7.52176144711025       0.783091831600541        5.18929699958567     
   6.04059583978584        2.80388111360871        4.44907796897383     
   3.70148920253284        2.73914466616030        2.90846951981325     
   4.23926912036421       0.586645229355488        4.46161504430814     
   2.01569343663597        1.97485030644568        5.03078296752561     
   7.66095864209885        6.63367851075034        3.11419506157703     
  0.502405749056654        4.13077069813520        4.42162372556622     
   6.05360471363439        6.44097294621443        5.26733633094305     
   4.24879636790810        6.24780134740852        2.99413504178127     
   3.66892367542142        4.52332465086842        5.19587489495697     
   1.81524680626789        6.89201673171369        4.57621122237101     
   7.70389804766737        3.15892962426886        6.85733910737389     
   7.63297546595959       0.587945243662514       0.657342110954753     
   6.12976900833310        3.22868070418208        1.22296647310460     
   4.19856847943698        2.42008587950113        6.79962829763515     
   4.45757672331053       0.667383697489061        1.12226353028448     
   1.94672429906450        2.14035199574468       0.700501057818197     
  0.244335523727367        6.24228832198565        6.79353635254452     
  0.294719255470144        4.42247774101891        1.14660708839095     
   5.98911120238603        6.21990277923768       0.790891909090817     
   3.85420701139081        6.79199157686618        6.81998879788242     
   3.54740692442523        4.41388444418810       0.728982885593329     
   2.15549585669967        6.87163446955884        1.29803477008554     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.022010118417     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.173394561268124      -2.563424930459745E-002 -0.188406027091478     
  1.032268032086883E-002  0.462006539094380      -8.349027550057805E-002
   1.08456635118576      -0.273795435248962       0.440118658362195     
  0.654855182868368       0.314966533984957      -0.269382379525276     
  0.436544482551268       0.386211862856198       -1.41316444962774     
  1.219845937736825E-003  0.408803529388367       0.326935532590416     
 -0.120495025922931      -7.579021638946075E-002 -0.338744031781392     
 -0.661047927538400      -0.544172168469699      -0.546902435907262     
  0.569537430963000      -0.238575425624718       0.145319750967869     
  0.570154194725971      -0.124508032326754        1.07375928111006     
  -1.37655989198123      -0.504859629833053       -2.15560381208349     
  9.971756314320883E-002 -0.243685099094061      -0.951435723671886     
  -1.47563047311974       0.297352772156630      -0.880754842524225     
  0.545054443716450       -1.71287250225543       0.620458926690377     
  0.119974400070026       0.468427950103529       0.357926005219456     
   1.04792930586398      -3.760895188984231E-002   1.20260096302314     
  0.168139237325533       0.229872549488906       0.440744265495777     
  0.430737721511175      -9.889242797398433E-002  0.513266139689643     
  0.502081213613089       0.686960679975229       0.277822787315596     
 -0.275780003139758       0.541477440830446      -0.366765055180977     
  0.160103020097136       0.138074121469889       0.195400652681149     
  -1.66995243166408       5.540403211950819E-002  0.394620630506455     
  8.870097578785650E-002  0.604206771207231      -0.245335892678266     
  -1.27888181867676       0.189366206938089       0.951973125120898     
  0.670654134183996      -0.435382343960199       0.273357834820409     
 -0.779524969733337       0.442192902171391      -2.251092308881326E-002
 -0.145137435059876      -0.282839277951807      -0.450683790813131     
  0.484135023538691      -0.368251633601906       0.591413915695936     
   1.13356083234837      -0.896473268482742      -0.582975465288052     
  0.195027129014452       0.158413517469295      -0.208924524350758     
 -0.305970325231180       -1.26318085619533      -8.787350976339209E-002
  0.506504557042926      -0.305072071232142      -0.595998119799365     
 -0.335517203854904       0.380325299146445       0.118118871835188     
 -0.434504906021337      -0.182320174512283      -0.516302918287148     
  0.800387113045088      -0.258457124792076        1.03475894859976     
   1.03268897069726       0.252862231809321       0.518095458704432     
  -1.22268501242108       0.176713941611345      -0.273422260950707     
 -0.896638738876396       0.419614132195029       0.868248997804106     
  0.309748045808251        1.24991475459998       0.122512390343200     
 -0.830281668046451      -1.211523302058272E-002 -0.300395663481233     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.95245078399453       -10.6536814221611        3.36864062184423     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.80394039597016       -17.9131475577277       -11.3654238570458     
**************************************************
     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
--------------------------------------------------
  2.945075573420715E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05874895380490       0.211074670259702       0.112607868222584     
  2.917855526366711E-002   8.01411852564767       0.230103594644155     
 -2.326912917133238E-002 -2.402929618284114E-002   7.80020465652205     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.15881277843660       0.704250396673134        2.91991539607671     
   2.25576907903701       0.578384234328694        2.77757332833222     
   6.03990930750700        4.77510469280808        2.94062371327305     
   5.72229507825268       0.402733624171391        6.83798072947660     
   2.09592114700719        4.72340627305451        3.08888289353776     
   1.69058074498888       0.281161306372419        6.64878036805676     
   5.82226370800448        4.51562453243765        6.92474667719952     
   1.83989680626472        4.28047235168069        6.89655802140502     
   7.94206773575880        2.60091825273448        4.84194098087173     
   3.92095212114893        2.56546843788701        4.75662463838129     
   8.02686772051179        6.74815872851332        5.12138378354603     
   4.00983367687385        6.56849243696644        4.97705307014008     
  3.126586521423598E-002   2.44070164885382       0.964804550120298     
   4.00746389710737        2.64063058161411       0.917692969191663     
   8.01333416039649        6.58468328911496        1.10717381716971     
   3.97873945384258        6.50270341902257       0.945489603806722     
  0.151570258828230        1.82708826632399        2.79923828438745     
   7.53320262282430       0.806695552871898        5.18638320712097     
   6.04064575871454        2.75200936801662        4.48335769517077     
   3.73677782347571        2.75266518379504        2.93018654870493     
   4.23925795256054       0.594518640360394        4.47430201570556     
   2.00377326591221        2.03821368368132        4.99539923914636     
   7.68208977673239        6.64361385087200        3.11071491131261     
  0.471012291660457        4.13269362804148        4.42315721950334     
   6.02186378714508        6.40644713157354        5.31372521783476     
   4.20903271531527        6.26009172188531        3.06308256408895     
   3.64954641915317        4.53483542316800        5.19527245546212     
   1.80483907861500        6.88158719377158        4.59168936062071     
   7.71329069128490        3.15309352257083        6.85203117680242     
   7.66715337460511       0.597333285348028       0.633309208039250     
   6.12507922341874        3.19458880463077        1.23429495545188     
   4.17978992528928        2.39728609710418        6.79889359408345     
   4.43445465339485       0.677394928291766        1.15272630717945     
   1.97265123281754        2.16297109865195       0.680160746609205     
  0.243485138256445        6.27053775649056        6.81797274794746     
  0.315563781417954        4.37101879633936        1.18004251406273     
   5.99916900129553        6.22520412222268       0.814339712357724     
   3.87163281945713        6.80083959190285        6.84071628895270     
   3.56606668785523        4.41273348034971       0.733609612165883     
   2.14738432259637        6.84470412716802        1.28865898159913     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.087220311209     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.105780334243136      -9.992897934043443E-002 -4.491554015808054E-002
  0.209600559366637       0.418531205882594      -0.179859303431554     
  0.914520576036319      -0.162649873432015       0.565004263874548     
  0.638547131024220       0.505240704570989      -0.419869758215685     
  0.202550537905029       0.301965667625871       -1.26581853459625     
  6.767810783212308E-002  0.745991271890071       0.274150865962152     
 -3.053315958981613E-002 -0.305715802933167      -0.468700394997607     
 -0.574550067171243      -0.669828672516374      -0.518754221079386     
  0.572389902414531      -0.142709354945586       0.447182401523859     
  0.740520088235243      -0.420294475655069        1.53156673511079     
  -1.47800408348955      -0.546062218757087       -2.25516834319458     
  0.147870513346733      -7.610931872907295E-002 -0.780548868988655     
 -0.812890599094374       0.210582161593765       -1.00869592868611     
  0.247972765435285       -1.86091904127804       0.540550909376031     
  0.188360873903792       0.283246720852456       0.639107466535703     
  0.521580629382302       0.123374978013615        1.54254048440339     
  0.112676845242259       0.338086344341024       0.257798527554766     
  0.462666171184090      -0.621957085421428       0.557762563684441     
  0.360970105530396        1.10908306249122      -8.368371171896555E-003
 -0.364432287489863       0.609288553460013      -0.665300479999777     
  7.191779920199683E-002  4.820563689889225E-002  0.119277173147821     
  -1.55684166489868      -0.244343567400255       0.496974143213776     
 -0.101807381184761       0.531827675060332      -6.542576626557849E-002
  -1.21315197595463       0.475500662418835       0.724902962571613     
  0.982121571692239      -0.335422706414846       7.840675671420003E-002
 -0.330231299256025       0.153159196117983      -0.551319544736852     
 -9.339781051571487E-002 -0.334108380240967      -0.281156886745007     
  0.625777562092300      -0.268742780364660       0.623942875087663     
  0.970320031544947      -0.715051905360743      -0.370052215977689     
  6.967468605438069E-002  0.674453169981306      -0.127399484377220     
 -0.278511094357510       -1.06214943368755      -2.302612766132937E-002
  0.571496556970705      -0.162740855331355      -0.670694730066107     
 -0.128322000446936       0.279806491735282      -2.063833561342831E-002
 -0.790295029259379      -0.288736407995077      -0.344116702727608     
  0.772491810103936      -0.435730486262068       0.905564433535882     
  0.773818870207953       0.171079552712626       0.425722348491882     
  -1.15449614978734       4.178164964269600E-002 -0.197044515679811     
 -0.973427866699601       0.370595926257308       0.658636246213997     
  0.383938814191928        1.32391775229527       0.104916759751290     
 -0.626200342802823       1.430530180213848E-002 -0.247961899179989     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.0808895274546       -10.2306014390966        4.43439032655421     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.59262512535517       -19.3556121589567       -9.42975414755939     
**************************************************
     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
--------------------------------------------------
  3.034880714348215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06213535955341       0.208808437248528       0.111815829442475     
  2.909425281141599E-002   8.00526899952571       0.247375799254711     
 -2.326315686100211E-002 -2.402312876607483E-002   7.79820263732221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.17613060631755       0.716151767539639        2.91421032373025     
   2.24744599139485       0.572773287541756        2.77146580106625     
   6.06139352185806        4.77439016670947        2.95310760933188     
   5.72512520418110       0.403258800927213        6.83641003415151     
   2.10589312397631        4.72467483019375        3.09664311698298     
   1.70020165422117       0.271425928903912        6.65213614933770     
   5.81294400292539        4.52224148043177        6.93223967256030     
   1.82500553005743        4.26823429421247        6.90958836928716     
   7.95582620255883        2.59642350819213        4.82343699048600     
   3.90964474575698        2.57866205498336        4.75146039005148     
   8.01623016374612        6.74614256024490        5.13362976162182     
   3.99363212782432        6.56008130230570        4.99591128191253     
   8.06250394672037        2.64539298970265        1.06917800871487     
   4.03318327467324        2.63454596146256       0.932734693671112     
   8.02691755644773        6.58914477803671        1.10870729297928     
   4.00360746803458        6.48247122288274       0.955306989020495     
  0.156983433661772        1.81776186598810        2.80191373473058     
   7.55493583253779       0.812757234189484        5.19482210767070     
   6.03352991146036        2.71331127727224        4.51915966113878     
   3.76431727255500        2.77835310982341        2.94023196008810     
   4.23959782729846       0.596711470830182        4.48896675358610     
   1.97691931665488        2.09400962601106        4.96634472287589     
   7.69897139549486        6.65874160035022        3.11058299472358     
  0.419557956730336        4.14409348366301        4.43325620797448     
   6.00062278006735        6.36666931647174        5.35760888720128     
   4.16242605000393        6.27018111961244        3.12846233865585     
   3.62803711629589        4.54473686591450        5.19090600893782     
   1.80585224162698        6.86693191152095        4.61767132704309     
   7.73467884062708        3.13479208508052        6.84261845254437     
   7.70081180756682       0.605261116518905       0.610565975934878     
   6.11637209123433        3.14522294526774        1.24376698094702     
   4.17544564111201        2.36843262571674        6.79626708328327     
   4.41322577998610       0.693520043741686        1.18250633826420     
   1.98282613244863        2.17651111702054       0.653019291380966     
  0.253718352936450        6.29274801818759        6.85773867880129     
  0.345250322163554        4.33014376016715        1.21611156820526     
   5.99498278014048        6.23257416583655       0.838502324655712     
   3.87367811394617        6.81288521212458        6.87192690219380     
   3.59144608879813        4.42826359291608       0.741110357161165     
   2.12422564545189        6.81455853196573        1.27478911874768     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.256428744244     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.357395513783178      -0.102680949390564       9.164848738802427E-002
  0.345602223896270       0.336172719051347      -0.226669076827106     
  0.748311004437971      -0.162959821089590       0.652166422142366     
  0.625661768010779       0.672588015021093      -0.556530929537480     
 -6.319659725068026E-002  0.179103289250150       -1.06500888338794     
  0.106491912116246       0.979074475373393       0.253613029245955     
  6.295960461010372E-002 -0.596189771526614      -0.574979232251362     
 -0.438847484938235      -0.714020033641927      -0.454519290310419     
  0.519114459900402      -5.335687974746943E-002  0.758010135565035     
  0.828699400391161      -0.644871362095900        1.77936862953216     
  -1.23676220211743      -0.593610465468847       -1.89884704156441     
  0.101295301465491       0.129661997744891      -0.369031285447809     
 -0.151771342904846       6.051885076550188E-002  -1.09302302464586     
 -0.150635951887996       -1.57688231909161       0.360583505406221     
  0.206726454014544       0.161126059754586       0.877810432994740     
 -0.195098905722553       0.277102964735667        1.75644569717267     
  1.230204744153619E-002  0.399863604068803       0.128958359733502     
  0.413352473754541      -0.919769077911681       0.490435291410551     
  0.420616150848684        1.33473292041159      -0.242145886130153     
 -0.427623569823541       0.583025446386892      -0.780447848498741     
 -1.020357022403294E-002  1.396111635658827E-002  1.398397496531262E-002
  -1.33342230438947      -0.413125864035233       0.475710400900897     
 -0.267991182503342       0.438597900140575      -7.595118600784503E-003
  -1.05685925836556       0.710105741575365       0.407821440846076     
   1.14755389716753      -0.215458161482351      -0.110508819348327     
  0.117821262470478      -5.971996312966926E-002  -1.14144377927701     
 -2.110441713674443E-002 -0.427885002260327      -6.152395164756394E-002
  0.541697826956718      -0.186730644643813       0.571334538049237     
  0.671824604990880      -0.461719458970197      -0.138325677912487     
 -0.133996595764051       0.907884009143765      -2.005967563905547E-003
 -0.158364407475495      -0.756846663610304       6.915322597156427E-002
  0.562424660982036       2.089359471597635E-002 -0.630816354956455     
  3.628138747256426E-002  9.095812430909986E-002 -8.404870087055773E-002
 -0.876620963151420      -0.360340481914205      -0.159274379031055     
  0.580835971880423      -0.606150687366977       0.387387474843252     
  0.376120004652174       0.269892348178662       0.320059185695179     
 -0.828282330459135      -8.637511902234550E-002 -9.742517672143657E-002
 -0.901162565672226       0.316292256796316       0.293015485693629     
  0.467723783091469       0.963184350562806       5.745991073964967E-002
 -0.268558007547534       6.284238285925518E-002 -7.129878076105908E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8172135218036       -11.1558670017290        4.02017470611011     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.55956539041794       -20.7946373151042       -8.21521172938292     
**************************************************
     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
--------------------------------------------------
  3.034880714348215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08011776653082       0.128425006490106       7.125468476380456E-002
  2.857828463145370E-002   7.89103909417431       0.277770464909258     
 -2.330093969270962E-002 -2.406214590504481E-002   7.81086807987532     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21551786543932       0.823973885433272        2.85865959260817     
   2.16100665508005       0.556803221284886        2.70623896980490     
   6.31081970255792        4.66700691078104        3.03955753882931     
   5.83446727481450       0.449939354450221        6.79001662443933     
   2.15039273644446        4.68983501822751        3.01243956893186     
   1.78425284154079       0.301936271299079        6.70620342993056     
   5.71140362588580        4.39421100648284        6.87053239897646     
   1.67286363000536        4.07069852244538        6.94175486367807     
   8.00375289022167        2.63231018145733        4.85059954465248     
   3.99705195398570        2.53160229879972        4.88065557343261     
   7.89933898161988        6.48624422864942        5.03245810489830     
   3.86909172561089        6.50418848322990        5.07942666681688     
   8.03756680361578        2.52939667113398       0.892496775226902     
   4.01915807679717        2.50778476945143       0.956042513868641     
   8.08050050012276        6.55141814680133        1.13101769579431     
   3.98400958144883        6.51036484081274        1.16330551854695     
  0.217737503174624        2.02006068084105        2.69574873876296     
   7.71540796170982       0.490287814596168        5.15145175953061     
   6.10131171463720        2.78005379204929        4.54788392637711     
   3.65576875786068        2.88307618022354        2.90207142031921     
   4.13536615383130       0.559207900625514        4.41554831314486     
   1.93578870648475        2.40372892757140        5.03300610330699     
   7.84437978777072        6.95348731996322        3.10117345338282     
  0.133761243101804        4.57451589319904        4.43153842891826     
   5.67822054978245        6.34979431202970        5.14374084417867     
   4.18427823245899        6.02839791475631        3.05923125470762     
   3.65794897933476        4.58456875837511        5.43221235075216     
   2.00382042026415        6.70497800570940        4.66697883922047     
   7.59138380214123        2.95493598049098        6.80415503454875     
   7.62533194979428       0.489480523006795       0.493166418042323     
   6.14474742604378        2.71989844189455        1.24703074865018     
   4.37794676804219        2.25361438193379        6.87677344108892     
   4.15019320770613       0.624834230002172        1.33987390618078     
   1.84553776152817        2.04468010289485       0.547000470673807     
  0.197626625202837        5.85941341004303        6.91366712976482     
  0.207420489928383        4.40976699016038        1.33679054851410     
   6.05613993297974        6.29379384394963       0.852783345392943     
   3.84025445818138        6.96616752229645        7.18763112874689     
   3.85011162282876        4.32394699522818       0.501839418603316     
   2.00236352753719        6.67706416981383        1.42402657439993     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.932533986976     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.780585562114513      -0.583474133187162       0.342617793153239     
 -0.161756874542040       0.847987468259190        1.46438580362395     
  -1.00082824852475       0.286028286139785       -1.16477076579464     
  0.262018179902546      -0.524407581118948      -0.600558689456154     
 -0.302009296871791      -0.423224122506117       0.479792138809357     
 -0.415552758825277      -7.869329900405912E-002 -0.926901606596953     
  5.970922935719358E-002  0.925307630137507       0.329787627334716     
   1.33299283546134       0.954022249904366      -0.850152976726611     
  0.647119855076602      -0.761954219272236      -0.197628838929467     
 -0.451459953006199      -4.297640311483698E-003 -0.455216333696652     
  0.846967729062943        1.06304799910454       0.437441735880712     
  4.983828426132307E-002  2.479804961420276E-002 -0.765378511268758     
  -1.12617033793321      -0.142352552114481       0.839569821252307     
  0.140476046449918       0.150782766898282       0.684956620322743     
  -1.00938673057000       -1.03892151891097      -0.214033011223719     
   1.21044224135507      -0.715111185320143       0.664760518056385     
 -0.165344143576945       0.170716786455335        1.02752020487930     
  1.877137954486867E-002 -1.563864251301493E-002  0.402737852202538     
  0.104753354966346       0.175780893055646      -0.200777521393175     
  0.203406173424263      -0.221604318260469      -0.476641660010826     
 -8.090227438586552E-002 -2.249809425618917E-002  0.375975543352204     
  -1.64003028244442      -0.516716021296069       0.845492295925105     
 -0.426852990576092      -0.612760093449032      -0.122654364094978     
 -6.166094689187145E-002 -0.664917953680294       0.215389337470612     
   2.04397139871717      -0.661973569761995       0.827396483645585     
 -0.217311419076674      -7.978581695363545E-003 -0.865458769453823     
 -0.100740932406993      -0.164218642582077      -0.361378747022102     
  0.441259383871629       5.683421323445773E-002  0.573657367059284     
  0.967254797955302      -0.496959206654672       9.725585809591049E-003
   1.20919222413766      -5.895236212653230E-002  0.169342591108863     
 -0.225549887435744       0.294454405668808       0.206376762501009     
 -0.316684981265923      -0.266077609900596      -0.698278875866100     
  0.647300743571388       0.221166169272558      -0.132961074296375     
  7.010652804409129E-002  0.304144280164594      -0.462770918260723     
 -2.032983310193615E-002   1.21331095768323      -0.505791753372027     
  0.526122007600543        1.07855544351277       0.301615266011094     
 -0.547848138605439      -0.465576282960584       0.185863068740998     
 -0.661206018461165      -1.708304755430531E-002  -1.50924329932297     
 -0.900834989962603       0.836930173293326       0.912125650142454     
 -0.151107931325486      -0.176637585343150      -0.769980863288161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.715094344695120        16.0649875138146        11.8222776098216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.819655912934753       -16.9563881676620       -4.87077987272882     
**************************************************
     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
--------------------------------------------------
  3.034880714348215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08352347419150       0.121288275638553       6.288469770696176E-002
  2.858053356348079E-002   7.88806918555597       0.273289657356812     
 -2.330809767412436E-002 -2.406953772681773E-002   7.81326755600447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20601020269425       0.832518594731839        2.85429443835116     
   2.15330999143697       0.563047065149142        2.70909569411522     
   6.32261126776259        4.66083792477238        3.02841619465414     
   5.85078286920578       0.447574196628771        6.78036246440807     
   2.14478660166657        4.68490109496390        3.00371717755913     
   1.78573206117454       0.306615677778918        6.70034323793036     
   5.71079509680488        4.38758532347477        6.85647969419231     
   1.67427351339260        4.06674439258539        6.93651009118874     
   8.00510147134856        2.63274902397756        4.85920089708723     
   4.00464910204399        2.53032468251371        4.88049259732174     
   7.91990549208631        6.49318188928735        5.03565968247822     
   3.88011881817511        6.49986101527283        5.06736339577461     
   8.04720383153735        2.52215716354726       0.909701106209641     
   4.00805652398169        2.50415705765272       0.950182403519112     
   8.05468213917719        6.52784085916562        1.11901295400823     
   4.00007365398647        6.52894350626408        1.15174278269591     
  0.238829966324924        2.04437110730161        2.71532049947602     
   7.68666106549779       0.525441011691167        5.14492176004832     
   6.07506837602827        2.76037022233028        4.54290856257359     
   3.65743563443670        2.81908485660404        2.89682340673995     
   4.12593332628716       0.582762143271433        4.41075442420646     
   1.91905346926116        2.40243762217913        5.08905072057700     
   7.88140536197381        6.93268884105630        3.10049274810887     
  0.226884171223302        4.49335255951242        4.41860920765003     
   5.67328112816418        6.36807028148327        5.12851614668706     
   4.21178429225884        5.97721561801747        3.08037223586193     
   3.67961691531292        4.58092268040196        5.44519758719953     
   2.01467820666570        6.70293046146854        4.64053578316134     
   7.56407673004436        2.93898794305348        6.78470573427889     
   7.64978948118795       0.457606539247112       0.486754870108707     
   6.14368596913670        2.73903012422528        1.24120308436558     
   4.38243189260046        2.23092251058964        6.86488810037279     
   4.14730339312864       0.642318594514679        1.33306666962298     
   1.84645178373320        2.05057797107359       0.533382436532582     
  0.174995018343379        5.86285372361341        6.90353998266195     
  0.189691384443877        4.46217305294884        1.33754148698909     
   6.04198597731538        6.29172190338197       0.840575173524101     
   3.83448870620228        6.96510063907651        7.17074141898709     
   3.78857197944433        4.33993561485004       0.525141518833353     
   1.97945360384790        6.69430610073531        1.43160485231370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.090150723860     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.595063845256440      -0.648754916290929       0.373262401104676     
 -0.190901519178345       0.807409184421699        1.35298406866027     
 -0.820430908085706       0.241009519192418      -0.999777468073932     
  0.260228675933603      -0.461942595775718      -0.537669570296770     
 -6.123025029302205E-002 -0.403513246915427       0.200988827788701     
 -0.426893521056866      -7.034605738240347E-002 -0.731631913945442     
 -9.268123356567250E-002  0.875401455468345       0.605299901242287     
   1.19130736747218        1.03354590893526      -0.775116295732046     
  0.490604856603444      -0.890040792565417      -0.265908203176219     
 -0.630631153028459      -6.754799644946338E-002 -0.491283969271682     
  0.894261703563832       0.368912624910284       2.882272573493820E-002
 -0.219749302796291       8.541557523729572E-002 -0.770590615177762     
  -1.17216280932963      -1.990648096010260E-002  0.351034988192640     
  0.115227705838696       0.419249142158340       0.603615977366288     
 -0.566524688870542      -0.769587021846955      -0.140386837723908     
  0.791022169795399      -0.956341571250883       0.846589743332478     
 -0.328501510003986       9.834398047802648E-002  0.900558869270037     
  0.221322425365031      -0.114414271896836       0.277906139964968     
  0.671143653026156       0.410400214517518      -0.268075920695672     
  6.136687468920288E-003  0.161429738389808      -0.295097816867191     
 -1.795893341217397E-002 -0.271548265574784       0.387815346721036     
  -1.54191596603760      -0.671446554791837       0.698154323947402     
 -0.804663732476508      -0.498200456197422       6.873150730656515E-002
 -0.770677757396583       0.282922835203859       0.468484195599058     
   2.34290093530015      -0.688774649418291       0.913508408432883     
 -0.301884143818698       0.283422405656520       -1.17249798109450     
 -0.140757484407973      -0.294899555935643      -0.405344674920135     
  0.463096472448240       3.136045333484009E-002  0.749722884024056     
   1.02983706480095      -0.425198809995366       0.366247687519482     
  0.948868710488016       0.107265441900935       0.129388705443455     
 -0.184606577227578       0.190325358148744       0.338364726371327     
 -0.386753172193336       2.811528624911823E-002 -0.560673654266073     
  0.734403718323372      -0.169137937379589      -0.118424129260117     
  3.811859162942908E-002  0.295974566511810      -0.367494839649693     
 -1.415502345043024E-002   1.12567075455168      -0.648013519414987     
  0.490008515292501       0.780420866156593       0.301299632633749     
 -0.327130735052331      -0.474922950033761       0.230954344810225     
 -0.586193911560659      -3.143008194634864E-002  -1.41744604325584     
 -0.518431031159484       0.523609963280816       0.688299303807278     
  3.375720103402658E-002 -0.262388893750791      -0.900880537614910     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.87694098360125        12.0721678903009        10.6158194084404     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.83058102355514       -15.1942115436375       -6.39904516280160     
**************************************************
     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
--------------------------------------------------
  3.034880714348215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08724625401215       0.111532540234250       5.614089529411854E-002
  2.858335946835263E-002   7.88568134942249       0.269344561576037     
 -2.331354024456598E-002 -2.407515809774775E-002   7.81509199743435     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19525033925767       0.837852358917881        2.85160934301000     
   2.14425854744968       0.569474998880697        2.71384012503714     
   6.33321707189401        4.65361231550401        3.01685631184829     
   5.86704009515052       0.442121477494601        6.77071655328721     
   2.13843871414038        4.67923729372777        2.99526613361894     
   1.78634038504727       0.310528400488968        6.69327975423087     
   5.71079088704902        4.38011752458839        6.84302505497911     
   1.67764464344963        4.06316533280907        6.93022150374029     
   8.00816891771203        2.62706144678255        4.86767362913001     
   4.00811340520078        2.52948794997539        4.87834969592395     
   7.94492575210390        6.49972724150677        5.04290837574689     
   3.89275767790457        6.49618964787911        5.05077369754576     
   8.05236397104213        2.51256283429081       0.929255179331824     
   3.99690423727346        2.50047514724342       0.947663106019116     
   8.02539413052951        6.49871110870930        1.10741439792641     
   4.02060295302593        6.54214437378107        1.14480389273307     
  0.256539458427235        2.06794349593118        2.74387629294892     
   7.66453719676126       0.559838013007015        5.14382294412848     
   6.04451212352391        2.74145987732369        4.53560366068406     
   3.65943120565722        2.75945457838736        2.88662648782203     
   4.11421476419384       0.601654552793687        4.41135654330702     
   1.89118786712251        2.38897966504212        5.15277686508092     
   7.90629392462973        6.90541222796441        3.10135726680139     
  0.309531660455821        4.41857823985358        4.41561266244249     
   5.70657118089363        6.37402153367880        5.12950867937648     
   4.23308666330508        5.92723074413231        3.08681040831842     
   3.70056795514038        4.57072604184390        5.45451332263475     
   2.03047288443131        6.70115253549403        4.62739805086508     
   7.55255827494493        2.91561400894129        6.77311074547441     
   7.68624482791530       0.433103600057485       0.487122041477453     
   6.14345492216170        2.75755254174965        1.24117237814783     
   4.38172613999032        2.20674645472780        6.84987433811666     
   4.15799111737044       0.653601409573680        1.32587551706949     
   1.84664418443014        2.06013779253935       0.514120960899177     
  0.149604663190862        5.88296806218648        6.88346076293531     
  0.177679859308974        4.51804233127564        1.34381917663029     
   6.01885935939701        6.28303989726865       0.833660568392783     
   3.81916790231140        6.96197871482719        7.14022750117025     
   3.71875059152414        4.36210879594770       0.557771500852278     
   1.96127742560624        6.70513144595816        1.42741707171212     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.234605846177     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.483162005854426      -0.663129453027312       0.419319689677394     
 -0.169188757358750       0.693018256095694        1.09023740339728     
 -0.759327515430414       0.184521419985672      -0.808259749946999     
  0.210662710909153      -0.401380733219436      -0.420375869295063     
  0.250794609279636      -0.336509395959726      -0.169356141424268     
 -0.419267360042231      -6.792848627951435E-002 -0.471678755933434     
 -0.192627486969748       0.777688381249044       0.800417822165702     
   1.08041191533507        1.16162243440211      -0.639323995122768     
  0.379567878747080       -1.07804415696886      -0.296921852222080     
 -0.782170408049005      -0.125895555414411      -0.477657460957667     
  0.744289994467769       0.119088970980306      -0.335917524241793     
 -5.581443072823884E-003  9.986480156213925E-002 -0.629629687910372     
  -1.07827870091977       4.434478497878421E-002 -5.009316705137300E-002
  5.994254987028789E-002  0.686545362118048       0.445115048022026     
 -8.027746300899222E-002 -0.181578492712659      -9.384007226170353E-002
  0.270779510066588       -1.09578916722107       0.659177599539937     
 -0.435634730568821       5.183062432048976E-002  0.645722313872961     
  0.420073156565190      -7.028171221859655E-002  9.930194258526039E-002
   1.16600964713154       0.630588849157839      -0.306790172011828     
 -0.208661060185205       0.493284962511945      -7.397868754415715E-002
  6.887083945910145E-002 -0.516412622937226       0.336840490087568     
  -1.26913121258456      -0.802947196805022       0.445800160029286     
  -1.01280762511962      -0.423556717647260       0.168589622455073     
  -1.32779311275347       0.725238616907557       0.667162039967374     
   1.97949751951966      -0.653240207411818       0.861353844089879     
 -0.291570744845995       0.508027340080853       -1.24494142487468     
 -0.178682062592974      -0.401758935187798      -0.467848221749893     
  0.341286934365541      -2.828325980770659E-002  0.808341296134464     
  0.911619791000896      -0.252662305014028       0.676715228158909     
  0.549890465441764       0.287176839198824       4.721255204837129E-002
 -0.175335723910840       0.130359396605354       0.428881968253450     
 -0.412428790405445       0.301661125218149      -0.371213152305412     
  0.727705387176444      -0.474904380810349      -9.644690491611872E-002
  9.296000348595661E-003  0.282130438309300      -0.163859566045493     
  3.506048476900107E-002  0.906522973367415      -0.505551215321777     
  0.434332767518100       0.121441476740619       0.258429491013978     
 -6.861030483673912E-002 -0.457264980766452       0.214982332554908     
 -0.360505040176852      -8.520492877548597E-002  -1.02722442217374     
 -0.153601908177900       0.137991956988929       0.458332332091594     
  0.224866552021994      -0.257518966454183      -0.858340250444237     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4728654381271        11.6958493678007        11.7424349513060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.25171845630391       -13.8853279275877       -8.04817651264845     
**************************************************
     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
--------------------------------------------------
  3.034880714348215E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11182391474250       5.287574660553341E-002  2.935752976224152E-002
  2.860391087467967E-002   7.87391184175420       0.247670799606541     
 -2.335183208955057E-002 -2.411470087900684E-002   7.82792806987091     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.14469529911093       0.837893395659150        2.86075864808418     
   2.10528919444145       0.607674094509137        2.75452755623579     
   6.36638817422060        4.61268322525718        2.95704427954071     
   5.94386633711902       0.401780141033150        6.73069131252106     
   2.11738723202272        4.64869731514745        2.93952012674305     
   1.78272767375983       0.321729709632806        6.67048253641209     
   5.71610585078826        4.35266907167804        6.80173506303844     
   1.71054206204844        4.07414126701030        6.89088976591307     
   8.04656606222074        2.50411393811092        4.90684761108218     
   3.98155624501928        2.50664503539647        4.84713622393792     
   8.09929673970322        6.51791489424727        5.03888758919944     
   3.99848215316866        6.46287623770136        4.95662595552742     
   8.05137003236964        2.45868286515555        1.00608090036133     
   3.96013152719850        2.51650498280741       0.953287682367640     
   7.90817862204740        6.38163438248198        1.04274076419745     
   4.09333464377352        6.52744281809988        1.10679235194682     
  0.253397703333251        2.14072586272736        2.94114107975831     
   7.67904364634424       0.702209755879417        5.13318831712144     
   6.00775079855773        2.75561055828006        4.50709865147130     
   3.60317763206031        2.63317987692682        2.88009453585087     
   4.08360848926685       0.581724415650291        4.47656274252290     
   1.74919765381816        2.17298009713989        5.44544602660084     
   7.83504065575383        6.73468740577776        3.11275755837356     
  0.393404802415209        4.23618907579486        4.55499519532326     
   6.14599706601701        6.24595098159977        5.27849855497858     
   4.30024453523620        5.84572108731918        2.95691463622689     
   3.75362001766946        4.40599428027292        5.39314495233497     
   2.06697689732919        6.64422934922251        4.69947916841050     
   7.61462554920260        2.81555489192414        6.83990573360936     
   7.86488459619476       0.428378523681168       0.489765378314481     
   6.13735828373948        2.82093356791104        1.33824416947256     
   4.31622878685547        2.16035744907706        6.77808477623327     
   4.32523396099040       0.580147261471098        1.27774855614410     
   1.82359403279109        2.14663149580412       0.469046303475868     
  4.220819861442571E-002   6.07079592862980        6.81709663217445     
  0.187103973574080        4.54783456655307        1.39561851133885     
   5.90432174532229        6.15309250665829       0.815769145403389     
   3.77944667961755        6.90517402850481        6.91125636758982     
   3.44503983005676        4.42978587475279       0.746064142016069     
   2.04109908844118        6.71826322142047        1.28814589104581     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.246342888895     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.134804576698073      -0.550591908423535       0.616533663930989     
  3.591511891943827E-002 -0.525651987450740      -7.621273394010808E-002
 -0.444212419440673       8.989249974573754E-002  0.635982481031012     
 -0.264078873023108      -0.123614923570812       1.964102724523800E-002
  0.235195963656513       0.231660123904504      -0.355322478654008     
 -7.149150463890645E-002  -1.18511481094243        1.08499685766400     
  0.398077694002451       0.175870808149141       0.452060269354695     
  0.214437429377464        1.39700604835829      -0.144213114225415     
 -0.290958618902036       0.249184051630576       0.190071836511968     
 -0.388436532346306      -0.540820405662430       0.152982915226697     
 -0.302258826115686      -0.611776779917318       -1.13734939799462     
  0.569517831750928      -0.378901683582073       0.257190703286156     
 -0.266850575586003       0.301569772321133      -0.857498719313777     
 -3.470234474233449E-002  0.172189607115090      -0.221769263856550     
   1.50353701250988        1.56567819864194      -0.110859545952956     
  -1.94911831901235      -0.907882418622130      -0.485665879244360     
 -0.118711760514816      -0.346101120866855      -0.386130255085615     
  0.113727832483435      -0.684506690648577      -0.158673586811582     
   1.26741009317643       0.278977495075162      -7.702967162090280E-002
 -0.555951224295732       0.561666581971274       0.764948156978579     
  0.671144835923774       0.771615326973995      -0.486645294439638     
  0.188050404843253       0.608277999650631       -1.52567506545321     
 -0.356680218985441       0.227806032459573      -0.277052521070651     
 -0.627071193464869       0.619211910087886       0.189175900434844     
  -1.04285647691855      -0.186703432300449      -0.339777313438222     
 -0.271674612898911       0.873884147429413       0.652084072365463     
 -0.183797639563357      -0.661966097961835      -0.632618648220832     
  -1.28439297292078       0.134553617116790      -0.262299566434778     
 -0.183561048135258       0.355981322278790       4.503008397371751E-002
 -0.994866117558149      -0.392393524472258       0.348754614773266     
 -0.337784197186010      -0.330160462060327      -3.994635195240445E-002
  0.131111315600214       0.434494858251759       0.150957971304262     
 -1.298869534479406E-002  0.126705395564152      -0.157592584773630     
  0.257821422321427       8.571946218291944E-003   1.01581121935509     
  0.920984245548876      -0.220494749992766        1.14136816983592     
  0.240195279425524      -0.513500913059661      -0.352833804814923     
  0.602282571965683      -0.212373101377415      -0.419681167905702     
   1.00374655613654      -0.607979616355383       0.610773720574958     
  0.957517806114843      -0.552110402988443      -0.438634718867618     
  0.802374386167140       0.326439914241196       0.605966938347778     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.8028068182957        18.7651657185838        5.83988999948250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.03474549251505       -22.2677891792256       -2.30353926532440     
**************************************************
     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
--------------------------------------------------
  3.094451809235276E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11895492267488       4.010843242671686E-002  2.396338557140437E-002
  2.862567721710815E-002   7.87366462130821       0.240036175994490     
 -2.336004468491171E-002 -2.412318176734494E-002   7.83068107038510     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.13505602846513       0.833451946769187        2.86412324516001     
   2.09725766140217       0.616516193962392        2.76150905763536     
   6.37221694021367        4.60611946100196        2.94456746175319     
   5.95733048577467       0.392856319834795        6.71987755019335     
   2.11488597668569        4.64393521807681        2.92326950265709     
   1.78183403461471       0.322937914555356        6.66830936622468     
   5.72077302116368        4.34873604597828        6.79684960595004     
   1.71975085990150        4.08492100720550        6.88154178743374     
   8.05232101643424        2.46752688367180        4.91163433203099     
   3.96865098123548        2.49707079531249        4.83699787546270     
  1.435921548449786E-002   6.47926226814240        4.99737276952211     
   4.03550628392668        6.45445391960308        4.93621703006879     
   8.05305789129075        2.44869204140864        1.01244586052447     
   3.95519558264588        2.52571639741311       0.948442585841010     
   7.90157327915947        6.37703254751869        1.02193723141122     
   4.08748217748433        6.51090576111566        1.08683739130980     
  0.238454540741976        2.14105018080800        2.97456192154642     
   7.70850628675200       0.704873609482264        5.12445644770105     
   6.03728525157151        2.77783948692786        4.49750332254606     
   3.57286344153434        2.64511102241645        2.90437487113723     
   4.09730912844305       0.564077125936659        4.48295804888726     
   1.73982513404910        2.12308261379238        5.46217544788968     
   7.79963831639820        6.70979791425016        3.11135384379367     
  0.366188592465479        4.24592631435753        4.60214073066946     
   6.21655081218988        6.20531228446767        5.30540771955810     
   4.30843182493213        5.87242322431507        2.93369293375343     
   3.75826130845481        4.35920110107703        5.35602730563043     
   2.04339340119825        6.63606212912053        4.72262876256932     
   7.63000506729346        2.81530348861305        6.86443316935168     
   7.87410719265388       0.435544151008994       0.494909443802241     
   6.13887656430056        2.82151972439045        1.36172902080528     
   4.30496765790672        2.16937417829510        6.78124823267743     
   4.37338747592976       0.551350720236562        1.26969863334373     
   1.81552447176635        2.17034035173075       0.488503081756568     
  4.077410373962434E-002   6.10657901002641        6.82901874310474     
  0.200067343888504        4.49569474379011        1.39866104580654     
   5.90087187243758        6.11449981482593       0.800910096192794     
   3.80833265199280        6.87223660945203        6.87218849952419     
   3.42224321346807        4.42232427391543       0.774978919771274     
   2.09752709682780        6.72933035829918        1.26731701857094     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.253605895552     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.115879176937277E-002 -0.594933716846811       0.582440289923854     
  0.127395553308606      -0.695337225744020      -6.755820849825674E-002
 -0.349276443922819       0.202760073535713       0.827368416547336     
 -0.366514715787607      -0.160583727648386       0.133775853213626     
  5.150927417932782E-002  0.316974489360224      -1.532957780935390E-002
  0.154831114082619       -1.68768896352920        1.40658749868188     
  0.536138434976471       0.126142481790597       0.310249577700861     
 -2.393499261637211E-002   1.32785986103088      -0.219752757385863     
 -0.294421849961986        1.33429473998734       0.233375217380933     
 -0.101142162762106      -0.599517160724102       0.343400781502951     
 -0.419014827675660      -0.904848061950980      -0.821238300982123     
  0.230955308290092      -0.506335135726926       0.211580524662191     
 -0.197953666375936       0.409413962064496      -0.867012512408766     
  4.553320982377588E-002 -0.151154007178457      -9.913929054339536E-002
   1.52483319287492       0.995219155924654       2.978210249571667E-002
  -1.64372043549344      -0.731712835954154      -0.471880190925012     
  4.832331979188222E-002 -0.420376997609041      -0.512118405913649     
 -0.249962110233005       -1.21369966472929       3.348061922534235E-002
   1.02079696222857      -8.319523331878366E-002  0.113423994057265     
 -0.440589685704916       0.300460479278518       0.505097497094636     
  0.694687976500178       0.980138158670926      -0.593773442938879     
  0.178147212752568        1.24464296284032       -1.79048473911243     
 -0.108612782687684       0.313141338204319      -0.617884096612433     
 -0.225030027607138       0.282343382833703      -3.893570761072889E-002
  -1.29938631046749       4.169288090396921E-003 -0.522553948635199     
 -0.298441881730295       0.738302233397683       0.948310507975509     
 -0.253663564064717      -0.261976487915008      -0.525556404615048     
  -1.24541046622024       0.240953672459229      -0.461943987165196     
 -0.227933414992489       0.225911573652359      -0.264796924226184     
 -0.948330848192304      -9.168154657896488E-002  0.419626793073345     
 -0.296041648638137      -0.491679491046521      -0.232016251045122     
  0.220572006908400       0.279536024076894       7.714536117977665E-002
 -0.237670020854148       0.275614751337800      -0.251106784767643     
  0.251147462550893      -0.146754915576242        1.02989618935824     
   1.12952248031472      -0.213298001791670        1.22409919151344     
  0.203229493846313      -7.056928236627191E-002 -0.451038358209452     
  0.215436916218710      -0.156461759211676      -0.469362085570567     
  0.894963584637148      -0.538757909941034       0.736331227277452     
   1.04110835612038      -0.261266324389417      -0.594291385573778     
  0.705624696919386       0.393351348686447       0.720788567892871     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4206688850930        19.5615563671218        4.24282902949370     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.2191999653890       -25.9791348689505        1.26501848432262     
**************************************************
     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
--------------------------------------------------
  3.094451809235276E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12606488554617       2.722716707410869E-002  2.068481469316205E-002
  2.865440736298316E-002   7.87449893088467       0.231414298341300     
 -2.336695229037736E-002 -2.413031503376497E-002   7.83299661627096     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.12559807517783       0.827186936529505        2.87027358571369     
   2.08918182301720       0.624827241813899        2.76730220944112     
   6.37803361381396        4.60151535274889        2.93445493102817     
   5.97115936309878       0.384529117712070        6.71112167503252     
   2.11359764995707        4.63923789740133        2.90728037304110     
   1.78077620395598       0.321848837254814        6.66728564719525     
   5.72683883233199        4.34453778356783        6.79344700298687     
   1.72895274933711        4.09823743392276        6.87205090869125     
   8.05538033904092        2.43595149608330        4.91845876974785     
   3.95593775367368        2.48480458696233        4.82724499887968     
  4.011048138444397E-002   6.49132934550470        4.98111072984812     
   4.07351950240856        6.44423681534906        4.91571326945664     
   8.05365152856216        2.44077390414969        1.01694180133857     
   3.95027918727724        2.53511734219428       0.943657056107596     
   7.90298030479289        6.37583703306964        1.00081187855426     
   4.07219277309753        6.49076168927726        1.06487147258388     
  0.225564387600218        2.13302994009844        2.99629574720864     
   7.73248280458757       0.685352453753126        5.11326093107040     
   6.08097346516646        2.79803909706538        4.49102396536440     
   3.53496203007248        2.66249584624504        2.93513029091614     
   4.11851896024677       0.550877772832953        4.48532725190220     
   1.73679626735551        2.08831950454298        5.45732551539293     
   7.76110234886119        6.68957180344515        3.10742965124029     
  0.337182526767082        4.26956658250241        4.65035149092456     
   6.26568664329516        6.16636790252837        5.32694465588538     
   4.31381178233888        5.91076112802128        2.92397109549710     
   3.76071491951901        4.31510896090187        5.31636722706362     
   2.00417620292790        6.63149554108119        4.74023028695931     
   7.64540788478044        2.82032567447893        6.88916190178144     
   7.86913399274931       0.442919889197339       0.505484959359994     
   6.13708991754666        2.81266006366272        1.38208231130636     
   4.29881398080635        2.18162237377354        6.79009111772451     
   4.41480996606009       0.527077427979266        1.26005812802288     
   1.81426440231591        2.19070237715951       0.522970593706951     
  5.964458756956440E-002   6.13962403576071        6.85226455587541     
  0.214880627556935        4.44018467163045        1.39621402209734     
   5.90174441102030        6.07265041061140       0.779669930429600     
   3.85103186848616        6.83090292156889        6.84503873005841     
   3.41675421486709        4.41075948845439       0.795439984312365     
   2.16247203042910        6.74557617261506        1.25801028806494     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.340277194802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.531440091385350E-003 -0.642603119293705       0.464144208394207     
  0.211750258757989      -0.716179877648316      -4.341481007309230E-002
 -0.315529487917243       0.285405926821366       0.901568264789375     
 -0.505345875839428      -0.214553782988597       0.300304284189376     
 -7.999785777802536E-002  0.341749963111978       0.275175307530526     
  0.373593177208148       -1.89879343296310        1.61862287082094     
  0.623162517885530       7.603693572077502E-002  0.212011139427140     
 -0.215847864631620        1.14305791808504      -0.265315561528045     
 -0.301117464805373        2.14017235512950       0.155683792700363     
  0.137803051442724      -0.641355013104309       0.581347576457688     
 -0.776268831027154       -1.20840619876418      -0.434026061805546     
 -6.332210338692923E-002 -0.547903365595982       0.147584261978211     
 -0.119114514206424       0.433873799085134      -0.828964472008330     
  0.149821246184763      -0.511648343923561       3.739249466775322E-002
   1.32804869820911       0.544779333021853       0.204164612104836     
 -0.876150811711697      -0.542574671573588      -0.403133479738981     
  0.169793569543731      -0.409648353677696      -0.584443442366661     
 -0.458116482307912       -1.41529736901794       0.223002789964516     
  0.665257708664332      -0.406664312914228       0.281478328106389     
 -0.279727217785078       3.957005531866712E-002  0.165361378416622     
  0.629347641616532       0.985386153742723      -0.604279867480841     
  0.205403182621844        1.57119706119355       -1.77824613296871     
  0.154122131522064       0.341004658324177      -0.872081976236042     
  0.107823939331843      -6.981319065933195E-002 -0.247384920052562     
  -1.34403829862033       0.192601370701908      -0.639589439957287     
 -0.302280128340473       0.541771515570550        1.00420709519486     
 -0.335569702533937       0.240087764105902      -0.393986425861016     
 -0.839009848625318       0.341204433936143      -0.563850939785184     
 -0.203995692887868       5.531110136099670E-002 -0.479459431093410     
 -0.764036325505670       0.282633530113112       0.437637578629552     
 -0.197691251623529      -0.546260022884142      -0.358416212708397     
  0.266978448242043       0.116956401190055      -7.315143241668741E-002
 -0.423466869368627       0.347955962900129      -0.332453517615457     
  0.151931565547293      -0.312499835383188       0.862583383789806     
   1.23110754388195      -0.144953876676006        1.02067712062641     
  0.198158177417412       0.242311761311280      -0.439608894536083     
 -4.807234658535820E-002 -0.116822620255312      -0.415117777842016     
  0.596833976357035      -0.399107906482885       0.824676455678373     
   1.01888562196716       0.113582351682276      -0.680404488269307     
  0.219284987967451       0.391602560886843       0.706273211091782     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1794422849534        18.1502362015654        4.46586070465612     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4272545293013       -27.9189167201575        3.52874949810043     
**************************************************
     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
--------------------------------------------------
  3.094451809235276E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13750027868876       4.401125234379173E-003  1.370518446274762E-002
  2.872154381939656E-002   7.87593869635241       0.210627436670824     
 -2.338918164884863E-002 -2.415327059152967E-002   7.84044827224755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10740760553057       0.810924481371873        2.88373023057897     
   2.07744585778755       0.639033409669202        2.77661390578382     
   6.38573093576146        4.59470687255010        2.91484933580919     
   5.99483721359160       0.368742633117181        6.69584449611713     
   2.11108804077534        4.62900040040113        2.87836626512105     
   1.78298599257385       0.313362913384498        6.67553128564208     
   5.73961121185879        4.33616561944025        6.78942564103649     
   1.74466026069941        4.12986937343734        6.85472313612650     
   8.05483935700756        2.40148279356168        4.92882497009685     
   3.93413237924203        2.45633216259940        4.81925811995283     
  7.926446043968884E-002   6.49849578269489        4.94633217872612     
   4.14582966879256        6.42154309198385        4.87615083444188     
   8.05055785411811        2.42856804982561        1.01123210538795     
   3.93978379154637        2.54671317714134       0.933015791577141     
   7.91946115475458        6.37547470872321       0.959560467150717     
   4.03734739732736        6.44792715753201        1.01352603773517     
  0.207244839226263        2.10540100773962        3.00677208053189     
   7.75518995815600       0.586113538578210        5.09581353272252     
   6.17990658003651        2.81910603169700        4.48762339244521     
   3.44395043993853        2.69909727483773        2.98318723329071     
   4.18159198263937       0.551294644688254        4.47716314018524     
   1.74468003157485        2.07307039758918        5.38664804288666     
   7.69371381884153        6.66356896318746        3.07322011024061     
  0.286576872312765        4.32560389202192        4.74025572680475     
   6.30292974003894        6.10311791123063        5.32831934684960     
   4.31529135190613        5.99905887330242        2.93973660465467     
   3.74653979373534        4.26182221247230        5.22667884228206     
   1.90876018008758        6.64106941203159        4.75100166167592     
   7.67033197536441        2.83601426778666        6.93170019546997     
   7.83499343663907       0.469768912232037       0.535196582477053     
   6.12850772048653        2.78299950636143        1.40602603731288     
   4.29930168087916        2.20351544113142        6.81361587246475     
   4.48206703612281       0.496829186428956        1.23111768377324     
   1.82018760819339        2.20769267964118       0.616342807912787     
  0.144385930801505        6.19437550219104        6.91941472433241     
  0.243844824822282        4.36739893724840        1.37479645174798     
   5.90366413728590        5.98714680127372       0.726344626680072     
   3.94368023478172        6.73990854804467        6.82441940977428     
   3.44974919279801        4.39292420162390       0.803360185971176     
   2.27273562679249        6.78389695424806        1.26863638325059     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.476327635210     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.206373060254605      -0.731284854939812       3.290513379054158E-002
  0.286086558901633      -0.476241920624465       5.276891456388669E-004
 -0.443648544104907       0.359834659357933       0.836488631302367     
 -0.801411107223544      -0.253622230755283       0.678916156674065     
 -9.708647076026786E-002  0.324730056884500       0.619749569696184     
  0.579648615325532       -1.30260795094372        1.46606417082784     
  0.520720239181814      -7.773205989761499E-002  8.484217413721157E-002
 -0.336537384482424       0.621887683311092      -0.230770907351448     
 -0.285864512970989        1.96353514434800      -9.955600409866242E-002
  0.271059238700231      -0.438489199506555       0.839960321278837     
  -2.21910093122445       -1.65439474083162       0.139662596059057     
 -0.339818475066234      -0.430884874314051       0.253969758256311     
 -4.997256115432704E-002  0.296525592239374      -0.498075348881483     
  0.406377231713420       -1.19310515412724       0.273523314466536     
  0.653990625060637       0.199604009517873       0.808704384782381     
   1.26662596665248      -0.282784525448747      -0.101596609913559     
  0.186502711797047      -0.180448069085566      -0.642934618981777     
 -0.299023959158983      -0.204550364715150       0.406440747936160     
 -7.908069462308585E-002 -0.746383191128569       0.481325382472138     
  0.172382686747867      -0.458047528334203      -0.267483756659372     
  0.313305234952275       0.531472375476727      -0.336061687359393     
  0.203268629660702        1.08464665090207      -0.918057381792240     
  0.612915236553125       0.229510820791179       -1.02026645696301     
  0.567022993090555      -0.459773124593986      -0.587642961060913     
  -1.05807432618184       0.469466975622434      -0.569825344727781     
 -0.214395501924798       3.950328243313960E-002  0.555493182963230     
 -0.354523023281563       0.953641525379573       1.973150870649338E-003
  0.776704039987910       0.492911210463419      -0.605996068644073     
  5.079119999654953E-003 -0.282084359004735      -0.652888007269929     
 -0.353054145838287       0.439877542059679       0.277240939339010     
 -0.130765229775206      -0.343945347555341      -0.413549617136535     
  0.245488902549995      -0.103718151206183      -0.574688737965440     
 -0.645960470267596       0.410705302084245      -0.427548768044775     
  0.135399932402949      -0.501909177439901       0.154748235396992     
   1.09346015898477      -9.119810264465997E-002  7.201496824893022E-002
  0.123560474848419       0.661317722229676      -0.275614421168881     
  8.032188327797762E-002  3.436594804383482E-002 -0.113721378970805     
 -0.178932830507552      -6.014396368396441E-002  0.580826987183109     
  0.639016029389989       0.791499954459634      -0.686959149321889     
  -1.46954637845279       0.365350124497738       0.448513595907007     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.3063960045211        9.16135155641945        6.72075688852355     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.4355565809910       -24.4935844062419        2.38080920838385     
**************************************************
     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
--------------------------------------------------
  3.094451809235276E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14459526091696      -6.907218103629367E-003  1.080648848982410E-002
  2.875946037785655E-002   7.87655700364864       0.198643374561933     
 -2.340075989394248E-002 -2.416522708025938E-002   7.84432949533206     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09865999483770       0.801696315515212        2.89041420880393     
   2.07108114949784       0.645208070054750        2.78146081339780     
   6.38952010300409        4.59285569104000        2.90681421004293     
   6.00649454703303       0.360001460912856        6.68983351611135     
   2.10957683663001        4.62424496642831        2.86652274860079     
   1.78523800425793       0.307689660124238        6.68413843106517     
   5.74937494002025        4.33054095515403        6.78869567442955     
   1.75235825973970        4.14860692038078        6.84514007664876     
   8.05390380441428        2.39910383316978        4.93426184615098     
   3.92692077550780        2.43862411822812        4.82085009659861     
  8.757217780160248E-002   6.49068935412135        4.93082233540400     
   4.18254367664621        6.40892274066194        4.85649252890894     
   8.05068400720058        2.42168275065980        1.00359620150963     
   3.93645456406948        2.54468135221510       0.927463280868168     
   7.93782246035622        6.37626823255713       0.944284674309616     
   4.02399039474259        6.42196697043120       0.984661210846122     
  0.200209355274165        2.08394320937924        3.00060638333777     
   7.75946547634542       0.518267236857685        5.09652162496429     
   6.22624895486819        2.81759051544593        4.49646925075226     
   3.40331850481351        2.71182486280783        2.99753831075215     
   4.22372867604105       0.561441970890007        4.47045602248509     
   1.75631648031242        2.08689583212676        5.32461668205700     
   7.67023867845545        6.65359044904148        3.03663457132735     
  0.268038754517276        4.36200931094446        4.77603017393786     
   6.29989398077972        6.08300560780371        5.30994189401514     
   4.30937640083511        6.04738464351295        2.96241776736413     
   3.73175464659735        4.25760567662676        5.17888812593475     
   1.86771121824940        6.65581255378959        4.74426129257215     
   7.67915990000252        2.83877749815932        6.94575284882418     
   7.81361364319622       0.490121096057004       0.558176591530772     
   6.12138790158149        2.76374330082668        1.41073662761195     
   4.30666737733307        2.21230400823284        6.82281671782487     
   4.50857331015363       0.490484623900296        1.20913471979347     
   1.82298799971128        2.20336178522500       0.670946272203775     
  0.215456143926797        6.22374982441408        6.95598635046007     
  0.260860749539238        4.35498361059444        1.35752591510679     
   5.91072421680473        5.94515689059148       0.697188960617859     
   3.98857327727847        6.68872802125426        6.82274582800216     
   3.48502724214098        4.39393957349344       0.792805430155974     
   2.30442489571070        6.81123712668083        1.27911108826952     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.415199241012     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.332687407971489      -0.778364799009208      -0.257619400986610     
  0.303094208250710      -0.335658477207240       3.147465346340917E-002
 -0.550485147859783       0.342167072097572       0.706566492921651     
 -0.971617839204836      -0.221356517803824       0.868708510949127     
 -2.335443949899597E-003  0.317928877727694       0.700676932531193     
  0.628418715843199      -0.774114059895716        1.20168731861007     
  0.339433717937642      -0.189489450458873       2.501546688093794E-002
 -0.255592828456945       0.376483051879716      -0.186877376168037     
 -9.109100265480902E-002   1.36884358009720      -0.247947638301078     
  0.184090994020639      -2.903561492564785E-002  0.828934809570678     
  -2.89844092899352       -1.74051561494938       0.235508473918674     
 -0.407589986890059      -0.334898877024968       0.525351606059313     
 -5.718278220398464E-002  0.221735976252842      -0.217596628674779     
  0.508968522053399       -1.40136550097506       0.384261588267021     
  0.344000884126938       0.205467698946077        1.20534610476312     
   2.08287206254372      -0.105536959745409       9.167168816598627E-002
  5.505444443498291E-002  3.757591319411838E-002 -0.724290711656106     
 -6.062098375130034E-002  0.532650308523381       0.395663911116836     
 -0.405516651415722      -0.719752688113912       0.461751473526859     
  0.449821798351402      -0.650802824807696      -0.344548640369661     
  0.106542171037276       0.216137925879929      -9.557063937301127E-002
  7.330731953722215E-002  0.569481955442462      -0.249076315676723     
  0.731457163779213       0.109223755072100      -0.928566608086910     
  0.687069845030669      -0.377553768279041      -0.700844521319910     
 -0.692617975572237       0.512285454483639      -0.453150386608306     
 -0.100365950432262      -0.231927045340133       4.650794300201987E-002
 -0.277681662499090       0.954551847826254       0.221720402505583     
   1.43997364050518       0.540625453751845      -0.570441864366141     
  0.164773905830206      -0.357386098617731      -0.558750911911962     
 -0.190664366974878       0.259038546296638       8.567311578226612E-002
 -6.453827567436708E-002 -0.115276444283945      -0.369731630935683     
  0.183619203790451      -0.158378613871607      -0.862552029652266     
 -0.664812081406492       0.338818428385621      -0.428599520101527     
  0.185151596832002      -0.471681593501041      -0.282041729938450     
  0.870913446017452      -0.162946193731880      -0.406246082589968     
  2.031035557146228E-002  0.711453186953019      -0.192457014407843     
  0.220824649103897       0.154388367425402       0.110398436846113     
 -0.535466497692329       0.142808696977677       0.273371365551329     
  0.349442844390184       0.951998216993474      -0.598972508503088     
  -2.04266348552327       0.276619129182254       0.265768706274842     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.4363649086484        2.61317311834084        8.79490984438939     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.3023484584557       -21.1771494965092       0.258849300540847     
**************************************************
     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
--------------------------------------------------
  3.094451809235276E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15193381454574      -1.771231571476263E-002  7.230185428414193E-003
  2.880384512210654E-002   7.87744230830705       0.184817484160974     
 -2.341281075205631E-002 -2.417767162155365E-002   7.84836914627387     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.09048529795935       0.791586642556189        2.89706266402358     
   2.06522290348238       0.651647164303580        2.78662858650186     
   6.39313811661826        4.59233045835901        2.89875047578454     
   6.01659795202810       0.349992675842688        6.68539050229142     
   2.10741765076111        4.62069503168850        2.85642355540866     
   1.78869414162086       0.301530480844760        6.69307666066670     
   5.75954550423645        4.32486103663787        6.78672950513980     
   1.76106399103838        4.16789980844418        6.83469167437238     
   8.05112187509651        2.40295630767624        4.93628601685672     
   3.92165233714600        2.42262602701522        4.82543206181825     
  8.289879852132943E-002   6.47507487203898        4.91396988306541     
   4.21394058358526        6.39489319244940        4.83879469044792     
   8.04953252269217        2.41627940622803       0.995067806049827     
   3.93460988751383        2.53583043254431       0.923126306638932     
   7.96094208770460        6.37961915017787       0.933885472658405     
   4.02000018595016        6.39526168871559       0.954638217554997     
  0.193593998739422        2.06074763062553        2.98533260088912     
   7.76333396411694       0.449082391068505        5.10023456142295     
   6.26397731929508        2.80638419953062        4.50938217813875     
   3.37644015741002        2.71569048116629        3.00081674966146     
   4.26951457810141       0.570122547097609        4.46464208656264     
   1.77479117918268        2.11119236765223        5.25743202304694     
   7.65717842249365        6.64473876195345        2.98324743493743     
  0.260297641958014        4.40095785464014        4.79994480331990     
   6.29040772670239        6.07122995722330        5.28086276999127     
   4.30079241813410        6.09265906823237        2.98221830444757     
   3.71142764792563        4.27185712276127        5.13481658236812     
   1.84800433850714        6.67664196208668        4.72784666798770     
   7.68963907846815        2.83876017184935        6.95013708287798     
   7.78839406496011       0.510596805357630       0.584588239511835     
   6.11592692766364        2.74474387027704        1.40840384703379     
   4.31782669687799        2.21865308160903        6.82220355444265     
   4.52283006617665       0.490858867041978        1.17847212270989     
   1.82618835138352        2.19203692169765       0.719681721038107     
  0.302493847904128        6.25249994530466        6.98089359371760     
  0.274466936772754        4.35994582517395        1.33621066914726     
   5.92230394697099        5.90430140829934       0.671412187334724     
   4.02344052715607        6.64031292875971        6.82278892503112     
   3.52883537926078        4.40632245889215       0.772171513410304     
   2.30751994078441        6.83901791935476        1.28828620228771     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.385294757762     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.529936172507234      -0.781198299205836      -0.556327388522182     
  0.246808743326760      -0.260622643578929       9.772493128341372E-002
 -0.606393569697884       0.251997329496344       0.578381151338213     
  -1.05374372140669      -0.135675860374469       0.970180106034061     
  7.164829472979656E-002  0.313072033091155       0.779756455712256     
  0.647243956156128      -0.304415432278757       0.897530706130018     
  0.181209713224744      -0.343993705572123      -4.834397641026072E-002
 -0.184328679433148       0.194242039466532      -0.198584713903416     
  0.341790151597214       0.837074429940247      -0.345800370207867     
  4.191427094088886E-002  0.477422768235190       0.719696065965566     
  -2.86415491090217       -1.63259376609640       0.271305200586253     
 -0.550679634436685      -0.229678318047122       0.880740088091368     
 -2.043702709234159E-002  0.199855800707621       1.037454349082751E-002
  0.560656864320776       -1.39822251851078       0.402255809317819     
  0.201970762498801       0.267018599838972        1.37197527072613     
   2.10690155576680       0.234871196296212       0.366569710186951     
 -0.118691553285521       0.229816427235197      -0.864612734825081     
  0.113313543200471       0.738184608178729       0.336446670694803     
 -0.759011618147180      -0.559913298609540       0.349011704909250     
  0.742013884584757      -0.726351264245049      -0.355817429706085     
 -9.252537001143461E-002 -3.476361158392568E-002  0.168745364914326     
 -0.138964834337344       0.113629325838875       0.354395501653680     
  0.724275528267821      -2.635575467422605E-002 -0.779190772005039     
  0.725617013729913       8.869506545630043E-002 -0.817141379056269     
 -0.399614601340213       0.442385223523138      -0.335101931356954     
  4.339634095521745E-002 -0.438263193972935      -0.499986898582849     
 -0.127441774126187       0.714054820959968       0.379323571444647     
   1.53809177957742       0.514874873577924      -0.502082195642303     
  0.286837226261776      -0.400240518911005      -0.286399211154655     
 -9.311064058357220E-002 -3.275461981299038E-002 -0.167687600721941     
 -5.513835800325666E-003  0.117173576177002      -0.305585344154708     
  0.109627179077951      -0.151668665371107       -1.01082791550396     
 -0.630435842004795       0.182577691525102      -0.389995533710674     
  0.192765203071727      -0.343129851376363      -0.661291684630930     
  0.500548178711974      -0.292343087802878      -0.508106509524733     
 -7.368448677127611E-002  0.658355062686381      -0.109033705699038     
  0.317992779849176       0.328272044142263       0.311554870652791     
 -0.729907023668560       0.324484498781122      -6.939864235042924E-002
  8.582412151109703E-002  0.816706687813852      -0.451559954722886     
  -1.85595564182742       1.751809139935928E-002  1.481096394471569E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.7659364099406       -2.69244919949341        9.64952436193414     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.4857333374058       -17.9175744754632      -0.511272569577765     
**************************************************
     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
--------------------------------------------------
  3.162244979062842E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17321137517474      -4.547285237473857E-002  1.873176217990519E-003
  2.895010877689044E-002   7.87615985095021       0.133989952158477     
 -2.344039617881161E-002 -2.420615822239100E-002   7.85761624669606     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.06063327280158       0.750171437757156        2.91288585818996     
   2.04503404085921       0.674758363205336        2.81127237767757     
   6.39057345226791        4.59680137999857        2.87978347011899     
   6.03624693496249       0.324451741112190        6.68501075939645     
   2.09974702716631        4.62093695948496        2.83486919051181     
   1.81089753773826       0.283328011788451        6.72946849691339     
   5.79208242785668        4.29490747994378        6.78158053035148     
   1.78993943683267        4.24648839694905        6.79073902235581     
   8.05152270400689        2.45615338276479        4.93216685222772     
   3.90041918820869        2.39731985956482        4.86119772779725     
   8.16613917514491        6.31587138628069        4.85388577619551     
   4.28484358521736        6.33402889047906        4.81619612696703     
   8.04350550811136        2.41175304365775       0.979124584891892     
   3.95074997730030        2.46299266264706       0.922051083514379     
   8.05273580784904        6.40312370362062       0.944430342370767     
   4.07824502917276        6.32124601944320       0.863918771712881     
  0.139857976269812        2.03077342499132        2.85369968523559     
   7.78740079797125       0.297192976765269        5.13908724700313     
   6.24924886929105        2.73101326283831        4.56790118489568     
   3.43587049114479        2.65413459991939        2.90725042502304     
   4.41061098064534       0.567473989925628        4.50320972869172     
   1.83038739705589        2.20896439538503        5.06997711728689     
   7.67847578379376        6.60093782070275        2.74011092034659     
  0.296641805142723        4.57040916969792        4.77486627424648     
   6.23199055213621        6.06015159122576        5.13537839561650     
   4.29162568816360        6.18670966516171        2.96225926092418     
   3.64329646567995        4.40007090263188        5.02064188855401     
   1.92748856458755        6.77611425272232        4.62402923986735     
   7.74420779210971        2.78517268608431        6.91299153462253     
   7.69579591743310       0.528472971819052       0.646985222814825     
   6.11251004799277        2.73603667095538        1.37313580757681     
   4.35682744156255        2.22104458352870        6.74073964277773     
   4.49378654571163       0.531964028598187        1.02795882180716     
   1.85087767267229        2.12001688118803       0.772342273503183     
  0.631310611177949        6.28604114300054        7.00773358599556     
  0.301744096776904        4.45480866192602        1.21675382087321     
   5.99959547823411        5.82238788811931       0.643432629397789     
   4.03789673318924        6.54260796612603        6.80086336871025     
   3.68289652283810        4.46835624106028       0.666972866742336     
   2.14785548507256        6.87453660682970        1.30091877365829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.139147926973     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.836182925515050      -0.480752060001245       -1.14378121204637     
  0.133239717183574      -0.758174203383544       0.295710911454866     
 -0.915143431268967      -0.203349305358305      -7.756949409631315E-002
 -0.988291826562628       0.316636141723667       0.725036480349143     
  0.622363349416497       0.504426131255343       0.671407650549000     
  0.818891843213883       0.491853930422555       7.723611610290627E-002
 -0.166772834710987      -0.674546339679630      -6.675023408043143E-002
  0.322505557538257      -0.116495987924614       4.963948186249824E-002
  0.962746434912281      -0.578395664736615      -0.703469121407040     
  0.140044364083420        1.08241191503058      -0.473591186510628     
  0.300634638385698        1.90667576482158       0.500962929249898     
  -1.89082100419479       0.365317818537910       0.606841145743533     
  0.362453337105215       1.276911552064815E-002 -0.197295834381618     
  0.471820983804215      -0.455735690715443      -0.210832607174642     
  0.900524999660598       0.321717175359516      -0.367473928544489     
  9.670322449848534E-002   1.67284752399075        1.28173874090638     
 -0.558251474479171       0.852212757467608       0.453394938976175     
  8.388012485233010E-002  0.566757191189118      -4.327718475545589E-002
 -0.591435394306277       0.284861459243100      -0.175117613208535     
  0.983320240448164      -7.353103911334462E-002  0.299634079262897     
 -0.555068722413422      -5.193714974769359E-002  0.630460529698246     
 -0.737938119208293      -0.214289027987348        1.02433561305923     
  0.142787758257306      -9.251865968851457E-002   1.11900533974153     
  0.331690404103186       -1.14394118444538       -1.03143065583222     
  0.466492784936417      -0.300352024762135       0.167716358843259     
  0.495648194565121      -0.684629290633903       -1.00403425395919     
  0.216247682288557      -0.846628571134281       0.532191794294835     
 -0.437575228278059      -0.236491742849722      -0.142342553937617     
  0.269573455629183      -0.111802592860077      -0.133809423788917     
 -5.816309645686263E-003 -0.486961645844181      -0.764980444928751     
  3.080671548360167E-002  0.367866909791406      -0.275294004981834     
 -0.143667256172575       0.213601088446395      -0.140367899250927     
 -0.321572413114931      -0.468544437255814       4.902151592860561E-002
 -7.673585808422013E-002  0.405781440566284       -1.20111637269846     
  -1.31488142851213      -0.741301531739524       2.151869989055465E-002
 -8.754414687068067E-002 -0.245178257218099       0.366925611045753     
  0.238406648866817       0.726308624473731       0.144317630832093     
 -0.358907163965899       0.544345380260494      -0.519556305689599     
 -0.574463555204372      -0.891514077330452      -9.268574110977881E-003
  0.492642623238657      -0.801117206418993      -0.335565283676650     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.8735256796764       -5.48985381147855       0.532759829837195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.8030458569290       -11.1317818403142        5.46814575247764     
**************************************************
     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
--------------------------------------------------
  3.162244979062842E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17956431256158      -4.843207650401480E-002  1.999821296302228E-003
  2.899148977698109E-002   7.87494872879636       0.118546114141991     
 -2.344679561260323E-002 -2.421276671593699E-002   7.85976144486353     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05573923860619       0.739062819554045        2.91273702950683     
   2.04069362579566       0.680002736088634        2.81866685995283     
   6.38760275201474        4.60105675306405        2.87397495311826     
   6.03817090056676       0.321771039644650        6.68913952028353     
   2.09950937607238        4.62545274039553        2.83100829697575     
   1.81889664873840       0.280638813257199        6.73953347282389     
   5.79946396556130        4.28483142959833        6.77907969076956     
   1.79871772674834        4.26693867804882        6.77740684712018     
   8.06375941380918        2.47427643892737        4.92431651719572     
   3.89464195445564        2.40499879890754        4.86771304192164     
   8.14706392909970        6.28647626004053        4.83734158781169     
   4.28456128036894        6.31958956493632        4.81880864101111     
   8.04411852946569        2.41161930132554       0.972473113413439     
   3.96191264689671        2.43749276657852       0.921187770554935     
   8.08431844303854        6.41177988624281       0.949007525265915     
   4.10190851656600        6.31601633066827       0.847840448595045     
  0.106344346390619        2.04860276549835        2.81442237240034     
   7.79998027444771       0.288979903302288        5.15116913263413     
   6.20878508971076        2.71635310827790        4.57706440246838     
   3.49559221546060        2.63027968565220        2.87791699858146     
   4.43454205247078       0.555445203505377        4.54219837849999     
   1.83233275718605        2.22842234542354        5.05278683737280     
   7.69379995089088        6.59471561222206        2.70270247651025     
  0.323613731027864        4.59401837776770        4.73801954435455     
   6.22659269692130        6.05281118886875        5.09460058772972     
   4.30502592938657        6.18770817301497        2.92076442820726     
   3.63743113476347        4.42414356768848        5.00164143139458     
   1.95357579575207        6.80191072818820        4.59227353457476     
   7.76755124144060        2.76606074137771        6.89747201351968     
   7.67428559348594       0.513639676101767       0.636168110344713     
   6.11879382170451        2.75036993428726        1.35820609443324     
   4.36501912008188        2.22542390330882        6.71448931028494     
   4.46860247263114       0.544486050722141       0.992358565161224     
   1.85384471544458        2.10585696257264       0.734887381124471     
  0.683440503307401        6.27115228394797        7.00887407614480     
  0.307182867279647        4.48435503203459        1.18639609925862     
   6.03487998828645        5.83251148073822       0.648881298545578     
   4.02333374453529        6.54260141138062        6.78358066417190     
   3.70659408361656        4.46160127145385       0.640034112553234     
   2.09597461532792        6.85633896266312        1.29440521117229     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.998089130881     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.728807643332671      -0.348545548623381       -1.02688247777343     
  3.743332901834499E-002 -0.787420357975670       0.202246034477185     
 -0.940232702443908      -0.309349336294747      -0.243513521425922     
 -0.882330625123688       0.372886719773025       0.528043126620456     
  0.737389752277675       0.545001786534690       0.449225077384420     
  0.759075917303250       0.584440778000988      -6.221023977158578E-002
 -0.117367757751587      -0.638077149309386       7.755332222202950E-002
  0.427420340048327      -0.309730457716164       0.248400287337156     
  0.442722804465837      -0.741527921649763      -0.704176716146582     
  0.399956522105274       0.804936628141167      -0.746036274586526     
  0.657497857198931        3.03737642711474       0.624088993846828     
  -2.04273274078620       0.612273488058486       5.203641442999102E-002
  0.388686525351499       2.249723452662708E-002 -0.571806313377835     
  0.383372287137115      -3.966596196973769E-002 -0.473525349299127     
   1.04187947500358       0.193661503059518      -0.997020923139377     
 -0.103827269464640        1.53447830305235        1.26232534996757     
 -0.290701111275241       0.725300327451055       0.852061413204045     
  3.157626239005249E-002  0.383929897101816      -0.145289658269854     
  4.969534463001988E-002  0.408392542296317      -0.201808293471731     
  0.658152696032778       3.503582355635119E-002  0.477666105904252     
 -0.572714674984076       7.199152256288497E-003  0.421123293414566     
 -0.680379342746790      -0.198602277761548       0.819271491845135     
 -3.370417591967788E-002  4.413958223216703E-002   1.77113791281232     
  0.270719381413217       -1.83703696510692       -1.01224780889193     
  0.572815143340112      -0.454389674270838       0.325831447940524     
  0.465992459944631      -0.609786305652973      -0.557929071908406     
  0.192291678622933       -1.04780961363694       0.493376103016288     
 -0.633238022576497      -0.391757446724160      -0.114655731713528     
  0.130883683403243       6.688900580403535E-002 -0.114775933022726     
  7.082280646898556E-002 -0.177878642267629      -0.644605584908222     
 -5.018464327546048E-003  0.226375696852793      -0.363022710466929     
 -0.194642764196689       0.292078548977305       0.279582527325836     
 -0.214750088253278      -0.601849193430948       0.205339325386578     
 -0.112646882883718       0.435507710180312      -0.897387860352578     
  -1.60668156036135      -0.616526295287479      -0.150113085379914     
 -2.459793957763618E-002 -0.686447599490391       0.514110404641162     
 -1.961022153853703E-002  0.629723438960747      -0.175855693015324     
 -0.198478806945366       0.425411088038933      -0.313154261157171     
 -0.541104874676701       -1.00042446061044       3.765954071137373E-002
  0.779419029155215      -0.620268319126203      -9.964956175099980E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.1884642360761       -5.40145758852449       -1.79507461124478     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.8091068095751       -9.14457098454974        6.01767300500443     
**************************************************
     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
--------------------------------------------------
  3.162244979062842E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18475306213176      -4.893498661675518E-002  1.978558684986659E-003
  2.903509609447481E-002   7.87476224005045       0.103638234748063     
 -2.345508184225508E-002 -2.422132364408628E-002   7.86253912883430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.05079320734809       0.729890693426111        2.91053646393585     
   2.03613393031505       0.684623091195880        2.82665373248882     
   6.38208085338901        4.60779645280567        2.86864138716459     
   6.03781106307685       0.321897659575089        6.69544835363355     
   2.09967326843364        4.63147088442459        2.82810423285355     
   1.82670060014977       0.279893089631722        6.75036535587375     
   5.80424465817922        4.27502180600892        6.77598394399365     
   1.80770383060931        4.28711705369203        6.76515802177841     
   8.07653794210899        2.49107910161719        4.91536687297567     
   3.89036394110552        2.41727762691903        4.87114198488834     
   8.13113347095681        6.27127591887771        4.82314516771132     
   4.27410200476701        6.30968667381608        4.82104842398712     
   8.04449159992791        2.41397122813948       0.961495440827263     
   3.97324736733464        2.41398534898616       0.918661066597852     
   8.11918992939811        6.42463611426796       0.950938498860434     
   4.12419703288211        6.31987085047127       0.836546092109478     
  6.793446241466511E-002   2.07733890414576        2.78900933689368     
   7.81521823564253       0.287926220016704        5.16120585705353     
   6.16607404441548        2.71052819131434        4.58467525086374     
   3.56341336576751        2.60777824871817        2.85081487331440     
   4.44915816257237       0.535986679632676        4.59332567521076     
   1.82706787499849        2.24616433612438        5.05184607258976     
   7.70677746383021        6.59542560586469        2.69505025727054     
  0.352694535254591        4.59365179997737        4.68686925560072     
   6.22943236559062        6.03808760650960        5.06105538232296     
   4.32090972604631        6.17898482880667        2.87028174422026     
   3.63384169656021        4.44154579665942        4.98772248942154     
   1.97012857869092        6.82516370976236        4.55973949591770     
   7.79062998761197        2.74822205947492        6.88372447331631     
   7.65436093480545       0.491250054881144       0.615289588617551     
   6.12556648818720        2.76670990709957        1.33977875043910     
   4.36979750896037        2.23644722120648        6.69768554950953     
   4.43869080014332       0.552928331508125       0.961005774592927     
   1.85400316538910        2.09405098758787       0.683784645294538     
  0.709438274741278        6.24887959573012        7.00980617245380     
  0.314833242679231        4.51311128890659        1.16427146078672     
   6.07699665908035        5.85666672535670       0.654086715648156     
   4.00407578821709        6.55442251114454        6.76227528212698     
   3.71817780648817        4.44153141935745       0.617625658020999     
   2.04499243210430        6.82934824784425        1.28821801860898     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.969220755367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.619314365480962      -0.179199941773637      -0.828526762274539     
 -0.118926568406918      -0.723786566477875       8.648494589640565E-002
 -0.888384047510682      -0.431876942105421      -0.405569353175779     
 -0.784401274057728       0.403535990612873       0.306553906315697     
  0.774099841220310       0.576824195993202       0.201706359431760     
  0.643348747099513       0.605356155304054      -0.196584486594621     
 -3.235211486002535E-002 -0.594181700702677       0.246768332619469     
  0.502892725150866      -0.571123027255476       0.434800690107453     
 -5.957524457425364E-002 -0.839618106164076      -0.670451825806489     
  0.638109625490003       0.472937239438130      -0.886466663282829     
  0.956565471614549        3.36361310287952       0.661100372154762     
  -1.97981831347542       0.844674585536307      -0.384028542472613     
  0.381434567642846       9.252178813381148E-002 -0.873843103702331     
  0.271831290084325       0.439865620075268      -0.744255681416258     
  0.908466405056011      -3.763017095726330E-002  -1.13942511166150     
 -0.234478494465938        1.16927792246699        1.09016508847547     
  5.689452765902150E-002  0.461508986732153        1.14204334481025     
 -4.331183176066181E-002  0.164457996762535      -0.202284280479578     
  0.536910776650423       0.461668337722708      -0.218021556948334     
  0.288379351592945       2.628312514937867E-002  0.698142373490250     
 -0.527056219257240       6.203415343288963E-002  6.205382863111595E-002
 -0.435382937519616      -0.256016095342745       0.566442950575774     
 -8.353340412335346E-002  0.177841792712890        1.86195098056793     
  0.146741821615939       -1.74845687703214      -0.894672908845349     
  0.489015882957217      -0.509888344201623       0.453968601303121     
  0.372358805261260      -0.474191741553025      -7.018695890559690E-002
  0.181455769638958       -1.11012529452780       0.426986244311363     
 -0.697806774347152      -0.497315222286673      -8.092314147828024E-002
 -3.517719957730436E-002  0.239159941221041      -0.148282392980750     
  0.191150287105125      -6.160427988274422E-002 -0.426859670846854     
 -5.691844789099804E-002  5.672142381805521E-002 -0.463335765495422     
 -0.238882166758155       0.316632048657988       0.558447486364798     
 -0.103725390353633      -0.714876807569395       0.361718473050859     
 -0.123884270337127       0.393045078288886      -0.488985332854784     
  -1.73079035391165      -0.308112970326999      -0.366133410772351     
  2.311134683870206E-002 -0.841844633246701       0.613029757630870     
 -7.691698969894560E-002  0.508664854147423      -0.481762912699825     
 -8.661002397318868E-002  0.243970880498290       1.428165480938390E-002
 -0.405039140784267      -0.871978758502946       4.870933677180403E-002
  0.775035042967026      -0.317587222349367       0.142971259614835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.9411014577624       -8.44578424735072       -5.81080884461520     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.8656848648107       -7.04907692475457        6.20042914882958     
**************************************************
     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
--------------------------------------------------
  3.162244979062842E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18793457790744      -4.815306214335003E-002  2.339142175059674E-003
  2.907970254852689E-002   7.87545850339261       8.950069448987027E-002
 -2.346534825569805E-002 -2.423192544561720E-002   7.86598060381828     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.04505838850535       0.721813627504247        2.90702280118131     
   2.03034206141384       0.689440578455261        2.83498099213834     
   6.37402513318216        4.61510956817622        2.86351703703972     
   6.03415433576657       0.323449110785261        6.70310068395942     
   2.10090887561825        4.63922625889221        2.82594694447810     
   1.83488611124633       0.281146555129042        6.76174170048916     
   5.80613805377356        4.26548316409454        6.77350706231152     
   1.81609230989923        4.30656106338541        6.75542459893074     
   8.08720037985589        2.50568280641290        4.90626061597654     
   3.88708829550976        2.43288330675763        4.87132212294054     
   8.11919328027150        6.27172286996114        4.81300250629072     
   4.25366630392626        6.30699824370849        4.82053732534677     
   8.04424481678904        2.41665859188207       0.945927205513100     
   3.98528916878657        2.39404883060306       0.913049729901202     
   8.15451276774314        6.43915661428100       0.949854450764162     
   4.14443838666598        6.33113558813284       0.830719414209008     
  2.863503386335761E-002   2.11143968652449        2.77703612413733     
   7.83071445021961       0.295995278122205        5.16623316193184     
   6.12694445377089        2.71021248256845        4.59353700402069     
   3.63521827266637        2.58767577801346        2.83351451361477     
   4.45574287572716       0.510533246778383        4.64694185717087     
   1.81597288781458        2.26057515170404        5.06143559999605     
   7.71600525765559        6.59818658209312        2.71834378532491     
  0.380628986210329        4.57082229325504        4.62387895322632     
   6.23293685220564        6.01619787448495        5.03348098999683     
   4.33943626512452        6.16625598601020        2.81563721251003     
   3.63263861843051        4.44735659115353        4.97983328549979     
   1.97835075092348        6.84467263415269        4.52783602100951     
   7.81167788584729        2.74072165399525        6.87487546670809     
   7.63876499801958       0.461830106130109       0.592149165162958     
   6.13231648785019        2.78698958328076        1.31423364183797     
   4.37054093340920        2.25505638543900        6.69606888948979     
   4.40659674520917       0.550121300163184       0.939526529784989     
   1.85270015514443        2.08468726977754       0.625647914179896     
  0.708786538417041        6.22495411312643        7.00951808152216     
  0.323662816058563        4.53616092593510        1.14842545404238     
   6.12471255579444        5.89041632657405       0.654278903472538     
   3.98037528168915        6.57325837571761        6.74204169907841     
   3.72216224891376        4.41414410548654       0.599115916100106     
   1.99532373237547        6.79787436174835        1.28184235008062     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.083984072851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.498189003328234       1.611356495176052E-002 -0.607347557607344     
 -0.256760252088073      -0.546040092427223       1.475566105890691E-002
 -0.788207827160768      -0.604306591101214      -0.535492088401177     
 -0.770352435910550       0.404335461358236       9.342999696518674E-002
  0.784552501190378       0.531573222918161      -3.850826659274676E-002
  0.556523619746380       0.646167308314602      -0.342179061829724     
  3.960034752826073E-002 -0.566738420754172       0.382982478145021     
  0.616954575244120      -0.913450658943626       0.583996590883506     
 -0.474383270520660      -0.897809195441028      -0.613484332263914     
  0.816679798495246       0.159962741462703      -0.869579235888726     
   1.22895653947686        2.86959697354805       0.565394300223486     
  -1.76119958769727       0.977667367344626      -0.611937481076546     
  0.366246840573007       0.233902996047633      -0.975249469598653     
  0.155766819755888       0.915706036741161      -0.962109118081404     
  0.471787832548135      -0.431710816579038      -0.727200461428840     
 -0.310773379898949       0.764937250787133       0.751294543479379     
  0.387105292139217       0.147146635903579        1.28570419301380     
 -0.135502302053270      -0.108726408879559      -0.200821601753091     
  0.903236802632355       0.460202560768095      -0.221930111542163     
 -9.995103203977077E-002 -5.668375796946946E-002  0.808222840571979     
 -0.432568276056733       7.189597973553342E-002 -0.344814809405527     
 -0.142141559124299      -0.376771166274879       0.328005522329149     
  5.104633798211904E-002  0.293186518677490        1.24565516054577     
 -0.104946241814957      -0.870592078602117      -0.635171935863194     
  0.399089997310799      -0.464417724737422       0.566049096190589     
  0.212256968493030      -0.321150523351183       0.410902138659238     
  0.181958507998661      -0.926027835361104       0.335766025776162     
 -0.726359793620829      -0.582018438071713      -3.679959859337590E-002
 -0.197840460660421       0.346004539137166      -0.275605724333220     
  0.390734764414934      -0.389511614035868      -0.173023352934331     
 -0.148603554818355      -0.137047582214538      -0.529656832712142     
 -0.255290539814113       0.236927614179603       0.694823246020268     
  5.062831915111648E-003 -0.689906981175389       0.496032056416065     
 -9.309608456602544E-002  0.298603816406390      -5.849820261594518E-002
  -1.76303144368712       0.113132159936040      -0.543417680155047     
  8.197829063672027E-002 -0.406621796578746       0.683509006769876     
  0.424321194364709       0.437126216435130      -0.667394767300426     
 -2.707702709382990E-002  4.903647525532900E-002  0.347635021666810     
 -0.293742961521773      -0.703792620070777       4.065762099249452E-002
  0.225665724320729       2.814270369781218E-002  0.329490704893585     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5676562286799       -12.9963193982356       -11.2244155010420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.8429505277774       -4.47410783154818        5.82338598732729     
**************************************************
     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
--------------------------------------------------
  3.162244979062842E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19025943287600      -4.787278376495398E-002  3.255207953847077E-003
  2.911869704269699E-002   7.87435564162128       7.499569316653122E-002
 -2.347697119237772E-002 -2.424392808593443E-002   7.86987680827613     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03874722491353       0.713227022456461        2.90170450913681     
   2.02350604217557       0.693364373910066        2.84468096776804     
   6.36340491447578        4.61905045330017        2.85727506659948     
   6.02863029337439       0.325755291972801        6.71219022782915     
   2.10306187256592        4.64622095241868        2.82371328567118     
   1.84280945716850       0.283974435642346        6.77340970360762     
   5.80778834256931        4.25333691378148        6.77221482489811     
   1.82554723300022        4.32261939652659        6.74743062959951     
   8.09522987555787        2.51339277738807        4.89533618069261     
   3.88603366139514        2.44813514496733        4.86784642939444     
   8.11212225568640        6.28348709820297        4.80626778587985     
   4.22548336527047        6.30858824107835        4.81571705428694     
   8.04648028947365        2.41814982756077       0.926525605515104     
   3.99812781598451        2.37729986764497       0.902709215164913     
   8.19193925781544        6.44892965087143       0.944129170524983     
   4.16194403414473        6.34326984169415       0.828900452623806     
   8.18581292490154        2.09822011096946        2.78519306655485     
   7.84277022560649       0.305583148601056        5.16823988601246     
   6.10134525613584        2.71293587249403        4.60468426126760     
   3.70798356261424        2.56645046712856        2.82949887723441     
   4.45902162219392       0.482920235196798        4.69656499760284     
   1.80610529042472        2.26958493166511        5.07360185142832     
   7.72177375584268        6.60525468427027        2.76354557305624     
  0.404625412904502        4.53366482739960        4.55541691561033     
   6.23643946705039        5.98165700065505        5.01245180130317     
   4.36155998755205        6.14799421451444        2.76412576700110     
   3.63478136674132        4.44383094521607        4.97791965639736     
   1.97867663753675        6.85596969718991        4.49531778820569     
   7.82813447203801        2.74032586454014        6.86694508653699     
   7.63006587004205       0.423154352248438       0.567058546541482     
   6.13790763435822        2.80476024910938        1.27964727814928     
   4.36857231689272        2.27965730608606        6.71399950718262     
   4.37353154687737       0.540040727348845       0.927747726549509     
   1.84462201427913        2.07931680124724       0.568867032645764     
  0.683988543542341        6.20208147627604        7.00286666140946     
  0.324738212232804        4.55326571791528        1.14174478162835     
   6.18101626485293        5.92829556784582       0.644216959616369     
   3.95317879634183        6.59221802735518        6.72925888253535     
   3.72385905854602        4.37952088296879       0.584774810822090     
   1.94519462489530        6.76651452132650        1.27669800637916     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.267362889448     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.405430957939248       0.200933517642446      -0.378949824712046     
 -0.357969732147509      -0.262073602118328       1.843425316155962E-002
 -0.582826522157779      -0.775982096779099      -0.583766854893418     
 -0.816660106413286       0.378516109913883      -0.112004178710538     
  0.760535742716033       0.377979844537216      -0.174041873412049     
  0.481086639382151       0.691356207132792      -0.512206461570221     
  0.124174792914457      -0.532317849476898       0.428318808362577     
  0.694551491736392       -1.22951991433497       0.613908309293494     
 -0.749326490592965      -0.913843302343107      -0.518689535243170     
  0.930742070568507      -0.105753465390234      -0.701761720556229     
   1.36972551837018        2.00668898175708       0.372590868322629     
  -1.41320896165571       0.992249649874509      -0.614314848090699     
  0.329541023275364       0.305453436446768      -0.822000733849764     
  5.353903409695045E-002   1.30715533980705       -1.03236402473760     
 -0.241222784712505      -0.875236888837261      -0.148706760086569     
 -0.298472465310450       0.349731318052379       0.280903463223263     
  0.621854618733315      -0.161096646312340        1.12682718708766     
 -0.216833472448444      -0.320125346402354      -0.144803660796674     
   1.13579545091060       0.401941288534783      -0.217959001035984     
 -0.469000278500279      -0.152057781732821       0.640848536858291     
 -0.310973688672463       5.020715496623202E-002 -0.721499993547904     
  6.550673941513251E-002 -0.529429417601735       0.146122420059246     
  0.235575585956121       0.374400783299085       0.301429655441459     
 -0.357312618415289       0.238847917352610      -0.260146583210026     
  0.350081878123831      -0.321300868542974       0.666008536331164     
  1.049217400839767E-002 -0.152620801120968       0.911287485696653     
  0.136703346200933      -0.553959374575059       0.232769119265767     
 -0.719055180932472      -0.631234307248137       1.645067993945498E-002
 -0.314688086330805       0.391488511999369      -0.416559136959389     
  0.691590457659438      -0.700893342653718       0.121645556014688     
 -0.174046714276984      -0.309342100529924      -0.520910229376575     
 -0.245886392914867       4.052212342500191E-002  0.700989025976420     
  0.104657409494192      -0.682275600960883       0.592382778182744     
 -5.561817673260488E-002  0.197704872029316       0.329727789050655     
  -1.63384007393989       0.479772132755413      -0.669997384935995     
  0.170446491665442       0.233482950666630       0.708020742198086     
  0.821006847060198       0.377394627067685      -0.682626911409067     
 -1.979262178754138E-002 -0.140853798030657       0.548317266085601     
 -0.210684575936283      -0.337582142734751       7.228841097684585E-002
 -0.298889994321340       0.303296686737011       0.387112466557667     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -45.7026009151232       -16.2060867723532       -14.2678881547742     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.3772317931951       -2.44573801391965        5.95421308446263     
**************************************************
     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
--------------------------------------------------
  3.290608971834557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.19010267074229      -4.687706501567123E-002  5.023341457476735E-003
  2.915696749092905E-002   7.87342630879103       6.095193249922540E-002
 -2.349068389031407E-002 -2.425808875682375E-002   7.87447353596235     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.03058086555223       0.704727181471695        2.89760270832916     
   2.01539537318903       0.697485481985355        2.85561124624256     
   6.34952134874832        4.62183868735589        2.85051634642361     
   6.02012164059517       0.330197506938685        6.72184546451796     
   2.10662931366926        4.65442052355257        2.82302569255993     
   1.85112654216596       0.288511349559818        6.78577634069373     
   5.80826423350406        4.24121884461558        6.77276170156792     
   1.83610725668163        4.33664495008886        6.74145723497723     
   8.09711468630724        2.51746592774597        4.88417542415043     
   3.88707633991209        2.46284977284932        4.86145390081222     
   8.10889581179458        6.30717041918605        4.80027897245251     
   4.18931060941241        6.31631573127509        4.80934450277074     
   8.04780790372770        2.42396400587701       0.904681011141175     
   4.01061978597741        2.36566452987872       0.888655240422952     
  3.559103302125285E-002   6.50295781802928       0.932071146953579     
   4.17533285258646        6.35845375124416       0.830976839408953     
   8.16081882887301        2.13328339937341        2.80664152707063     
   7.84751548419546       0.318529195759656        5.16827886150015     
   6.08897642305967        2.71968731008110        4.61704313867755     
   3.77371525610553        2.53816311519931        2.83262873059667     
   4.45504784375246       0.454641107706571        4.73874742243373     
   1.80373854425811        2.27338467915472        5.08761870247817     
   7.72470834878150        6.61994649235665        2.81719880891694     
  0.421611295760525        4.49389661254922        4.48844787666319     
   6.23729080183193        5.94571547264691        5.00034069175032     
   4.38426877718408        6.12339493396468        2.72591767261933     
   3.63750929427530        4.43237831763087        4.97933426058914     
   1.97605919230376        6.85602354011170        4.46510549495272     
   7.83530454448974        2.74545667368332        6.85881058299154     
   7.62966378723864       0.382805870315061       0.544284520672884     
   6.14018619649243        2.81829754247891        1.24207474104618     
   4.36211306892614        2.30304344907940        6.74842171177130     
   4.34009372465722       0.521613576217125       0.926971583497927     
   1.83278040892853        2.07775100909884       0.518930768087479     
  0.636734820367662        6.18652491018097        6.98603767810139     
  0.325597522144018        4.56488511562748        1.14759141411585     
   6.24510922307849        5.97177311398881       0.624950717009590     
   3.92732529155891        6.60907492406473        6.72783530612013     
   3.71990470687809        4.34280656849599       0.571505148423448     
   1.89401755330190        6.73821645217772        1.27731515475943     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.374520628182     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.436214166193471       0.288132933648695      -0.237751568329262     
 -0.455256056303902      -0.104233097098864      -3.080503611750286E-002
 -0.223482838668617      -0.796325925621566      -0.604095304544351     
 -0.741142129974678       0.273498542237960      -0.162737788579598     
  0.632278151204396       0.242092482403435      -0.339166608851668     
  0.319511177209536       0.606808610050765      -0.593587503580659     
  0.251827516866392      -0.315595160263673       0.483744487595133     
  0.597645219270145       -1.31735907092685       0.643556854899367     
 -0.820487283063392      -0.890571432997212      -0.396879666248807     
  0.982377178094455      -0.359160407272484      -0.434466972383730     
   1.32004527603540        1.16973197714856       0.242386927003738     
  -1.00386821437819       0.825842580575608      -0.451047616942274     
  0.296302514628770       0.285732340858177      -0.497022903433047     
 -4.865323525533911E-002   1.50185610921093      -0.911924194403627     
  -1.15977728208235       -1.23563816257760       0.145271455428502     
 -0.216592314694126      -6.856648935364107E-002 -0.176203741277372     
  0.731303405856758      -0.438704899418630       0.678954457911419     
 -0.268164821016808      -0.387051896660937      -8.749296421389613E-002
   1.23706416826698       0.283285644962428      -0.183986582939055     
 -0.719149577035803      -0.202488658294892       0.307277779884978     
 -0.223933164072995       9.299919911027157E-002 -0.998559074541581     
  8.073716906626141E-002 -0.653125206000642       1.448135690989123E-002
  0.264019134599672       0.427120239788019      -0.437049863103837     
 -0.544737543009634        1.07683687042814       0.151924753381147     
  0.262591828790903      -0.132078989283275       0.725892942475276     
 -0.185191144078487       3.858082757406923E-002   1.25762789628494     
  0.115310957838496      -5.988296188019333E-002  0.140874204764645     
 -0.617716039188215      -0.625021775436775       8.295068290997176E-002
 -0.355666036016589       0.396978381114041      -0.512285180806326     
  0.876482870205134      -0.181821398919815       0.364856568190447     
 -0.104802681457000      -0.473762038527574      -0.491575051835679     
 -0.227014541233050      -0.226166091075049       0.507647458623869     
  0.184814137781314      -0.586976889478123       0.627845869127961     
 -4.730345122241447E-002  0.153758732358971       0.660241956616526     
  -1.23852951594203       0.632298140821986      -0.806844315653830     
  0.245240543520083       0.219469372254404       0.683640639472264     
  0.367548796286788       0.154184982663675      -0.641769653261130     
 -4.815360075994325E-002 -0.318671234786278       0.646795975647231     
 -0.124756316174025       0.150528618334879       0.157550797738833     
  0.182692956392693       0.594494134721836       0.431150064941170     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.4518350041591       -18.4733681170592       -17.0396193058241     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.1456545673673       -2.05382837785715        6.91905566034217     
**************************************************
     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
--------------------------------------------------
  3.290608971834557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17324310465479      -3.585210300189399E-002  1.815473976888668E-002
  2.927379564272707E-002   7.87076447636244       1.830017283603851E-002
 -2.351741346547713E-002 -2.428569154648195E-002   7.88343374049416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.99292218452273       0.685176459009630        2.88568710199787     
   1.98039540399119       0.709906468387604        2.88767592217178     
   6.29118595610989        4.63004922154759        2.83038538453873     
   5.97281796017803       0.355266709400621        6.74702021258268     
   2.12132021016316        4.68404077014038        2.81446158655852     
   1.87915776428058       0.312138936420081        6.81238318662280     
   5.80117522901843        4.21329990208219        6.78299232555371     
   1.86625426338045        4.37114990409388        6.73287317053247     
   8.06504991784509        2.51897835871954        4.85009219430858     
   3.91010616466840        2.50368018978944        4.83612870671943     
   8.12057532780577        6.41039141256993        4.79713345816463     
   4.04214281788600        6.36237912074341        4.78244734089081     
   8.05081808380209        2.46407050069097       0.831373568867782     
   4.04170944766674        2.36849577031892       0.820369495805831     
  8.450659541523059E-002   6.47920007980053       0.902039588316268     
   4.20318194568299        6.39871283515289       0.831741420514367     
   8.13988568984961        2.19363965265615        2.88716313296277     
   7.82626864423259       0.387495400900124        5.15463822028179     
   6.11512638510198        2.75597288001681        4.65211167873126     
   3.90252582264203        2.42127529438254        2.84839166981569     
   4.40519210395824       0.381284117763366        4.76684980163197     
   1.84554599985269        2.22743017943801        5.11932990051915     
   7.72846178980022        6.72086177152066        2.93973291447426     
  0.406602072409376        4.45480733445141        4.33568794690351     
   6.21098308552608        5.84820426840511        5.03069744284744     
   4.42622217423401        6.04039218847671        2.71878260111049     
   3.64581084293363        4.40760862537589        4.97799633679410     
   1.93875217271673        6.78881711460427        4.38978106785585     
   7.81619412944951        2.81584923999583        6.79281627729825     
   7.69565159320530       0.333527962838665       0.526918152652259     
   6.15521660082378        2.82086326061875        1.08095498757593     
   4.31870409973050        2.34264062263108        6.86378897341514     
   4.26593687080478       0.434406084237862        1.00329646182543     
   1.78185126724641        2.08287842030872       0.453193108551501     
  0.401333874784486        6.18719545233308        6.84982218340611     
  0.346625987406371        4.57121972968596        1.22215906964553     
   6.43297033309867        6.09567616464625       0.519088482464353     
   3.82122208567026        6.62461934980261        6.80824111004556     
   3.66897568877123        4.28211797301380       0.567811863567740     
   1.81083211770272        6.71631952735370        1.31534650930370     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.052941035945     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.626632683878713       0.445678028326705      -2.363077831144962E-002
 -0.508584266208782       0.290731079471408      -0.244865391772698     
  0.933510186759934      -0.850472146407422      -8.545741480784011E-003
  0.114845242797879      -0.291424004562546       7.753361407626035E-002
  0.293924784555010      -0.205354773381633      -0.460861222417354     
 -0.406102429416904       0.501333433804956      -0.443736724471471     
  0.745597463778462       0.571682273096885       8.341557506070801E-002
 -9.844832956659234E-002  -1.08700435213739       0.375067361044355     
 -0.194888651715007      -0.421662972306956      -0.122329471963051     
  0.648857198515485       -1.00536372181508       3.243416906175256E-002
  0.199892237717763      -0.667437410335253       0.188276285072696     
  0.259049388164634      -0.267399630958778       0.274488968520444     
  0.284243011670683      -2.422313755792531E-002  0.292649188786773     
 -0.463120866695749       0.861971761100030       0.944977158758325     
  -2.66400178825632      -0.995315005188259      -0.257863448225870     
 -0.390918733140212       -1.08875480746625      -0.160775090263314     
  0.536918921586374      -0.820372729724090      -0.323341232559165     
 -0.368957832946869      -0.481394340383817       0.194486469334659     
  0.509160907776358      -9.576198012567094E-002 -0.205290922383742     
 -0.828339809370626       8.510081361863815E-002 -0.891716994898736     
  4.399910883831484E-002  0.468443416466555      -0.763634396470059     
 -0.253534532565391      -0.521119366572815      -0.107475453257367     
 -0.177752787842517       5.007274966127204E-002 -0.974865654387810     
 -0.507171394696737        1.64096497815076       0.925726821480267     
  0.516728577033785       0.699562006819934       0.343360812515070     
 -0.503434650912184       0.574317478743448       0.833166665651263     
 -0.137012868905822        1.12307835662043       0.194863634086834     
 -0.317739740989073      -0.281474005908925       0.438000736278017     
 -2.094385837256718E-002  0.279332267738983      -0.419409336658713     
  0.583818398933430        1.32624797543351       0.285348144409526     
 -4.742096180490179E-002 -0.455147874554244       0.107204295513553     
 -2.870475142361844E-002  -1.03562910853189      -0.830285644443343     
  0.401469381450208       0.742431585683291       0.282846323254581     
  0.196449774577086       0.270940366005112       0.890489624461226     
  0.620242457555626       0.149514584389979      -0.813871931999623     
  0.108597110122380      -0.111312059632453       4.491234825295904E-002
  -1.92610254502250      -0.702388352951308      -2.606668450729310E-002
  3.126933265622313E-002 -0.433212905829685      -0.231837643096682     
  0.132804680158808       0.966556919043886       0.320425034788263     
   2.07134264121614       0.795059709895430       0.160770070167506     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.8140490186937       -10.9859831832248       -17.8292674169163     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3893329354238        1.18699408709114        5.43421759874397     
**************************************************
     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
--------------------------------------------------
  3.290608971834557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16399991218150      -3.162772823076525E-002  2.396821564596607E-002
  2.931465261524738E-002   7.87115116242795       5.036193313261807E-003
 -2.352605503596953E-002 -2.429461542393007E-002   7.88633054070948     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.97959523076911       0.681182104674091        2.88334127446224     
   1.96745213576660       0.712998084688524        2.89780360976258     
   6.27231297177836        4.63142414755589        2.82561188613662     
   5.95411449442614       0.364983566228330        6.75765865109329     
   2.12574238981919        4.69205469209668        2.80925768437335     
   1.88671976506989       0.322774824597817        6.81832536453104     
   5.79787165034780        4.20701387365799        6.78962950076184     
   1.87597882595923        4.37958631292625        6.73326973844815     
   8.04979188129976        2.51503957590262        4.83728471460303     
   3.92380188846337        2.51033555340342        4.82792186048022     
   8.12400627784353        6.44171004948959        4.79940959406012     
   3.99533261234290        6.38036929445585        4.77200796651111     
   8.05100626749991        2.47823009499086       0.812547615466020     
   4.04716311609262        2.37905940169756       0.803679604024428     
  7.455525666410127E-002   6.46022825115075       0.894160747489468     
   4.21004415586753        6.40309579606505       0.829665969117705     
   8.14430888407672        2.18841969334704        2.90134127374139     
   7.80707759970440       0.420695522281753        5.15519109938832     
   6.13134443437260        2.76619863439318        4.66749508329242     
   3.91871414424349        2.38692048969400        2.84977416627473     
   4.37863754871850       0.371567070815319        4.75156056897028     
   1.86956928095718        2.19231011254648        5.12336351192184     
   7.72272091313488        6.75943980151702        2.95197117475023     
  0.383331099652518        4.47730655361463        4.32236668456300     
   6.19528782237080        5.83807975943718        5.05245659265494     
   4.42959480263005        6.01874990439729        2.74087478914006     
   3.64519364125506        4.41983824681031        4.97691935713403     
   1.92478539921455        6.75663594719192        4.37717332122961     
   7.80474620256624        2.85089729182417        6.76523094422913     
   7.73355806542843       0.358841388653694       0.537662974935478     
   6.16400528645174        2.81275602753010        1.02940547584836     
   4.30289634004409        2.33282034732074        6.86853407665767     
   4.24836880969955       0.422785826552654        1.04487824522902     
   1.76391675496129        2.08932628656810       0.464020451035690     
  0.336887246876620        6.19585652531779        6.78303910605031     
  0.355141624145803        4.56861364609666        1.24960250718085     
   6.45076042746745        6.11774191629281       0.485058072999002     
   3.78297908499524        6.61882438965618        6.84416058402468     
   3.64758691832264        4.29656746820796       0.580041876227184     
   1.83713701846456        6.73127535898437        1.33023631559549     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.031397026600     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.657305944628983       0.446941979588574       1.594762662567703E-002
 -0.443983579011162       0.303106205744082      -0.380165973393046     
   1.14834765553326      -0.846659005139703       0.309899552778301     
  0.414448345917395      -0.449461025081526       8.620032769304559E-002
  0.243230654280448      -0.273292427605342      -0.366494954152953     
 -0.624976063713750       0.480493587083390      -0.268714857035755     
  0.810529358196486       0.804681278717011      -0.189532797291089     
 -0.315816331129129      -0.932968578680932       0.196781983311923     
  0.149016616829852      -0.179558037910342       4.785834816300467E-003
  0.477321063397975      -0.997562896392495       5.652453344950142E-002
 -0.223639714261266       -1.07349588000936       0.189295404628160     
  0.584324728432052      -0.580881525337473       0.449185506926414     
  0.308917514326673      -0.193342206579281       0.357502456769939     
 -0.626345182389728       0.611035022669663        1.52185121153628     
  -1.62540663104134      -0.269947698637424      -0.235033207772330     
 -0.611711838055824       -1.18827710276543       0.194124459158358     
  0.392733540176573      -0.693816852530177      -0.346871011098627     
 -0.371417252170940      -0.539464933641854       0.249914243484665     
  0.114345135635480      -0.141436583690885      -0.349875374757040     
 -0.734599201051698       0.331711120199428       -1.03601967079262     
  0.142161811541073       0.502017198971434      -0.510764058799579     
 -0.441065482612271      -0.301400308550472      -0.124455442327308     
 -0.276809305390882      -0.145313855829811      -0.848497396920638     
 -0.384136131868350        1.31700482076137       0.869396004704778     
  0.608959877027562       0.921522760407571       0.121672596439734     
 -0.505805843994126       0.700463544944727       0.455415401430252     
 -0.220128451702272        1.08454780009165       0.256933716758717     
 -0.309967853283124      -6.306095440199710E-002  0.512366647394089     
  0.203275229954144       0.203183984347711      -0.239826006280509     
  0.293001201305416        1.08789516365811       0.116434190531328     
 -0.169976485639227      -0.343577742566499       0.343377060477451     
 -1.582256425731420E-002  -1.02810178888142       -1.02536672684347     
  0.521112650910237       0.957092245741423       4.125251219795902E-002
  0.405791877771591       0.364511372993929       0.737284088304736     
   1.08825752295182       7.127005285501354E-003 -0.561515154284935     
 -8.795292590799211E-002 -0.114450530686574      -0.250041130407206     
  -2.27388209900533      -0.740317027679864       0.174434448208733     
  0.106085796985892      -0.315830709865496      -0.666394142016568     
  0.281773912111138       0.797084291403213       0.261402178971130     
   1.29306305789644       0.470428105191949      -0.139891369928906     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.3248114464286       -12.2301596657836       -16.2828739588953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4727020734629        3.20520725543445        3.48114514738027     
**************************************************
     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
--------------------------------------------------
  3.290608971834557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01923099231132      -9.196628131395893E-003  5.466078492540423E-002
  2.968335435676920E-002   7.88249327825829      -0.104814215984829     
 -2.368936412751485E-002 -2.446325957472308E-002   7.94107450327682     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90000957297767       0.667419981707677        2.87934365743875     
   1.85378239568548       0.731465575863449        2.92109034729336     
   6.15095365318791        4.57305612861284        2.87479702752671     
   5.76617154625102       0.385469689774755        6.86825589352910     
   2.16481270825374        4.69346556331034        2.75531822616636     
   1.85949270875027       0.494263826088700        6.92093248122351     
   5.79605552204459        4.25377291884601        6.80793656481763     
   1.91909777041240        4.40025266769367        6.76196017341776     
   7.98299349076009        2.52728546800180        4.80877892607494     
   4.00978652489958        2.39932156766615        4.71201215105755     
   7.85805203776693        6.50560811482510        4.76573111129197     
   3.83435922641407        6.44146062839685        4.83917646746898     
  4.065137820670577E-002   2.53760622924222       0.708003368367540     
   3.95433718475505        2.51340578051983       0.920834433850722     
   7.94551093095741        6.45861516738419       0.805499075078504     
   3.90372975951684        6.40717399766996       0.892444934405251     
   7.96899086915079        2.16208845018116        2.95464502710452     
   7.56253426108558       0.542935710458553        5.30190708229616     
   5.91077350182202        2.82316261556128        4.42806505384198     
   3.64106106766591        2.89078778546490        2.90474637762027     
   4.15075910769979       0.516711764705148        4.51104235854461     
   1.80555481841914        2.16094128683955        4.93025688440507     
   7.52721914963771        6.70794809804847        2.83007952769433     
  0.115653974773666        4.51991521758753        4.24330524907990     
   5.99978895167183        6.37464779844870        5.24338013539162     
   4.25532565156886        6.16584136656384        2.86065404170816     
   3.52149206589310        4.40216015886745        5.01524122345927     
   1.80874808684127        6.87476334472496        4.35102653276055     
   7.97325586134761        3.14678322418822        6.62594672441043     
   7.77131489365902       0.529070208330374       0.440474056650199     
   5.98628404528950        2.81566333876445       0.951836821286362     
   4.14518050581766        2.17211028479253        6.75174809285971     
   4.42952647634751       0.468915570453513       0.978249176904316     
   2.09534724878754        2.40470732251251       0.695500949554833     
  0.628715553205331        6.31554371539816        6.82884782354465     
  6.377955598629859E-002   4.44101635633425        1.04108344624986     
   5.76582025570461        6.06222019505941       0.547579853056801     
   3.60438077085433        6.67796498944393        6.67807091773193     
   3.76663754363427        4.42150580317071       0.650883262850705     
   2.14425870175370        6.64340117787789        1.11352228646498     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.516753940807     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.683799271575350      -0.247091930660554      -0.290181995837060     
  0.255590657821812      -0.225248027629075       5.916302392393139E-002
 -6.896729854247948E-003 -6.383600175296944E-002  -1.41256824030449     
  4.470318768873591E-002 -0.569355414000459       0.300317037153996     
 -0.977207052402138       1.471905910137779E-002  0.337012017216477     
 -0.349449826001822      -0.362629235070653      -0.939765470748850     
 -0.194039634546108       0.613276287054499       0.651487371216380     
  0.407577289934312       0.208588638937339       0.205754604802003     
 -0.822643255186905       0.324499577356577      -5.839390842853399E-002
  -1.59653844936551        1.47367058732131        1.38984096151996     
   1.02720524371700       0.345762053947184       0.853079453761875     
  0.583930842224095      -0.289470352393502       -1.24310491892793     
  -1.20111722022970       0.161138656263367       0.657863435393587     
   1.51604659868151      -9.988637570628150E-002 -0.609552319126326     
  4.946372151007810E-002 -0.352020501907618      -0.179524853495600     
   2.87994755030332      -7.693347281972022E-002  -1.05647868840721     
  0.496856051710836      -0.719503389330267      -0.687428836882661     
  0.415825382722113       1.651537464266419E-002 -0.443688342141602     
  0.981415837429064      -0.289409842399607        1.06194192765038     
  0.424888984896601       -1.48489702629745      -0.204667962311290     
  4.285826521525817E-002  0.525875735573538      -0.210569957908167     
  0.299749154466906      -0.328264903798825       0.251519597893815     
  1.310628905167004E-002  0.533758889260087       -1.27441185743556     
  0.349150741906694       0.926151998828383       0.437126214670339     
  0.405666933927450       -1.33266250922744      -3.676538024469566E-002
 -0.301305249359356      -9.974189616704614E-002  0.427366342689808     
  0.497309273603284       0.207883758471958       0.216650503119502     
 -0.540447759031119      -0.544157321710800       0.110928962960470     
  -1.03805860278637      -0.885129439094850       0.377747109312844     
  0.269027474945724       0.538171228239753       0.637156980258663     
 -0.352166386031993      -0.530307875875574       7.010678410481851E-002
  0.174295344133586       0.463919565276171      -0.976814015837075     
  -1.02610770519799       0.539188134116011       0.911516297207893     
  -1.70789979404922      -0.897053756031441      -0.117854281809500     
  -1.01353730038948      -0.319342995665404      -0.280009429763445     
  0.825104424713041        1.07369654784689       0.473272980376227     
  0.764099996432504       0.181750237924261      -0.612426123874039     
 -3.128602875980165E-003  0.111351002304416       0.757251353380119     
 -0.691114482127486       0.767573805167628      -0.421097914650626     
  -1.58056863614763       0.657088564729987       0.865231976528118     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.60528491145710       -15.6190253976807       -6.21609101048432     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01888220128120        6.66365470205687       -5.22453127454499     
**************************************************
     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
--------------------------------------------------
  3.290608971834557E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00191378539376      -1.172437663466471E-002  5.667112193349000E-002
  2.969144253140039E-002   7.88135485011812      -0.108963474876377     
 -2.370544523783046E-002 -2.447986603041263E-002   7.94646516274852     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89589454106064       0.663297132616109        2.87735471350737     
   1.84802148995399       0.728539080927097        2.91835479157677     
   6.14132225706350        4.56507723671585        2.88058947637084     
   5.74708559995078       0.376367695075491        6.87988645875632     
   2.15893968067086        4.68525307002509        2.75399737183822     
   1.84770028284869       0.511363141180834        6.92815200610519     
   5.79371803896996        4.25966905373580        6.81045846551251     
   1.92287819645811        4.39867132165523        6.76529366450995     
   7.96676519283296        2.53191100885464        4.81756439057942     
   3.98301604581510        2.39995527478993        4.72018208907066     
   7.82324740684631        6.49888837944539        4.77773357985152     
   3.85712361298464        6.42648614086887        4.84248256776421     
  3.785162981782184E-002   2.54684007564188       0.717227330746657     
   3.95503115316681        2.52230811083331       0.929962728739629     
   7.92132955979042        6.46737117290785       0.788061414777766     
   3.86515516246785        6.42026514376769       0.888673931109863     
   7.92892356143427        2.15446440977160        2.93534016696747     
   7.58954137950861       0.542054553809243        5.29803114095732     
   5.92156167300615        2.81718695965054        4.43711096208863     
   3.60801760487190        2.93353834118721        2.91014898610505     
   4.12720917509738       0.548503368443061        4.49220497923953     
   1.80520318461894        2.17050886943982        4.91285097648869     
   7.51211146158035        6.68845871371919        2.79154794240917     
  0.100967226741648        4.49833807029388        4.21768712206464     
   5.96984467880838        6.37004996954676        5.26933952844968     
   4.21978220658150        6.16833158748627        2.89606802073904     
   3.54239170748220        4.39030514339305        5.01510990736740     
   1.79168069416842        6.90535492793105        4.34370440827886     
   7.95325480906895        3.11160957149586        6.63087118625698     
   7.75498758340292       0.526647046197988       0.434719496161863     
   5.92868634100127        2.81407976151912       0.962230637815578     
   4.15276517281873        2.21263842063250        6.76263322412311     
   4.41613621682446       0.477217016367569       0.965079436560174     
   2.09461709184674        2.40575058900619       0.705806260879426     
  0.617035483723421        6.31960553924922        6.88443601847850     
  4.279941970374382E-002   4.45507797223309        1.01477250012542     
   5.77897530055530        6.04149507335824       0.548945908441153     
   3.60216275779815        6.70465885487677        6.68446979313384     
   3.77252443673003        4.40054289688527       0.621969534187337     
   2.13374531451104        6.63581664122793        1.10035109522514     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.407327371853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.682529784399787      -0.210741558936525      -0.321821227177536     
  0.178773500537937      -0.197711430455063       7.018737231908900E-002
 -0.197847053300495      -5.326368000927890E-002  -1.60569228409139     
  0.110309003998011      -0.285460578552887       0.266947767134230     
  -1.12526656885806       0.226596100145678       0.317184409784213     
 -0.344218417361922      -0.356639618257549       -1.03605168255968     
 -0.288835559964852       0.484342509696817       0.774208345367622     
  0.400031877958136       0.165922799198651       0.269536832808094     
 -0.940176469435431       7.523603392325758E-002 -0.480110592887473     
  -1.23150291140560        1.74893889234758        1.38094431129537     
   1.33803996461211       0.515303206581696       0.494653028927359     
  0.245120958852640      -1.836668114838710E-002  -1.12578543624079     
  -1.21220751393096       6.731426524702788E-002  0.617536265595384     
   1.33814113907086      -0.149295143213269      -0.667088285476963     
 -3.144420946382501E-002 -0.527220490069017       0.147961395874452     
   3.90234884735199      -0.374038803991270       -1.11432237212456     
  0.623543552050086      -0.662603992328926      -0.522905971917767     
  6.550620572427440E-002  7.477019419450090E-002 -0.260834967660195     
  0.844956051937737      -0.368986664947822        1.06224072461890     
  0.664205060293298       -1.73674365507719      -0.481116963670492     
  0.115580564308289       0.290064528291673      -0.150977160293130     
  0.111734224699075      -0.222277579931651       0.349588479301628     
 -6.421568587111044E-002  0.660517102617057       -1.11273353052953     
  0.506781210960624       0.906081148223892       0.737316522245515     
  0.400860552661796       -1.22134702012498      -0.160393082989866     
 -0.154500027490066      -0.117784284590552       9.262619132172963E-002
  0.343464381147665       0.227942442590713       0.413934102372478     
 -0.403269276121378      -0.891461151203844       0.362053758112396     
 -0.811465937834018      -0.698644437505519       0.466973454245929     
  0.206316914991875       0.511023440114342       0.672433709238713     
 -5.771083020103877E-002 -0.551852672051354       0.176026394837948     
  8.630495736468718E-002  0.168977876503864      -0.885995783351131     
  -1.04549145469723       0.527315097414497        1.04558014175261     
  -1.59686454323620      -0.886298305071800      -0.193239117583568     
 -0.868576597807598      -0.449514907708030      -0.651433665229395     
  0.887448768175769        1.04282915861912       0.460197971925873     
  0.241218090572616       0.424377937476136      -0.560736714711917     
 -7.977612231889926E-002  7.815898683613515E-003  0.530368795711715     
 -0.867164103025620        1.14336739606866      -0.361740454881457     
  -1.96000088095114       0.710237471216112       0.981316598106700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.69813781545663       -13.5058537414042       -2.75531198579693     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.61699876795412        7.49590847538332       -4.74661639106511     
**************************************************
     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
--------------------------------------------------
  3.349973516730138E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98495352675225      -1.445973613708397E-002  5.728429274501191E-002
  2.969666085613337E-002   7.87930347202256      -0.113291757981895     
 -2.372102316670886E-002 -2.449595286650067E-002   7.95168714731474     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89254624329146       0.658766589042263        2.87411167631748     
   1.84211548785466       0.724974142187688        2.91696807615279     
   6.13281372505845        4.55722075466261        2.88145254687533     
   5.72812841206300       0.365910554731250        6.89140890065553     
   2.15074083361570        4.67838385099663        2.75324509658138     
   1.83587600165913       0.527791567967392        6.93247523226176     
   5.79121833911436        4.26573993612188        6.81272845238551     
   1.92652264068421        4.39707534404913        6.76840380431880     
   7.94553671792428        2.53762704754795        4.82288697021051     
   3.95118503131789        2.40820672527625        4.73208977785966     
   7.79254363108115        6.49371977988704        4.79065008909771     
   3.87987421928058        6.41340497976844        4.84250321669520     
  2.795858946634191E-002   2.55641248834661       0.729079865948645     
   3.96185509413030        2.52885982285252       0.934829332907011     
   7.89728514829324        6.47278049513088       0.769907028145657     
   3.83987335604435        6.43204050562693       0.879691242252413     
   7.89840368178628        2.13542411443160        2.91123096095831     
   7.61737531325198       0.545894308649895        5.28813493280986     
   5.93793914361346        2.80390836380770        4.46281294160659     
   3.58766213113921        2.95145806918718        2.90520910193520     
   4.10762013346004       0.581483459473145        4.47479330237316     
   1.81608370228506        2.17647236905312        4.90059510765733     
   7.49384642517176        6.67960506428215        2.73934829867511     
  9.247458108820053E-002   4.48278817597266        4.20225832033141     
   5.93832633093247        6.34429787857680        5.29053238619544     
   4.18407877265670        6.16482450525844        2.93295737918074     
   3.56689183156579        4.38621224776020        5.01671672254047     
   1.77424650281782        6.92295787922614        4.34202071197379     
   7.91804186550412        3.06834364393057        6.63724489625933     
   7.73724460180261       0.533701592819654       0.443095904704114     
   5.86763913224461        2.80543250866522       0.970583058769588     
   4.16174648190109        2.25558400025632        6.76217629210203     
   4.39002556125205       0.497021919554936       0.968256787751506     
   2.07636816053548        2.39484583984848       0.716913845416023     
  0.596477958877961        6.31773597783799        6.92661246946125     
  3.352614916419338E-002   4.47993771966320       0.992453647900051     
   5.79888538212023        6.02786380687771       0.538829057072584     
   3.59570496864207        6.73205225794428        6.69606125362468     
   3.76667377658696        4.39076957646729       0.587164466770704     
   2.09480964956383        6.63726845293704        1.09821348862424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.571523586215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.650999404112759      -0.153702261019105      -0.316852742672251     
  0.167885285859940      -0.243713107333374       2.198096453919852E-004
 -0.322574582808223      -4.669121268865332E-002  -1.64435082596268     
  0.200572636650926      -3.466341099736141E-002  0.239575095778977     
  -1.20696430482429       0.397922526835549       0.245069526686433     
 -0.409508956625553      -0.378627813193700       -1.03456416914019     
 -0.354052741707605       0.348209460845694       0.774551615539888     
  0.290959257057162       0.124864165494677       0.329588062766723     
 -0.895773126942279      -0.220626777181118      -0.763566431345787     
 -0.798592567951054        1.87977803812008        1.21004845106091     
   1.59711987267571       0.584378216061240       0.123522381872682     
 -0.129759164832057       0.238874540901761      -0.828090806125789     
  -1.11951030819228       3.943129305916318E-002  0.549990047620368     
  0.662390530665523      -0.195802165090300      -0.739203154112734     
 -6.516604203856720E-002 -0.532217600973300       0.577431121320783     
   3.74584903885628      -0.470634582945295       -1.04121764239140     
  0.617977226023889      -0.435830194559009      -0.311842927170617     
 -0.317772912399577       0.107035387424495      -7.057793205180124E-002
  0.597242749267819      -0.331425834652200       0.901089293372231     
  0.843125037747900       -1.74783543773979      -0.547559473274323     
  0.195124832558529      -3.801398750311745E-002 -5.500992360538275E-002
 -0.144732217324683      -3.132317679511151E-002  0.447637411842812     
 -0.155515319746612       0.656338919371257      -0.614777956706016     
  0.598015767125243       0.816721858392711       0.914423426126622     
  0.439161123886429      -0.962545915684927      -0.253601338975689     
  6.718098699301465E-002 -0.141679826975294      -0.330719498603978     
  0.156569337162269       0.235204406512573       0.537949352064586     
 -0.243004842518103       -1.16096474458735       0.524225244248053     
 -0.501462236579674      -0.478365205121180       0.554097830252910     
  7.164794557916238E-002  0.520769020740654       0.528726804511892     
  0.485754593714082      -0.444180628748378       0.306246205270132     
 -1.699868193660498E-003 -0.135615135206178      -0.704041630405006     
 -0.965824142721332       0.359519052821241        1.00928072720914     
  -1.21673881845424      -0.759613715302281      -0.277672746937227     
 -0.654032546625497      -0.512135359523566       -1.23478238073127     
  0.854211788997554       0.588550370958999       0.470307522669430     
 -0.333824863292229       0.638548525022184      -0.471443599853432     
 -7.929714145582038E-002 -8.995854648166311E-002  0.245234729934199     
 -0.953445763586481        1.36344292018754      -0.239693489835962     
  -1.34392896783403       0.615072611524010       0.984950621254715     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.72379547788845       -11.0952004234550      -0.533264725502088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.06745098505523        8.82656393007074       -4.18132104454804     
**************************************************
     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
--------------------------------------------------
  3.349973516730138E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96887694385722      -1.586858068286567E-002  5.585731276162190E-002
  2.970035536596084E-002   7.87642640370376      -0.118142605528398     
 -2.373268819294866E-002 -2.450799897137550E-002   7.95559746090280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88988076230554       0.653762389092256        2.86804159895508     
   1.83634320351892       0.720389791165401        2.91549032247649     
   6.12555667487792        4.54927814613667        2.87793213511791     
   5.70973769714302       0.356748377490784        6.89924429444790     
   2.13986941220880        4.67264505253393        2.75099106793308     
   1.82443551537812       0.542999960060465        6.93356351531464     
   5.78854794075983        4.27178819399351        6.81404265509376     
   1.93034801734491        4.39597298223205        6.76957575927586     
   7.92196654687907        2.54332195498324        4.81961062355221     
   3.91831997542993        2.42546519798188        4.74549629355771     
   7.76878252821177        6.49117395572320        4.80103327231043     
   3.90264153916404        6.40173253397662        4.83865155949387     
  1.230006780253727E-002   2.56488697708280       0.742812860883618     
   3.97127997363789        2.53464007677838       0.934371134979449     
   7.87365318550132        6.47663918600018       0.752130455476435     
   3.82963836470913        6.44282849320185       0.864588554867788     
   7.87526968246994        2.11005310797709        2.88255088604287     
   7.64173142197844       0.555902602351361        5.27536217895356     
   5.95681545534955        2.78511767741716        4.49537395594373     
   3.57603610696141        2.94358134064517        2.88955613640513     
   4.09451129403432       0.611484412900452        4.45500347310242     
   1.83512684490368        2.18372011786076        4.89576462437978     
   7.47053061304927        6.67814188041324        2.67714725200915     
  9.248020300519355E-002   4.47436355726205        4.19983904053714     
   5.91094213316238        6.30423858782346        5.30234236644708     
   4.15150076423439        6.15638078081395        2.96356671737298     
   3.59435284005995        4.39381465593243        5.02334300389267     
   1.75651180980834        6.92238524989730        4.34425088776229     
   7.87469087869547        3.02309077588260        6.64692247695727     
   7.72192837981150       0.552381888405743       0.460717190926912     
   5.81428264823447        2.78800052129320       0.980943668485281     
   4.16847205108073        2.29854733014729        6.74789513386325     
   4.35090423054955       0.526023001937496       0.983537859567931     
   2.04633978126216        2.37292371854926       0.721184258291039     
  0.566013051667108        6.30496099094614        6.94890442923586     
  4.084405179938479E-002   4.50762445633191       0.975582947065961     
   5.82211954130151        6.02543959687667       0.519582764154486     
   3.58950448793440        6.76232444490529        6.70742119319365     
   3.74821466542441        4.39760700046030       0.546481940553895     
   2.03430370655898        6.64447740623083        1.10854756032477     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.853159309605     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.536896887460472      -8.126749516872249E-002 -0.284747033741881     
  0.246909278792438      -0.358460316508734      -9.497510908140758E-002
 -0.379345320513384      -2.387472165947059E-002  -1.52870170307477     
  0.280520524510820       0.171778606096114       0.215009472398075     
  -1.18297674197745       0.532942881691272       0.153245649691860     
 -0.507414539053454      -0.419279878537233      -0.964087931330877     
 -0.357539565358737       0.211963422999247       0.665550940923744     
  0.108283998324345       9.124184699403916E-002  0.362674084549139     
 -0.723629932474309      -0.473447417194105      -0.741253515613827     
 -0.369825030954232        1.76049876765417       0.883578171994928     
   1.78390180039251       0.555635745538556      -0.126572297737241     
 -0.529622812883588       0.496196428228227      -0.468724190037913     
 -0.941759907418783       4.848461276367775E-002  0.406867767241457     
 -0.381262083731283      -0.230223876102576      -0.799301378237311     
 -6.831154235882535E-003 -0.427262035738075       0.939404781867648     
   2.76233851574596      -0.437298055888786      -0.850424775597981     
  0.545547090471493      -9.517833529777056E-002 -8.623878764847411E-002
 -0.639191955212984       0.125689374512775       5.383577675043068E-002
  0.386186979159272      -0.172408666576293       0.616923386508934     
  0.904807483485220       -1.50263791854399      -0.379598644684172     
  0.244259880249898      -0.296770888252619       9.102558239737070E-002
 -0.509287226129220       0.167613953398902       0.509278150706077     
 -0.249566822618261       0.567401311652903       5.794980589412848E-002
  0.585818907001136       0.650473044757238       0.924811469796604     
  0.535387420591493      -0.611601150227322      -0.314007700741565     
  0.328205722419503      -0.187994430021682      -0.698766071860041     
 -1.862595064279697E-002  0.143392869517717       0.537829817321317     
 -9.830227376377253E-002  -1.28302163133437       0.569057554460738     
 -0.203798343755352      -0.282716782433039       0.567714014158654     
 -0.115056365791548       0.468160502660496       0.269740890414711     
   1.20021982326594      -0.199032179723681       0.394115698487720     
 -5.918920468246988E-002 -0.420748512682794      -0.468895335538124     
 -0.789050650349180       5.596590576237916E-002  0.839245196842828     
 -0.720558211721576      -0.531418103173343      -0.334979601347284     
 -0.444784232934215      -0.449191007827917       -1.80525048980037     
  0.729069178889675      -8.728575967462043E-002  0.537951374307564     
 -0.765034269627244       0.793474503986979      -0.378592368071002     
 -2.909868504213583E-002 -0.151468770718310      -9.567936935726234E-002
 -0.890984538284914        1.36551640374008      -4.370147927274787E-002
 -0.237867535673655       0.465953212557553       0.866553551624874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.59993034562830       -9.14266429364895        2.24172573539489     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.60903792868708        10.0908877269962       -3.60440013177615     
**************************************************
     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
--------------------------------------------------
  3.349973516730138E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83697080757534      -4.846243256570542E-002  3.468118563415827E-002
  2.953138076742371E-002   7.85946637400499      -8.254711779156917E-002
 -2.410044266402585E-002 -2.488776742094733E-002   8.07887496376857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83224171721832       0.667973007980257        2.90405786385758     
   1.97465676382059       0.605804393156873        2.92452413201364     
   5.98407749556204        4.48417587102531        2.93240948996268     
   5.61907011170557       0.381632295488253        6.95209269136584     
   1.96220341357483        4.67879228518674        2.80457994460373     
   1.58319855584674       0.626958585561767        6.88037506852023     
   5.77209767193449        4.38467405214679        6.92425725673453     
   1.79682887526302        4.45133298416710        6.88976426414974     
   7.72080099961465        2.51368010342635        5.07715755221105     
   3.87711347866812        2.56344761600721        4.94388443996241     
   7.83075979833064        6.33250962882567        4.84458560977748     
   3.89923298744340        6.43182027142850        4.73789034292649     
   7.73912268664864        2.48920697053511       0.950039931042741     
   3.67524209556271        2.59865123844603       0.939644323047594     
   7.74565194973138        6.43124430720207       0.945930034275678     
   3.78612475273452        6.44238151770698       0.805391840359864     
  0.184880584704354        2.22155951194064        2.76014718391904     
   7.60848103855056       0.556198424513494        5.24378682976513     
   5.88800669316303        2.83493041031455        4.68018156499381     
   3.35598883893589        2.89766748628297        2.74673486198078     
   4.14038374421961       0.708681894797105        4.53219915829430     
   1.85306116155586        2.29629795147749        5.31999836020482     
   7.66923037599902        6.66289022861787        2.74754569300850     
  0.233905570171105        4.49273138841191        4.74345232728124     
   5.68941019932558        6.29846601447532        5.13928322372492     
   4.17273236373356        6.17727981810082        2.67383186012214     
   3.64738895885698        4.55469537187602        5.31170259753420     
   1.98008293452546        6.82721620644741        4.32140913309142     
   7.46697744814382        2.81633366025092        7.01919768101821     
   7.45294858082310       0.596504086915496       0.709897473035384     
   5.59537733366932        2.81179518601131        1.05065884381744     
   3.96575823775997        2.14910551039953        7.05531179094418     
   4.11186309767024       0.677883161219814        1.45559559403045     
   1.88466991609089        2.32106819465998       0.546973473158038     
  0.358414072805554        6.21576240994215        7.05875135019381     
  5.717303054189510E-002   4.51532791902213        1.16680852726407     
   5.76463995960902        6.21444240621866       0.466738217232586     
   3.41176290810805        6.91452181672617        7.15313212644906     
   3.61431583164645        4.53811262238954       0.370252488227723     
   2.00222535223677        6.66701576752120        1.14514573138556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.650662331493     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.872820317888926      -0.214396823161154      -0.206501757117844     
  0.225945750542156        1.12586796154797      -0.943250859394346     
 -0.250039567214744       0.279198944302987       -1.09981829675724     
 -0.432360113221882       0.282479259585949       0.737290868893032     
 -0.582380683836241       0.334507305567023      -9.350351912583550E-002
  0.896072914388025      -0.832504988624964        1.06552250771539     
  -1.11552662273934       0.236823543582770       0.887288101935120     
  0.418294591465839      -0.474823380911007       0.343520376595916     
   1.38958244523687      -0.346995646259222       -1.35275145342217     
 -0.681112802686027       0.405331306377033       0.408704036112292     
 -0.315982817576482        1.75354936106609       0.543143649173304     
  -1.06022787415404       0.750791878233819       0.256132771270604     
 -0.384108342594198       0.327329563955671      -0.509553936683026     
   2.12118989254021      -0.715375165257831       -1.92950653993488     
  0.715862049183611       0.359084090338554       -2.12032914939880     
   1.43865678785010       0.664936788301205       7.532538381300792E-002
 -0.681558010518746       0.534712887927013       0.585873778326091     
 -0.888411318249707       0.497900981061998       0.165991023951057     
 -0.310462090177483       2.017368259024628E-002 -0.261771926732372     
  0.463441885949177       0.299103006488238        1.02233292258838     
 -0.162257018668836       -1.45322243517797       0.351117769478895     
 -0.771149868027425       0.605555344305890      -0.786321607481087     
  -1.20370545055200      -0.138769481259538        1.43109442566418     
 -6.556319480805249E-002  -1.32551988624574      -0.647625043417070     
  0.622688534331010      -0.233404137878703       0.246676675534993     
  0.326429876197636      -0.991600461326361       0.911110096528571     
 -9.036501625406259E-003  0.197063561438613      -0.652831592872504     
   1.13326968844691       -1.55702290089702        1.48088753987128     
  0.313409320253052      -0.405029731396774       0.953955409792118     
 -0.192980528198712      -0.139061898621049      -0.723476654152269     
   1.08053353834323       0.503329594105493        1.10041239723018     
  0.729118530140889      -8.203842132534744E-002  9.873490303087490E-002
 -0.912496025583661      -0.490489422326917      -0.823526830937953     
 -0.967201193160599       0.181545723206182      -1.166147384204056E-002
  -1.05484397997168       0.451786683168326      -0.623816049835389     
  0.222508614477956      -0.691756337444844       0.549132182843167     
 -0.631327140850074       0.358414635761869      -0.332901998841088     
  0.705154451891995       0.242402620409950       -1.76833941325593     
 -0.285950631530973      -0.293148417237063       0.652291697727196     
 -0.712424709819823      -4.548230531831624E-002  0.996347393585903     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.4374007509512        5.98711211941453        11.1407181423409     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.29417709028891        7.65541409043125      -0.393029534752218     
**************************************************
     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
--------------------------------------------------
  3.349973516730138E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83730943956162      -4.534384815415605E-002  3.640561354610685E-002
  2.949395595663765E-002   7.85942963315974      -6.999929915877408E-002
 -2.412654965807629E-002 -2.491472729073000E-002   8.08762646860814     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83077265081442       0.670088807391750        2.91375245097586     
   1.99325860247387       0.609307408223293        2.92180235741375     
   5.97307978407645        4.49255990643581        2.94525402239073     
   5.61994021539677       0.394446076993418        6.95217895474194     
   1.95894775286039        4.67918704930599        2.81299801701080     
   1.57911317440825       0.620036198347252        6.88699054638040     
   5.76289809264303        4.40605069030276        6.94191453914397     
   1.78403508481991        4.45464812127373        6.90855932930357     
   7.74260352353837        2.50657255478825        5.09957338953122     
   3.86613611248843        2.55345433504431        4.96814728801241     
   7.80873439814589        6.35923075513934        4.85044842063561     
   3.88862574810717        6.42981783772727        4.75388298091918     
   7.72671008253861        2.50421012589734       0.958584642126363     
   3.69278208936891        2.59814076565691       0.952937076924484     
   7.75349007319280        6.43251154400460       0.970573947229854     
   3.77846416302793        6.42629130848323       0.823398316839920     
  0.172992883268098        2.20484391297407        2.78093550983675     
   7.61629118232959       0.577922844901598        5.28227373716449     
   5.89281255890069        2.80379357927474        4.67347088744839     
   3.32524561901480        2.92360491940262        2.75498984544750     
   4.15420578360050       0.753989357073899        4.51738280241966     
   1.85884034564489        2.29411791106893        5.27852964669415     
   7.69969410139647        6.68323343043682        2.76104548635175     
  0.239264843987546        4.46816508001189        4.75418693367805     
   5.70003676922707        6.31819971788712        5.18935898283310     
   4.17990892002064        6.18833489557814        2.70115897836362     
   3.63818962370532        4.50993612470095        5.28074146026634     
   1.97426940012158        6.82950199011500        4.35578652004396     
   7.46520220001407        2.78876706905721        7.03094264708370     
   7.45899648407505       0.578309404434640       0.705262200892231     
   5.59826548937303        2.80169199172226        1.08844351688495     
   3.99003415799828        2.14605882871504        7.04013303734202     
   4.14683132705547       0.714563953539280        1.46209595734644     
   1.90014332801503        2.32863351037542       0.548158798358076     
  0.355304722686444        6.24510676408180        7.05135676771238     
  2.757657430901946E-002   4.50673761489276        1.16518500184452     
   5.73246326877548        6.20389228951868       0.511412263133030     
   3.41327851698327        6.92485079028571        7.19903139318554     
   3.60475489973940        4.51844682381834       0.360063890192938     
   1.99900856569833        6.63648100824568        1.17239237638131     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.655415990863     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30764284206417      -0.127927221590004      -0.250321508620035     
 -1.274773327481954E-003   1.02847954630086      -0.810190114022770     
 -0.181783883231325       0.128667308139311      -0.956608987514479     
 -0.249484352897604       0.176309545229511       0.862290086226651     
 -0.810425234903312       0.443804982844268       0.141508901395841     
  0.845286516980409      -0.727379702149116        1.09221933585144     
 -0.927856595157964       9.551563241593110E-002  0.800439553642409     
  0.333372673987969      -0.393126916689305       0.156693581225765     
  0.959463408120668      -0.163204791659208       -1.68714962383831     
 -0.442139790812011       0.656913262124141       0.232070707403940     
 -8.911634572327479E-002   1.23335302945088       0.586366052618414     
 -0.950129548931301       0.645429916856851       0.214889402095834     
 -0.239255542654071      -0.203042525280717      -0.384051148350826     
   1.81196273541797      -0.665850000657683       -1.88829008211493     
  0.518399131676427       0.481057494411330       -2.40468641861206     
   1.65134501852833       0.631357014099324       0.180070109399077     
 -0.564397074681032       0.551955591338922       0.342523045135276     
 -0.906448947997824       0.407023192893730       7.285452715824794E-002
 -0.633729777606434       0.206710019019367      -0.162464832062686     
  0.768724666302892       1.095381422386386E-002  0.798347831914525     
 -0.455594745014459       -1.12593663724551       0.557866210140924     
 -0.365166638244280       0.366391158036642      -0.456832548056416     
  -1.31113326711041      -0.229321213331447        1.58626375375365     
 -0.166550261984653      -0.829318235615483      -0.563832180076648     
  0.667142124420846      -0.310565659496528       0.198137198871250     
  0.238625151605034      -0.935921339559358       0.878708215291578     
  3.189702340534929E-002 -0.193670802359999      -0.286648200639062     
  0.916932922770692       -1.30127503702866        1.29485910258338     
  0.218720073875111      -0.106954212464509       0.993550182616021     
 -0.160351540650572       8.122917746067937E-002 -0.678967594777862     
   1.03670540414017       0.683823175846451       0.988462296009452     
  0.657440480198401       7.793492923860144E-004  0.226114692097343     
  -1.31485586000951      -0.612400744996782      -0.901303967814851     
 -0.973684025170478       0.122157008409994      -5.493292384177197E-002
 -0.964594420687974       0.188531941837998      -0.355032716858744     
  0.284349157890855      -0.468559137471046       0.517941067685845     
 -0.340021868070366       0.251818464478818      -0.445341496040020     
  0.617175783086399       0.210785378666932       -2.03812126321632     
 -0.159245947029783      -0.241714781557233       0.676723663484045     
 -0.648198756994106       3.103741527422573E-002  0.917952630357148     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.1240729964016        3.69778690076414        8.44779796010653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.11357571244615        5.11379953874906        1.82195107700676     
**************************************************
     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
--------------------------------------------------
  3.349973516730138E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83702022494442      -4.116822679433889E-002  3.564153959340884E-002
  2.945776776806141E-002   7.85803170573501      -5.957443186435164E-002
 -2.414820870627022E-002 -2.493709390703802E-002   8.09488694695843     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83130510775750       0.672536021588670        2.92051589490038     
   2.01075824055945       0.614831157629982        2.91613536112438     
   5.96009470375942        4.50177742475048        2.95313790903304     
   5.62015154934046       0.409094618416282        6.95057942908885     
   1.95378489827444        4.68001097309405        2.81953545312594     
   1.57709389900061       0.611621677104972        6.89300791186136     
   5.75151090932166        4.42857921550461        6.95562794570545     
   1.77099905391355        4.45707749360168        6.92417846780556     
   7.76532069737262        2.49858511914122        5.11263848608421     
   3.85080943374277        2.54563872289304        4.98921470345707     
   7.78676690858839        6.39083242513287        4.85478131525303     
   3.87471452529492        6.43140529030352        4.76551029734131     
   7.71252726504753        2.52105002662779       0.960701002735291     
   3.71924106717789        2.59561265324220       0.955742047826591     
   7.76236186881270        6.43519531430000       0.982147122212846     
   3.77892845458502        6.41185895747437       0.841126817152673     
  0.156319138182547        2.19686517361061        2.80467410395796     
   7.60632855211624       0.598639648793476        5.31530553903611     
   5.88538782010173        2.77918145521798        4.66088144561296     
   3.30841967471080        2.95013980036822        2.76921563352968     
   4.16122907941801       0.782684696560332        4.50739231736300     
   1.86049862005190        2.29703002416474        5.22579071321621     
   7.71034282883149        6.70441135586586        2.78797270195779     
  0.239354428671885        4.44732772897660        4.75326205276571     
   5.73114251125238        6.33159361255049        5.23544220614709     
   4.18759710510294        6.18193073153797        2.73001631220377     
   3.62503763469296        4.46579483132518        5.24068105077919     
   1.97721694631361        6.80704510424107        4.40476407258291     
   7.46685857415524        2.76007252342742        7.05018505395826     
   7.46477428428283       0.557221815493614       0.688525335884423     
   5.61676333124388        2.80282882174145        1.14059929006891     
   4.02527102952768        2.14553968738189        7.02775406020176     
   4.16284588540356       0.741450879835616        1.45308684264563     
   1.90491200807953        2.34088066364654       0.550658828868710     
  0.338433569049229        6.27438842654317        7.03555856605853     
   7.83671540312264        4.45188919440848        1.20699484141808     
   5.69785295121877        6.19627014918837       0.547787033916846     
   3.42602271511427        6.93585976835534        7.22298437088246     
   3.58881559105288        4.49081512043793       0.359457863804580     
   1.97995408550820        6.60107429274638        1.21197989024965     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.959611437429     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51788424723892      -9.287580066476944E-003 -0.273334211250057     
 -0.217482860107587       0.857102341740799      -0.563199987203533     
 -0.114221193083747      -3.024659676342407E-002 -0.719715524800584     
 -5.695256082283227E-002  1.075769404892712E-002  0.897474476013338     
 -0.952454185814525       0.435556932063403       0.388626935004589     
  0.801830637650107      -0.609433432425216        1.07273252124976     
 -0.749295149122783      -3.633548510571087E-002  0.641929907083790     
  0.274680520433176      -0.283140678531649      -2.792852104160619E-002
  0.344235941998134       0.120998730629043       -1.91722646504126     
 -0.166965335400033       0.813593546045784      -0.106894341206897     
  0.194324147871160       0.777515900704999       0.616541556455601     
 -0.468343677191684       0.462556814676294       0.382427243270196     
 -6.630316015238154E-002 -0.693036033629980      -0.182292191075923     
   1.26076643469221      -0.524561090859107       -1.55681816598993     
  0.274378327339278       0.570934437607509       -2.19369204468606     
   1.43740655583362       0.651439364537128       0.199016580340864     
 -0.404943173334066       0.443014981747472       6.298592146007308E-002
 -0.777176251422222       0.281886979004071      -2.144133702933999E-002
 -0.647338771205661       0.335307057013821      -1.006979361152010E-002
   1.04718590938895      -0.381723667232762       0.386266638959009     
 -0.684807240372880      -0.971096198792777       0.651793468120762     
 -5.644051560402299E-002  3.585298701793774E-002 -5.650988861390865E-002
  -1.33393656129421      -0.298760472316427        1.30751890258184     
 -0.243311775004113      -0.438624400989850      -0.393778760221031     
  0.295376431241455      -0.387581947510710       0.103325028250875     
  0.105789460017671      -0.736767716231631       0.714040645182519     
  8.036206154438091E-002 -0.287803740487414       0.136141207137144     
  0.481716192393840      -0.804397617135847       0.922624728776599     
  0.129094100690040       0.199360156472768       0.831639398949046     
 -0.130598320642667       0.363962621555521      -0.550592267141095     
  0.873076952176785       0.678072281478049       0.761778989393811     
  0.487247196776382       0.142431190761040       0.338766193960509     
  -1.45945550430276      -0.676083054477498      -0.806022387320377     
 -0.824531861737591       2.180834748940275E-002 -9.217557650998637E-002
 -0.770153338230427      -0.104806278655535      -8.675778295176072E-002
  0.342443970264171      -0.167567812946826       0.391301727921421     
  2.481710043864862E-003  0.135445263975851      -0.521338589037233     
  0.449886225319172       9.723920355428727E-002  -1.94989665712864     
  1.965220273709753E-003 -0.135006781518666       0.581626555535344     
 -0.248609930254134       0.130000302781183       0.637184981959332     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5873651682234        3.21213637535806       0.246346238112274     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.32088511835202        4.57364298810562        3.19407534699715     
**************************************************
     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
--------------------------------------------------
  3.467096154959151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83795348992529      -3.827565159134086E-002  3.571632592254956E-002
  2.942054131544536E-002   7.85703145424862      -4.830152435545951E-002
 -2.416904769231328E-002 -2.495861367101775E-002   8.10187252664109     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83520536155191       0.675315698125646        2.92714683910724     
   2.02746280308168       0.621748117719438        2.90952917200078     
   5.94769525005130        4.51053683290495        2.96090329801247     
   5.62096138404668       0.422710342957971        6.95154595083796     
   1.94828173302568        4.68127706311370        2.82638041828650     
   1.57740091173517       0.602152037262952        6.90016245180208     
   5.73885398808281        4.45029260166254        6.97202390400842     
   1.75873175676613        4.45821240503608        6.93996367115673     
   7.78903579736046        2.48926965852742        5.11863415678547     
   3.83321571872920        2.53983025347263        5.00801097987655     
   7.76775400386575        6.42344492245291        4.86497207159426     
   3.85985480568684        6.43553733625900        4.77834122962334     
   7.69788135227444        2.53286157107447       0.964769233515841     
   3.75368515043313        2.59089687676549       0.951009345040678     
   7.77296448999315        6.43962264236523       0.985186638749304     
   3.78620155872369        6.40208257843746       0.861789953119084     
  0.138416831981651        2.19442212639848        2.83067332392958     
   7.58688605930298       0.612535449459132        5.35121980906046     
   5.87265789520789        2.75766003516292        4.65010002294626     
   3.30907007919171        2.97275179803769        2.78863740640433     
   4.15994353297823       0.787788949089322        4.50628520233948     
   1.86031137440223        2.30112129775479        5.17252767621525     
   7.70341067501227        6.72149954353320        2.83600320869739     
  0.232204803401683        4.43078005151418        4.74609407917812     
   5.77067774797932        6.33790491873812        5.28063998665000     
   4.19665046744431        6.16814992551040        2.76731115360841     
   3.61435925078742        4.42269737716730        5.20797893639703     
   1.98669750400516        6.76712109771705        4.46744980284616     
   7.47128304538364        2.73151398667346        7.08188844370579     
   7.46810762260841       0.538476143909442       0.665303312091789     
   5.65046799039950        2.81253738050265        1.20844686075974     
   4.07123024653227        2.15066038747216        7.01902661329664     
   4.15957748317176       0.759146692747188        1.43130482943476     
   1.90122340439573        2.35109334983446       0.555862081606100     
  0.311361118434200        6.30189639908692        7.01937472809098     
   7.81301742858044        4.44119702340910        1.22035629662742     
   5.66592757513709        6.18766726586892       0.580196510505006     
   3.44626987182075        6.94543209926663        7.22781524893339     
   3.57412230168441        4.45967805004330       0.369905123259694     
   1.95326122571181        6.56680589179693        1.25968814039206     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.261893866853     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.44002181771015       0.154772075797870      -0.232373922005371     
 -0.350668555548216       0.775627814038694      -0.311638386201124     
 -1.225730396681272E-002 -0.210056977280531      -0.386262795276052     
  0.104174051096139      -0.120943935445719       0.859768446172331     
  -1.01119197822138       0.234375624343740       0.624015057919959     
  0.740285940479707      -0.464281904663730        1.01070524226978     
 -0.595459997402902      -0.219143468032976       0.435178658449808     
  0.249152739170800      -0.205089853517645      -0.180104884322171     
 -0.341462548570244       0.427398744971117       -1.99091513148473     
  0.145167155327259       0.739294221265472      -0.463625999787613     
  0.499056518588861       0.388432508074407       0.640725788224464     
  0.154966250444817       0.277431787294532       0.667353991255324     
  0.159116801990306       -1.00491348998329      -8.465660359148541E-003
  0.597816819133138      -0.323347851371046       -1.09844088816125     
 -2.864079792135031E-002  0.599368706798845       -1.60392116062734     
  0.953835342161383       0.721818553939479       0.125761797216754     
 -0.215246761478784       0.257121190437427      -0.217748167381580     
 -0.539364357448601       0.137327181548105      -0.149442040653201     
 -0.358178152242787       0.403831130603897       0.142017184109212     
   1.21683884756352      -0.728365638526147      -0.154162530671504     
 -0.775371489025139       -1.18637333526813       0.571659882818351     
 -2.777002477933757E-002 -0.280424611983890       0.358611475434727     
  -1.25907411864278      -0.343530724679272       0.712543162889334     
 -0.262465825510345      -0.136845943288505      -0.189448730281136     
 -0.425572035630723      -0.464249555193746      -6.105324753024725E-002
 -7.418047757208619E-002 -0.455161118911917       0.499231611685330     
  0.100973165965264       0.280114775402366       0.512063597427519     
  8.732012648576344E-002 -0.311937661161968       0.512864340853666     
  6.069531204542900E-002  0.499061132247930       0.520657677058151     
 -9.910492493783098E-002  0.600839073453918      -0.336134400570003     
  0.602220105344307       0.476194705098077       0.423675775509240     
  0.255870362868150       0.317880702688700       0.604505559639789     
  -1.32842717711778      -0.685011944742580      -0.559722995040325     
 -0.638531679850725      -7.638028265040044E-002 -0.104196904271891     
 -0.518197544621053      -0.393494356137130       0.133259262620615     
  0.432295743027647       0.111964625299730       0.224212005037339     
  0.378764901987805       5.655089611816972E-002 -0.554539578789047     
  0.272503484440579      -9.477665793976482E-002  -1.63499029671090     
  0.129742578503358      -4.596842148373312E-002  0.399901165301015     
  0.294382877070483       0.280419818642154       0.255364213201790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.8392380477756        5.55846207874273       -11.6709811313216     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.49549472681603        5.58365190321792        3.14791797250110     
**************************************************
     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
--------------------------------------------------
  3.467096154959151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96424148753597      -6.966612434921743E-002  0.133206746291991     
  2.933925322607261E-002   7.83066167441207      -5.401261226862407E-002
 -2.398425788561019E-002 -2.476778706270665E-002   8.03992786606564     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90172968779581       0.935396172577305        2.75789814849313     
   1.97352709323360       0.944036329550781        2.80442575840847     
   5.86561058173411        4.94109480660995        2.83227223903711     
   5.80192488336383       0.682095196874860        6.76804116051621     
   1.75215114679746        4.74510328838981        2.44012290143672     
   1.59066281654604       0.684346871922120        6.71255582681912     
   5.65906140141333        4.51766118264619        6.80269339958432     
   1.74780577911499        4.49802083923137        6.69569705020583     
   7.83050696110137        2.74879915220147        4.74403567352070     
   3.80158080220399        2.69985943451227        4.83510252731590     
   7.76022051843714        6.62102752293591        4.93784690812123     
   3.73188455358856        6.69254285739930        4.79383290480934     
   7.87103490919909        2.72409910246015       0.698837357325210     
   3.85497478783728        2.75620962720633       0.720854365096536     
   7.67730714357211        6.66385201592162       0.679782342968953     
   3.79526722601881        6.69633967641071       0.780363311880284     
  0.148897546959280        2.54402925417262        2.70076189899003     
   7.56815157379343       0.727710262524192        5.24655121996522     
   5.84919942305156        2.88479722131985        4.44260212530640     
   3.47262860029211        3.12495728276623        2.83436109312269     
   3.96843433901120       0.818868701719412        4.67714377231393     
   1.86434889274556        2.41231363647831        5.04806013235583     
   7.34353462561488        6.91411295235689        3.14124616439852     
   7.80822818872384        4.69603662567648        4.51666411938744     
   5.75087533796583        6.37717268406766        5.35788883990273     
   4.05033777165052        6.42154952480088        2.65868410067507     
   3.55886356607351        4.58216374306029        5.08908963141736     
   1.69633494505167        7.03297309607373        4.47788131611727     
   7.57564793982114        2.99954369266166        6.72682296038546     
   7.61605200830110       0.670662025233492       0.523834957347182     
   5.89316822787169        2.87455612901308        1.17548413817644     
   4.27634832769356        2.54008085985819        6.74860426879750     
   4.09571197800180       0.950925780000914        1.09021705434738     
   1.88166486125756        2.49288289504162       0.402569954216626     
  0.189864033785308        6.28750560248448        6.65559257008598     
  4.765639991327145E-002   4.75945061499723       0.859823407233405     
   5.79284968446046        6.40752968127269       0.500627524953103     
   3.38369175588628        7.03421098421089        6.91452619207444     
   3.59554666318620        4.58330645255098       0.418871021499240     
   1.85232139452794        6.98333450263176        1.11293981693991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.021608891642     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.453535124197339       0.947557636797089       0.211436094936856     
  0.241177037527966      -0.294429879498896      -0.227624705896729     
 -8.626807983984135E-002  -1.47488768101550       0.102966580226848     
  -1.34427210733572      -0.125246995602619       0.381626352637983     
  0.784471597671392       0.571399745090033        1.14856915000425     
  0.636983947040571      -0.241600628202436       0.361559829221965     
  0.209875013476562       0.365112623341442       8.369429649031823E-004
  0.419609219194382       0.263674256546385      -0.200913455087343     
 -0.362766382647021      -0.336239624618875       0.626213361320819     
  0.387956507941298       0.475569125627245      -0.737523269985728     
  0.103881098110045      -0.514455478423177      -0.653936944556420     
 -8.434807203092229E-002 -0.711593478253532       0.325597008491829     
  -1.01581788883818      -0.555036263946886       0.955322138345042     
  0.441748438483811      -0.295607688540125       0.685355067468264     
   1.56893025010761       -1.20780394820309       0.813976290411548     
 -0.337283214210824       0.504124001022619      -0.973297971460011     
  0.354806226568061      -0.250727486240776       0.177255270372715     
 -0.210784502695326      -0.887389056807852       0.138654582053442     
 -0.600218497953524       2.485489624004042E-003 -0.235842958444455     
 -0.271808798801744      -0.608984788900933      -0.642844295682878     
  0.593976248312225       0.503412621118191      -0.959057340852794     
 -0.556239347610645       0.548253994856717       0.113385119652755     
 -0.214804492456904      -0.138706372072075       -1.38484697163392     
  0.926257237033307        1.28441086256742      -0.337052008481777     
  0.913653706473551       0.493502964403938      -0.491427494426740     
 -1.556465461560887E-002  7.450795894895537E-002  0.681296022983751     
  9.026671316128938E-002  0.327808188421909       0.354840348840079     
 -0.504219511413060      -0.509976793163658      -0.126656126276754     
  0.110867603715138      -0.193948734418042       2.564812815344333E-002
 -0.545561606008315       0.910960304163298      -0.314461057031959     
  5.153353970562526E-002  0.620588149874661      -0.455187805847316     
 -6.519358309816667E-002 -0.256431573137066       0.569920817767210     
  3.177707972707415E-002 -0.940593555510302       0.482615327680288     
 -0.515764758785380       0.514114434259002      -0.118272696213682     
 -2.948181530637493E-002  0.615937242781486      -0.321149187642323     
  4.334981156226168E-003  0.625053867684349       0.142147660646401     
 -0.358203399089263       2.743206779861070E-002 -3.363526415482513E-002
  0.675877836040522      -0.639480981890512      -2.554693256399618E-002
 -0.352420084608847       0.972487493789524      -0.174389329606308     
 -0.611978523823849      -0.501589460092894       0.143659804260490     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.4983383649509        9.08754237950988       -19.2249859585098     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.93226700949624        3.09193802223724       -4.11989544848215     
**************************************************
     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
--------------------------------------------------
  3.467096154959151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97334658277063      -6.112930082469509E-002  0.124604963610768     
  2.928485286607107E-002   7.82059835534435      -4.832480726916196E-002
 -2.400903712444261E-002 -2.479337580152624E-002   8.04823428495727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89630389804477       0.961224207920576        2.75854153929237     
   1.98835753942331       0.936259196998758        2.80462290244379     
   5.86265390897824        4.95078209852531        2.83381418008223     
   5.80157377037497       0.685796928751387        6.76810842059149     
   1.76220659611440        4.75022058653014        2.44655598531338     
   1.60551154096760       0.684339655668726        6.72062941539643     
   5.66571452680069        4.51511137791576        6.81079817513906     
   1.75181617315162        4.48881467268256        6.71171873441506     
   7.84917284698015        2.74628392574463        4.74068325394614     
   3.78389581502027        2.70015387855067        4.82513718762315     
   7.77096939684928        6.60861256620789        4.95015616032882     
   3.74212075865734        6.67554582300081        4.79792277499031     
   7.87554621190995        2.72482707018682       0.687562270664587     
   3.84914686209975        2.78197573417372       0.713430275712043     
   7.69321929054700        6.65335208194782       0.662058715326947     
   3.79196948515361        6.70230086166156       0.776541019123886     
  0.154756459859062        2.50730728690297        2.70201378396237     
   7.58221570988842       0.726703849281978        5.26806559841166     
   5.78258536846511        2.91608340642514        4.43956644375778     
   3.50858318872671        3.16174087665987        2.82753033450231     
   3.97809551278030       0.857782708373656        4.68606710840116     
   1.85887031769445        2.36540464285818        5.04048652104066     
   7.34347312193236        6.90032491288072        3.14630828063708     
   7.80231794494240        4.74205575238399        4.47139648631952     
   5.79978401131502        6.36766070466450        5.34181615698536     
   4.05679388317563        6.41242716180830        2.66076333358350     
   3.56936474406483        4.60803227239615        5.07005358944459     
   1.70700007796626        7.01361177267333        4.46427930256966     
   7.56666757282099        3.00584892722804        6.72488625558576     
   7.60866339207257       0.687582005062015       0.494182236808782     
   5.88051045905953        2.87803816215078        1.12529998719448     
   4.24891840512600        2.55454400378894        6.74536484947847     
   4.11627175720284       0.994052568654559        1.07266664163603     
   1.85324087713231        2.48662841280068       0.367931499117784     
  0.182501976314309        6.31605783094481        6.65264283389614     
  4.119914669937384E-002   4.76203441880942       0.830838904511526     
   5.81783975021746        6.45589052237087       0.490884598285298     
   3.43180303319867        7.05392331441008        6.92983467936489     
   3.60809747378075        4.61673243270548       0.403813219617590     
   1.85460623662329        6.94350830926068        1.14181395030027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.126347883328     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.259820545079952       0.742662941147168       0.137148107894817     
  0.113255451921141      -0.357835526139128      -0.164397839309029     
 -6.387051350573684E-003  -1.44682502974579       0.134899784363727     
  -1.28841579929743      -7.883740355594944E-002  0.427800915507733     
  0.589305668903641       0.690011839531865        1.16176162869661     
  0.475694863592270      -0.306940804663237       0.248684559129050     
  0.134281935568886       0.380731104113750      -9.530081541668901E-002
  0.391227233901395       0.323326009850146      -0.313982419680893     
 -0.669442777456799      -8.359156802911639E-002  0.584961966058219     
  0.697040611409980       0.953289397554843      -0.589610916272788     
 -2.574736517617818E-002 -8.182371223476193E-002  -1.27903114803175     
 -3.054445640777449E-002 -0.418655521667832       0.275573808225496     
  -1.20267637072555      -0.511568765458751       0.905445995639560     
  0.521316559725767      -0.291492436684989       0.573478307825940     
   1.44580644230263      -0.714796150319222       0.945564278045314     
  2.966570935367500E-002  0.529045437721974      -0.837574227883340     
  0.221983221343887      -8.742464035083775E-002  7.418432090269239E-002
 -0.250415812102952      -0.807997903147008       3.360572791607896E-002
 -0.264026795263335      -5.332593186524564E-002 -0.186079590515941     
 -0.527462014807067      -0.713637395077319      -0.666039708425637     
  0.568461873446241      -0.226327740012853       -1.08168713270638     
 -0.106725645132978       0.884656695649142       6.671171184232114E-002
 -0.267682836330706       0.203761748723500       -1.42253015628556     
   1.06173863492982       0.363394513850833      -8.312631336285189E-002
  0.568130105026786       0.505721331760868      -0.334255744798692     
 -0.115188634879840       0.285163127789199       0.554793830993143     
 -0.224397592374684       6.405491755388312E-002  0.544113089285405     
 -0.500471141535378      -0.478836082181003      -2.983172875840169E-002
  0.265874940029187      -7.185500576404434E-002 -5.800595963626499E-002
 -0.341265328704810       0.560521988140999      -0.196323617349137     
  0.330627783044946       0.729181899301925      -0.301875086092950     
 -0.131113943604562      -0.173522851117050       0.480716818101419     
 -0.223438573920942       -1.31389575560548       0.624649529951444     
 -0.177783154330587       0.674973536493735       3.030011355200421E-002
  0.297636792128352       0.200642216771863      -7.264536419831100E-002
  0.119646215936111       0.490610104848736       0.248397200992622     
 -0.560933995750889      -0.160740662944201      -4.909332324158744E-002
  0.500828254713875      -0.648666441431321      -7.777295710963276E-002
 -0.482701669359645       0.729488298343344      -0.174916436208804     
 -0.661623302709615      -0.336241908099589      -5.510815382509941E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9032659362089        10.4724539002452       -18.7891013827143     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.685903303876222        2.52599557989237       -2.45602072877707     
**************************************************
     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
--------------------------------------------------
  3.467096154959151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98088080507222      -5.400335024035708E-002  0.113245258971056     
  2.923580648780211E-002   7.81196397155031      -4.264691543542006E-002
 -2.403030901513458E-002 -2.481534261249012E-002   8.05536498158056     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.88881488415374       0.987327911709104        2.75722676536955     
   2.00293238202711       0.928498995033969        2.80346565549358     
   5.85965881438944        4.95724821607413        2.83178866288366     
   5.79774581725493       0.688351664880208        6.76663285101292     
   1.77365228289764        4.75755558272464        2.45413865850533     
   1.62007842079055       0.682950627535823        6.72770691903180     
   5.67204814204372        4.51228109747745        6.81554086278106     
   1.75604449486120        4.48027790985554        6.72535100520133     
   7.86427867048130        2.74359725688468        4.73578808593895     
   3.76796487348030        2.70398061572753        4.81009608850374     
   7.78004049872680        6.59671432674693        4.95213733201600     
   3.75215665611393        6.65503836741296        4.80092710758211     
   7.87212026602419        2.72257615929458       0.676526395791230     
   3.84692645815628        2.80801056343175       0.707186375183145     
   7.71674627026213        6.64042526516667       0.646299378892457     
   3.78863980763904        6.70988653183125       0.768510383314997     
  0.166120680474687        2.47193900072252        2.70419689565372     
   7.59203294531071       0.722491285704905        5.28387409333173     
   5.71235101752551        2.94511155925428        4.43182390024363     
   3.53676853667405        3.19152484220037        2.81514272218579     
   3.99472475853335       0.884158295702846        4.67499381205456     
   1.84781476508331        2.33856510208731        5.03655098938514     
   7.33529449201946        6.89188785642594        3.13280060866238     
   7.81086568307084        4.77972201798844        4.42017817060701     
   5.84935259162296        6.36613505403309        5.31784652724887     
   4.06379049585697        6.40850856905754        2.67037729367744     
   3.57807211579688        4.64363458862141        5.05912284108306     
   1.71926322204887        6.98754049971865        4.44509983243536     
   7.55745644693466        3.01392968129556        6.71698987602152     
   7.59312292539225       0.715860790463680       0.455620765584543     
   5.86861137508484        2.89257096832473        1.06970118677289     
   4.21911842896981        2.56682235439936        6.74495663084013     
   4.13454522454224        1.01653922870766        1.06257151986251     
   1.81975574619760        2.48727115447521       0.333517849987153     
  0.180021833110517        6.34219648891932        6.64687027792706     
  4.054366075219832E-002   4.76551568946391       0.807473040098697     
   5.82884728930417        6.50109790060382       0.482364749289707     
   3.48404154265323        7.06832571469005        6.94375374492960     
   3.61175850538919        4.66259329435842       0.382945005380438     
   1.85005663649546        6.89965437441996        1.16863064595364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.168174237035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.451833925847409E-002  0.455049131178680       6.226937285087836E-002
 -9.735290946781621E-003 -0.448718781605961      -0.100783275683261     
  5.493637003905812E-002  -1.29090097723587       9.936459953106747E-002
  -1.19046009108758      -6.645273529222655E-002  0.484208839246058     
  0.407778762519351       0.769280062363604        1.18993186956864     
  0.308816622919561      -0.330628516330922       0.121813230726731     
  5.963474778422186E-002  0.458205187214410      -0.151319544634646     
  0.324106000449856       0.347251099701792      -0.382534028670601     
 -0.862666863055314       5.692553087286977E-002  0.526817985133458     
  0.868822388144443        1.31418550707664      -0.394636065726002     
 -0.133913179136529       0.396214447784424       -1.84883250024171     
  1.284839972366257E-002 -8.110519894304437E-002  0.198592187398354     
  -1.28305850282100      -0.397456089352970       0.808381220398217     
  0.482266085005939      -0.304343225643259       0.458714687473956     
   1.09958783104432      -0.130597852524395        1.02378083737465     
  0.396681178826828       0.513752372756875      -0.537953035614410     
  4.564629851010588E-002  5.686237002756493E-002 -5.911275990983812E-002
 -0.214348062400589      -0.608355375914456      -0.108235171983428     
  0.178799648340825      -7.146913902070685E-002 -0.104994384295047     
 -0.713359751837828      -0.790976615778681      -0.709781308895954     
  0.466235951146431      -0.704238865102222       -1.10713247628658     
  0.304327728799265        1.06460742212061       2.014925542703158E-002
 -0.249707793555423       0.474737612011642       -1.34464667871128     
   1.13586458564423      -0.532911048260727       0.122394136931691     
  0.176951588747303       0.401463036118002      -0.126218709370581     
 -0.221931992286098       0.430154397581137       0.335924066909040     
 -0.432406584456511      -0.330093158203532       0.650216535118416     
 -0.477100068245745      -0.370052789471189       5.610886684266672E-002
  0.337559686504023       5.191177749958006E-002 -7.205417166924920E-002
 -7.001004566114424E-002  0.227763621943830      -5.194180531592889E-002
  0.599464502425369       0.784882191846306      -0.134094956844162     
 -0.199055806277579      -9.886395355187372E-002  0.379663279426626     
 -0.493983866478238       -1.31379033025897       0.671039568530888     
  0.126921922045614       0.763368413620834       0.179188106461137     
  0.549051237661809      -0.145227015526581       0.207647150907163     
  0.171874775315233       0.157024871692704       0.309913435901497     
 -0.550276289586494      -0.373437911522785      -7.771557844243306E-002
  0.248062069271476      -0.562714139310798      -0.236883563676583     
 -0.523454957705263       0.244199037209638      -0.101124059477937     
 -0.632135244773153      -7.981774620454349E-002 -0.272204662877795     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.8424116673132        8.89669785406193       -17.9624020548410     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.06550057016644        2.04641786397524      -0.827368131127560     
**************************************************
     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
--------------------------------------------------
  3.467096154959151E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98656001574321      -4.797536190352743E-002  0.101131931789077     
  2.918685233147153E-002   7.80321312728141      -3.714608905850421E-002
 -2.405016996097171E-002 -2.483585238516291E-002   8.06202270567981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87988548824223        1.01433254538084        2.75493459727974     
   2.01723207844647       0.920004656134424        2.80273368816837     
   5.85572866514099        4.96062122494331        2.83002358082256     
   5.79094911157103       0.690239719018119        6.76710580355763     
   1.78526499304234        4.76695564001797        2.46415649328991     
   1.63418392319483       0.679897748235980        6.73467412458831     
   5.67722750920166        4.50854766689314        6.81899089020415     
   1.76063280208658        4.47099843169982        6.73742189084399     
   7.87408238083035        2.73869220576183        4.73151860267263     
   3.75461866229843        2.71341045760664        4.79170255050037     
   7.78832170049038        6.58671943830050        4.94389736220616     
   3.76274492843367        6.63386795940772        4.80444337382287     
   7.86066224631747        2.71920213448343       0.666649320582136     
   3.84748606043985        2.83044760762830       0.701953291885787     
   7.74526957334739        6.62653217405790       0.634580151586697     
   3.78707283632157        6.71795319894553       0.758781891155078     
  0.177951913930669        2.43721456849613        2.70664392537389     
   7.59665016607630       0.712241994235188        5.29308516395505     
   5.64952488918349        2.96778350566677        4.42422565963229     
   3.55347442327823        3.21002637247430        2.79811669427688     
   4.01370464067313       0.891712873613509        4.64438246804044     
   1.83465387900088        2.32747557390734        5.03218757726742     
   7.32557380906455        6.89281914876883        3.10280786531468     
   7.83498171074593        4.80066359160119        4.36805878235131     
   5.89656815411600        6.36993275816432        5.28828007670794     
   4.06810061698503        6.41248530841616        2.68645790776839     
   3.58267104630992        4.68000002498274        5.05703611946851     
   1.72916479270303        6.95733967837918        4.42247261275961     
   7.55192977014534        3.02332305207184        6.70383572906474     
   7.57540616032305       0.749092765591802       0.416277206433436     
   5.86015217629572        2.92056832264166        1.01284191456105     
   4.18395944370251        2.57394287158467        6.74395401457675     
   4.14345672895612        1.02242437938335        1.05908772945382     
   1.78674511009360        2.49710743796530       0.305541510504316     
  0.184538698900929        6.36181308506893        6.63891160801768     
  4.160701957347970E-002   4.77022626287335       0.789596635514809     
   5.82937753956464        6.53784430796283       0.474029195614898     
   3.53690621882276        7.07395795631466        6.95216232848241     
   3.60721327783139        4.71341865277263       0.364768033100032     
   1.83997276756080        6.85442057206162        1.18866163188043     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.200582608122     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.189605345349920E-002  0.100286274019798       2.303944003998792E-002
 -9.601101619910259E-002 -0.535281055386526      -3.561981671922414E-002
  0.121628192955891       -1.03098837910246       3.289204722894328E-002
  -1.08455810338350      -8.735645134405787E-002  0.475742622805814     
  0.246994443225594       0.785625897918379        1.21495812719618     
  0.162945933186153      -0.268071292609800      -2.530252333944492E-002
 -3.074056093469861E-002  0.563780023346446      -0.174589710071406     
  0.241999734713928       0.355939107240651      -0.416475022283712     
 -0.902551283659778       0.111639716444374       0.417415751797041     
  0.874842606333182        1.28429770038374      -0.204792027916046     
 -0.139942261147002       0.770237817439715       -2.26811919223698     
  4.113790588932715E-002  0.318453348119407       9.148474585647498E-002
  -1.20385884133274      -0.208791023672860       0.677476644417278     
  0.340367309446269      -0.298613395115695       0.355730992433368     
  0.621820476064288       0.389107316642943        1.04456486250855     
  0.704792647728909       0.474926490696268      -0.187190177470150     
 -0.162277772694927       0.193726656305132      -9.482184797472450E-002
 -0.143526593062733      -0.363927808271938      -0.211581530654645     
  0.661702917634934      -2.969208748152805E-002 -3.996548505779875E-002
 -0.794717838118082      -0.785883130175135      -0.816462694736289     
  0.304935029580569      -0.786648541645017       -1.02200947230685     
  0.603647586776455        1.07351969535843       1.718404418640833E-002
 -0.201343070478460       0.586353233345031       -1.16079135564085     
   1.07277057057737       -1.09033457478536       0.254886400536256     
 -0.231027197162928       0.185716010363179       9.195236206209424E-002
 -0.289986137789769       0.464644987095426       0.100616145553032     
 -0.522994551314492      -0.731325679238659       0.669723582957153     
 -0.436319702213597      -0.232442280495130       0.136216055153897     
  0.333072545733621       0.133006325687707      -0.115223757243692     
  0.190336599126936      -1.081649155756150E-003  8.435518894175928E-002
  0.776917818440887       0.735600384704077       3.065378148717950E-002
 -0.193430259609355      -2.523550324730529E-002  0.412736928732894     
 -0.685644082692854       -1.09486547223735       0.629669414997596     
  0.319924493704161       0.739334220142906       0.278097320145971     
  0.697709236875232      -0.388999769327559       0.462030712980523     
  0.180370856089023      -0.305916218618272       0.352001415624002     
 -0.365889933049458      -0.560277911574106      -0.109317197167046     
 -3.478519817654205E-002 -0.413791793559162      -0.456149971399954     
 -0.470127978907206      -0.329300471800649      -1.871178844148559E-002
 -0.545751079261931       0.243735252084651      -0.479871169380543     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9796160962105        6.12675212318989       -17.8771027644258     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.23922860694181       0.540218699542216       0.772492317067365     
**************************************************
     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
--------------------------------------------------
  3.484138003224923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99286235832911      -4.186318259306671E-002  9.048039346486735E-002
  2.913586781810569E-002   7.79566830910501      -2.944976839063604E-002
 -2.406861428433991E-002 -2.485489925648407E-002   8.06820555403434     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.87202584016348        1.04213638155508        2.75348054875851     
   2.03221498071697       0.910618466915174        2.80225232592151     
   5.85331607940171        4.96433711997270        2.82961592507006     
   5.78250867434438       0.693189674014949        6.77080481845011     
   1.79635155561716        4.77781447056861        2.47737780326990     
   1.64907891999758       0.676780874034115        6.74301958531868     
   5.68252257796460        4.50616527417745        6.82452551034276     
   1.76541327827732        4.46302060231675        6.74947908187528     
   7.88085218439786        2.73245001099196        4.73171131153275     
   3.74570720367719        2.72793568130540        4.77376248101072     
   7.79871607384806        6.58159150508668        4.92848119083493     
   3.77347989182052        6.61411289131615        4.81108137333232     
   7.84644986582381        2.71548333304004       0.662129679697315     
   3.85085421203555        2.85201716078083       0.700527204867549     
   7.77803313322511        6.61500689713625       0.629844896655842     
   3.78772717315713        6.72811209016195       0.751353928081252     
  0.186379305786227        2.40625252766802        2.70779892928008     
   7.59806605875762       0.697632995774208        5.30041241894014     
   5.60049792501998        2.98584983386219        4.41870148023996     
   3.56112007563734        3.21495468843188        2.77757244786450     
   4.03704703780607       0.883706427427910        4.59939036992443     
   1.83029181849267        2.33396875073175        5.02982848520462     
   7.31345660413158        6.90549696659568        3.06272823511342     
   7.87950803023525        4.80437588443804        4.31951355452181     
   5.93310284267751        6.37860721246594        5.26251137382041     
   4.07265748084196        6.42428285498683        2.70645800803120     
   3.58013817845596        4.71050598456996        5.06487873734505     
   1.73332177247325        6.92846873129178        4.40171298685800     
   7.54944783129062        3.03512158060077        6.68833130927653     
   7.56514402457558       0.784420965444727       0.381427464791433     
   5.85926678556717        2.95868850322025       0.958602345880896     
   4.14520755128478        2.58076618516771        6.74852440878099     
   4.14246603657243        1.01464233151618        1.06563667008189     
   1.76074609292125        2.51914262757688       0.284168408850866     
  0.197308059212700        6.37516904087105        6.63363838340768     
  4.220095023942682E-002   4.77322515640336       0.779300315314884     
   5.82294139166437        6.56988935635424       0.468943728098401     
   3.58680704563806        7.07252534467252        6.95373696160873     
   3.59678866805513        4.76307352702181       0.350691365668479     
   1.82491154997204        6.81178059319944        1.20033103151459     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.276364138568     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.130656689375321      -0.236982937462313       2.155167326734988E-003
 -0.135403063441893      -0.560281713816311       3.264994984156801E-003
  0.202094620379235      -0.746044749317942      -4.786309508530672E-002
 -0.991360884056951      -0.118970631276321       0.412156014612306     
  0.111032359097729       0.695011400520426        1.20901993876533     
  5.119444921898460E-002 -0.127983952593897      -0.153213466083767     
 -0.130122350232095       0.679047480320299      -0.175010010941163     
  0.152627945479819       0.339270270685623      -0.438365037411622     
 -0.829319999091849       0.133932399111433       0.246958637899242     
  0.762814935873011       0.974011142310843      -5.539974437458503E-002
 -7.836479501040390E-002  0.940220936178966       -2.40345325180034     
  7.401980696281117E-002  0.762061276453671      -3.585110238722067E-002
 -0.954171897420132       6.225100313597370E-002  0.502104641631609     
  0.126204136279699      -0.356626508446458       0.264223727453377     
  0.107171017582817       0.791655344569246        1.00493803190389     
  0.921546339133855       0.423960838906276       9.583760990023892E-002
 -0.343992794146742       0.295722371264795      -3.504674488339974E-002
 -2.828039712061033E-002 -6.750120175394975E-002 -0.305258251324256     
   1.06933571140612       6.205548782756606E-002  1.978682745189067E-002
 -0.784406662418727      -0.698344694967217      -0.899678712403470     
  0.100821652809564      -0.605211682597007      -0.824243476959952     
  0.749846717927180       0.925138390389055       3.822526323086178E-002
 -0.111619072142429       0.510123891366980      -0.871839210139359     
  0.837548313344495       -1.23909414293765       0.349196869992649     
 -0.488295931320477      -9.098392526374573E-002  0.241257478940655     
 -0.342840799311584       0.378618337271582      -7.784824104369266E-002
 -0.511640003734918       -1.05084481564618       0.610983291602722     
 -0.387616939805851      -8.073668163246955E-002  0.183157373018533     
  0.301272310051201       0.153305201848716      -0.156779043893923     
  0.370370578126314      -0.233678490298912       0.177698191211126     
  0.788731052924576       0.590856187277163       0.205996241626722     
 -0.107418145693859      -1.737073544100584E-003  0.463742367760484     
 -0.794492988980384      -0.757807162528452       0.502869182465231     
  0.398951043264225       0.589001724429990       0.334864192435444     
  0.719315090236034      -0.522194265217589       0.579603783292942     
  0.147558298956599      -0.690368510502248       0.389345485340314     
 -4.247180792215905E-002 -0.704591212818892      -0.144356201800425     
 -0.306013597821463      -0.232092404552406      -0.653601454306110     
 -0.335373514967515      -0.804865129222711       8.396732347350866E-002
 -0.421771216711394       0.598057688463135      -0.626202312152931     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.1515015364670        3.08301023783534       -19.4028011880420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.59688514411178       -1.73482399272442        1.75861827456380     
**************************************************
     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
--------------------------------------------------
  3.484138003224923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90867117302411       0.135564194656960       1.944161305410264E-002
  3.144147228717240E-002   8.30197352603427      -0.170448623631100     
 -2.307367200974421E-002 -2.382745373338743E-002   7.73468411861317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89624317749301        1.47388352916551        2.47872366126631     
   2.04039768024035        1.25498730258511        2.53410662333483     
   5.99227182517854        5.48471234969295        2.49362694955289     
   5.53886778774511       0.822152774703316        6.31673829638746     
   2.02112989972698        5.70112280554813        2.38187465556693     
   1.65133505377993        1.12172233453817        6.42800157252933     
   5.50886027779327        5.01462318249783        6.33448723393679     
   1.62639850645022        5.18367235328838        6.31156056512458     
   7.78597449718713        3.42644794614540        4.44241099513142     
   3.71146383447712        3.28367777815050        4.39781244858249     
   7.76142646023151        7.52389946615016        4.27085088223932     
   3.77726814053992        7.30900288162295        4.31453656278527     
   7.79902115401445        3.32408175453733       0.658869038004637     
   3.75118175488169        3.19221017158405       0.529824251761051     
   7.67896582063245        7.56434142858397       0.380193503437619     
   3.77840018996993        7.43685249667113       0.431543116724914     
  7.252768083541562E-002   2.76303783176858        2.54986731592860     
   7.53506866302263        1.20110946542009        4.92551355565574     
   5.86986962025972        3.57533738658324        3.93890888753469     
   3.32931639589619        3.55259598352723        2.47520531615612     
   3.92702393406734        1.22561651751112        4.09911745712732     
   1.74838327006292        3.00763927665799        4.67240923324716     
   7.34545801778538        7.97094272770464        2.47500333406797     
  0.138937253953663        5.47223460533438        3.82617979516096     
   5.70976836760037        6.94691116637595        4.70807895874067     
   4.09478133491121        6.91665906278679        2.43242191052831     
   3.59540259673911        5.16383727474174        4.73989371343262     
   1.82235471002400        7.59811487135343        3.89468388269227     
   7.58851850486153        3.68824114914987        6.42138782376601     
   7.47547503533134        1.14882349601271       0.371627969145023     
   5.75214559659007        3.77485245511082       0.814332564245584     
   4.19026645715744        2.96841671600151        6.24186765654150     
   4.11371804516109        1.38730098970824       0.799742158525283     
   1.88642274445772        2.74644029460785       0.389198076782587     
  0.232165701173892        7.03002764643701        6.19082634370263     
  0.173137221424961        5.64551414084217       0.747348638307461     
   5.63785954264342        7.19444691909440      -4.831565227372089E-002
   3.50399646373654        7.83478983789946        6.16262277425521     
   3.46356880233420        5.18224757867988       1.963892949641869E-002
   1.94563256658858        7.81438630799100       0.837146578970503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.286784813026     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104278943319489       0.628819666474302       0.420829948906292     
 -0.645459641974103       0.839536060741565       0.490245193143186     
  0.238152406706557       0.188230536064915      -0.118514822400195     
  0.681677973004861       0.532311152389195       1.239807088605497E-002
 -0.620277076534142       -1.20042817973912      -0.336080243957297     
 -0.771595859969459      -0.459365299125784      -0.773883926861941     
  0.377032568273493       0.858877313045403       7.384966409481236E-002
 -0.111548855253286      -0.207614444300632      -0.408843691657003     
 -0.240147000024005      -0.857135722368294      -0.481552334688230     
  0.346262185471390      -0.443221829869875      -0.748310336746379     
 -5.050663888232149E-002  0.188957124655640       0.911353012751066     
  0.301766937865953       0.237150743437538       0.278940705977150     
 -0.337684611986185      -4.236138661687427E-002 -0.584006053163924     
  0.664448624318717        1.63912639532432       1.807004788430401E-002
  0.345397767825737       5.407606230885211E-002  0.658465434133578     
  0.727804195861075      -0.237860997642481      -0.418574572030729     
 -4.715378996970709E-003  0.159561715569974      -0.346825572227611     
 -0.356929718873359       -1.05087084314804      -0.113860046546841     
  0.144629843699388       0.105419890390746       0.828800736209826     
  0.407138688193360      -2.720797895121896E-002  0.339618969743866     
  0.656332522552226       0.658098467820801      -0.145136238235103     
 -0.400658829393442      -0.203168884824047       0.858374270875658     
 -0.103007654758190      -0.784881889164531      -0.627548709156023     
 -0.163443524119690      -2.284556961666095E-002  0.537419320144081     
 -0.255924911944630       0.725339625084453      -0.323782458804774     
 -2.936839426620125E-002  0.531208589132199      -0.661881713257408     
 -0.567128697599481       8.866476044858525E-002 -0.128680514960681     
   1.02818239154604       0.171245744497907       0.210185579660401     
  0.151219169908590       0.347137907840436      -0.451235802606091     
 -0.486941844934723       8.343379171836725E-002 -0.704398733546094     
  0.318990166302338      -0.671017694698622       0.116393356865177     
 -0.193176126731297      -0.607157451514914       0.279151561783031     
  0.292805332645446       -1.02164802973546       0.243041480738445     
 -0.948401269780709       0.580286145895643      -0.421121430168740     
 -1.060383476509023E-002  0.798543291353302      -0.220845984205772     
  4.305513356055911E-002  -1.00925057154216       0.318288344836872     
 -1.530887587233878E-002 -4.343564577372042E-002  0.690132550608575     
 -0.512323053391290      -0.164679234712674       0.489766305316940     
 -0.175976559438836       7.225408690582028E-002  0.866963930294398     
  0.172823474450720      -0.462137303365562      -0.599040138330502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  3.346989357524417E-002  -30.0074531173035        4.08265295994623     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1773590856050        14.4234848352494      -0.394757794591543     
**************************************************
     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
--------------------------------------------------
  3.484138003224923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91162084511635       0.125421351415559       1.958096839266946E-002
  3.145712472981259E-002   8.30556167068765      -0.171216623023901     
 -2.307477834206358E-002 -2.382859620789644E-002   7.73505497987058     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.89993933454677        1.47235244137470        2.48108573699148     
   2.04043790946064        1.25395510810265        2.52869540825401     
   6.00168441614323        5.48883067971696        2.49969670978745     
   5.56051924786963       0.811785011547606        6.30499138938828     
   2.00923937313906        5.70844813555912        2.37522683468219     
   1.65101685009483        1.11411137433269        6.42354200658288     
   5.51947515791716        5.00682248238504        6.33574309675766     
   1.62727018843728        5.18195079551489        6.28889552359320     
   7.78046331509196        3.42664506059711        4.42945678582839     
   3.72024955980867        3.28338041123257        4.38286695275117     
   7.76170257764638        7.51663079199332        4.28300132060781     
   3.77278422588664        7.28399439040869        4.32469614555237     
   7.80098391828518        3.31625342699591       0.652693912189308     
   3.76354755250727        3.18168416205569       0.545022895968288     
   7.68322293274914        7.55065112319912       0.391035888835416     
   3.76333332925690        7.43136321825776       0.426532510905575     
  0.104747856865299        2.78695766190493        2.52519305626681     
   7.55470590290709        1.20662257214195        4.95312927602423     
   5.91246377603775        3.58845609532710        3.95778853454255     
   3.33072391187829        3.53175229487100        2.46389754274405     
   3.91903994616438        1.23442839508385        4.10117334357767     
   1.73497684781647        3.03978332711411        4.70641689860716     
   7.36858009127648        7.94185695670284        2.48715767768042     
  0.134208468361114        5.48652287760229        3.82255391754865     
   5.71631895292117        6.92902719301814        4.73679979913748     
   4.10129230227554        6.95495366727646        2.43745242419168     
   3.60140911557279        5.16183846878796        4.73444217973729     
   1.81213295695184        7.59740682373420        3.92741890195434     
   7.52219184780422        3.63656154492284        6.38276639283305     
   7.46471022958243        1.14255347095567       0.354113858426889     
   5.75778537052395        3.76522252093994       0.846759566872985     
   4.23258160834321        2.99258246801934        6.27204836574821     
   4.08169892636600        1.36839002477864       0.794962953952280     
   1.86978983837431        2.71592725030413       0.372600844550413     
  0.213073369753589        7.05384114510504        6.21063857081411     
  0.183183010439370        5.66450210109303       0.761125059248904     
   5.68216751062978        7.21914159824048      -9.929297994446045E-003
   3.53279932617430        7.84936957375146        6.13682700854324     
   3.44612460060650        5.19185388856116       4.911768930808433E-004
   1.97367945646088        7.82284987400594       0.835146154163110     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.212982656565     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.149400406452515       0.453513677238098       0.252055664286310     
 -0.601852256410900       0.822863485019308       0.585430987455596     
  0.114187585079885       0.311938244181096      -0.141440662060596     
  0.618182805996139       0.650289455285069       0.254637784656553     
 -0.418673339232318       -1.14336477052371      -0.248869213906471     
 -0.726774359499762      -0.430290040799433      -0.854135425882576     
  0.321193485744070       0.925442767863103       0.149169301235356     
 -0.195341180836388      -0.260785504136822      -0.372697752113275     
  7.081066682609365E-002 -0.922321595361605      -0.305328849784614     
  0.329379226696921      -0.547139097613399      -0.236689556218688     
  3.169201749474783E-002  0.222738805261991       0.982331659140096     
  0.397816544175819       0.374364151513988       0.173862964824566     
 -0.350202190975298      -0.141134790983921      -0.806390456570839     
  0.378343288891357        1.57978610731442      -0.306266065542935     
  0.180766126253527       0.540205464420969       0.538779392995998     
   1.51489759165533      -0.203131443066548      -0.500579641796926     
 -0.155884210786111       6.210572274109263E-002 -0.126449188678055     
 -0.416549435344263       -1.19153249178863      -0.474564190812757     
 -8.403451840505671E-002  3.592606256712889E-002  0.489554911355732     
  0.372673841978246       8.816475569023563E-002  0.180660732430229     
  0.728684744819781       0.793657672597210      -0.210085658254958     
 -0.486489680973710      -0.186244384424613       0.734996356533663     
 -0.269737826295337      -0.413303558166300      -0.655294364593162     
 -7.389326399818036E-002 -0.109069738518288       0.592785013964725     
 -0.104769563643367       0.807491550618354      -0.544124883892460     
 -0.120770928222022       0.273634942653524      -0.609083570830413     
 -0.580538790937969       8.490477603979925E-002 -0.227738936334082     
  0.964764900646642       0.114884594849299       6.778558241518295E-002
  0.439636652308904       0.602800320953216       6.589767404274641E-002
 -0.426051950078585      -5.571507846013603E-002 -0.421001959914917     
  0.373102104699276      -0.667691586818893       0.120024349519891     
 -0.368467925539992      -0.785283373699941       0.103187188170099     
  0.512924190706072      -0.882709365451994       0.381902067785568     
 -0.775719165600493       0.879258516184792      -0.304347899112016     
  0.207539286348667       0.518344842281696      -0.389295579870029     
  7.906419496712280E-002  -1.31087540873535       0.225381073627062     
 -0.470647743708434      -0.194330522099459       0.598007090861686     
 -0.644668487968208      -0.292681451339849       0.806908595514775     
 -0.116740048774470       0.106899804854599        1.01252121863969     
 -0.420032918994140      -0.511513834480188      -0.558243647117262     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.630700720002564       -32.4127122569479        5.34964605965356     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.0278529410678        15.0229234199388      -0.411716579411865     
**************************************************
     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
--------------------------------------------------
  3.484138003224923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91503811355939       0.117513766897535       1.989447667490442E-002
  3.146778909944061E-002   8.30813666134476      -0.171576487095896     
 -2.307248206659056E-002 -2.382622491659915E-002   7.73428522959284     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.90501251937118        1.47262796143898        2.48330751784590     
   2.04003199251055        1.25548718881067        2.52284361315539     
   6.01226792699287        5.49462234164772        2.50568743098384     
   5.58339621704985       0.804149264182540        6.29199346538675     
   1.99698885925787        5.71357033418318        2.36694930123104     
   1.64927161684612        1.10605972205544        6.41638501589435     
   5.53112364666212        5.00120060582761        6.33568844166549     
   1.62718432570888        5.17954780234009        6.26462546259984     
   7.77478572231093        3.42497106326371        4.41446812284955     
   3.73118378351526        3.28271759778401        4.36655061465153     
   7.76476017808484        7.51154885927531        4.29910121627332     
   3.77054811330116        7.26076740150967        4.33721102975075     
   7.80210606707965        3.31058147623813       0.643624068228042     
   3.77688826986404        3.17872383319703       0.559297452743278     
   7.68800742861622        7.54012888968828       0.404375000254208     
   3.75514958338920        7.42463869586942       0.419929677057504     
  0.132926467051041        2.81330278823479        2.49668303687431     
   7.56996170873748        1.19617962101976        4.97439649977155     
   5.95068209664886        3.59894157859796        3.98660274148907     
   3.33836119043737        3.51626130296504        2.45564438278120     
   3.91935035810069        1.25224016916896        4.10622585501185     
   1.72356068815975        3.06744344453570        4.75075222453897     
   7.39093968979528        7.90731314030082        2.48978836704019     
  0.130659859940950        5.49801072831233        3.82757401177628     
   5.72146570965901        6.92490304741431        4.75709302487750     
   4.11080993449040        6.99545969469164        2.43295587938002     
   3.59318533961128        5.16871266648096        4.72339633127363     
   1.81554832563783        7.59738395806655        3.96180610635960     
   7.46477792642143        3.59251001793707        6.34337964934728     
   7.44898761232588        1.13903819291172       0.331903179354467     
   5.76923563675497        3.75028069066346       0.881771539125514     
   4.27062689889017        3.00402866132791        6.30567497254205     
   4.05695849960386        1.33548257121661       0.793029910193004     
   1.84632967441838        2.69557447856297       0.351805577746208     
  0.198252431433510        7.08307809782412        6.22623024415619     
  0.190643141943876        5.65896889931101       0.779261973391292     
   5.71776457003223        7.23917820355829       4.238967219483718E-002
   3.55431655000358        7.86280978420197        6.12017003664324     
   3.42814265847002        5.20487938358236       3.069637431298031E-005
   1.99733063410380        7.82087138668672       0.825170098323600     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.169762680271     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.133081290462704       0.214967021847639       4.702176179286995E-002
 -0.481035717565274       0.698163894035429       0.567115328451299     
  2.309459681415355E-002  0.463945639191419      -0.198480025473110     
  0.498821013216151       0.737529662252509       0.536855556760839     
 -0.227626740912453       -1.04226028655364      -0.154657672135555     
 -0.633736039826144      -0.420543213276036      -0.851896610958613     
  0.219145369100902       0.950649749547272       0.241666638819979     
 -0.226683171987812      -0.261872415283098      -0.267486881565900     
  0.531880364958951      -0.938032744262988      -5.881609869124030E-002
  0.241205880739025      -0.585117318210784       0.188366209073402     
  0.105981001736296       0.239891750266106       0.911873475662740     
  0.466616465721462       0.486482069212870      -4.812986340373739E-002
 -0.348255815020292      -0.187794807195460       -1.00860754345646     
  0.163410101840195        1.25673115758645      -0.583681138667142     
  0.114685561176930       0.754373755431190       0.464694917547273     
   2.09054613465127      -0.114951632259075      -0.491393494336147     
 -0.257317941039518      -4.003178357693604E-002  0.199851651924361     
 -0.435827911573368       -1.21251418612605      -0.838700849535014     
 -0.551370369196590       1.991677760017348E-002  0.118737425026456     
  0.302830860371552       0.140945965482890       0.106362862197966     
  0.734246088758296       0.925888480304060      -0.294460624638749     
 -0.419850448724462      -0.180760944066511       0.517451282788249     
 -0.357967974251880      -7.103598719925017E-002 -0.640710136417853     
  1.444858190068831E-003 -0.174844629646678       0.635096920913884     
 -9.065946823372661E-002  0.780737375959897      -0.662224738249476     
 -0.214033772944702       4.243619018558448E-002 -0.434099830209660     
 -0.477485575360746      -8.932529382464843E-002 -0.255489131312050     
  0.928192050500088       8.993245482205880E-002 -9.223777680817126E-002
  0.612979167224856       0.769598122622048       0.515019578396134     
 -0.326638769037364      -0.184217688813198      -0.133544763368997     
  0.418342073510985      -0.619727675635940       7.688679967312768E-002
 -0.516817854421839      -0.801904902962336      -7.027694310064113E-002
  0.614193707183082      -0.530238120148795       0.491783357501042     
 -0.580859957789973        1.08378411028869      -0.135867429940001     
  0.348511549454148       0.216627524416764      -0.416413933472839     
  2.974111367817184E-002  -1.28815892610353       4.645006348194563E-002
 -0.835239683941740      -0.383862821269583       0.376035803193512     
 -0.681312362487430      -0.406897310033953        1.04551548357543     
 -1.851028227014182E-002  0.131261147952577        1.00278574253961     
 -0.922433267729681      -0.462874085969456      -0.427661209821912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.89897718826804       -37.6558447317213        5.21328810385362     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.4630606262103        15.5468631209603      -0.440961556669946     
**************************************************
     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
--------------------------------------------------
  3.484138003224923E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93259792427038       9.617178458997989E-002  2.445332603236957E-002
  3.137573422424281E-002   8.29749160906881      -0.153946939788529     
 -2.305485468482680E-002 -2.380802167511590E-002   7.72837623384493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93469787259240        1.48835657607852        2.49680729668116     
   2.04337078892079        1.27419060581283        2.49976023239063     
   6.06274778186356        5.53246292049877        2.54276912621577     
   5.68973512459321       0.813024940377825        6.25184914205635     
   1.94449301543856        5.69909546568025        2.33043742551123     
   1.62276133982460        1.06302315221596        6.36684698142245     
   5.58406129159616        4.99476250595747        6.35214558484424     
   1.62201591341137        5.14976678986745        6.16673606716709     
   7.79102138568990        3.36800470361328        4.37232466607077     
   3.79921876732513        3.25919141974129        4.33184308050537     
   7.78378152181023        7.48781987945012        4.41438515629963     
   3.78709986610558        7.19553308468010        4.40002550544665     
   7.78978374223361        3.28586849737680       0.551445650058079     
   3.83591009333282        3.21780835042279       0.597679639658908     
   7.71110739384974        7.52140287831280       0.502528209863766     
   3.84216251885503        7.36978735593720       0.397897621487284     
  0.195879624019757        2.90733864075916        2.48244801598631     
   7.59858575021191        1.02127113562969        4.84671587999999     
   5.91249542794767        3.62885944984312        4.14401454404903     
   3.43160608848008        3.46973278459517        2.42773898514423     
   4.05090067954036        1.44386472064853        4.08572236766033     
   1.69802727738151        3.11436417982148        4.96154562551712     
   7.44871200242490        7.74117969939075        2.42371841099808     
  0.138254337325253        5.49977617525681        3.98967124798808     
   5.71572825637713        7.01346926021189        4.73800420257061     
   4.10086135316319        7.13433645183237        2.42987655936077     
   3.47410017949227        5.19843988529002        4.62357883925843     
   1.94147437826275        7.61600571957359        4.09972186872352     
   7.37727710734150        3.57613939900945        6.30233502152263     
   7.35698897585860        1.14358270007821       0.270712489100755     
   5.91186074237650        3.62657029761578        1.06803110523504     
   4.33047926815523        2.94230624715697        6.45699737023645     
   4.06013782088209        1.16841966183664       0.899784077188716     
   1.65295639853575        2.79712279717645       0.241055401332380     
  0.222448716600331        7.20474541206170        6.27792443081095     
  0.165474266451316        5.40438309154571       0.820144507237268     
   5.73121230461065        7.19649176377526       0.316813213883691     
   3.55837918558468        7.84783632526956        6.24904272602355     
   3.36532071264631        5.28799392282439       0.154861051934624     
   1.90874102580957        7.72064298421413       0.756551465976428     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.588941037095     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.154808515365798      -0.332549825570529      -0.620771922163750     
  0.273189702066493      -0.214302636493921      -0.242443801515737     
 -0.225602445123281       0.409357704829556      -0.546383313752203     
 -0.714850157078956       0.835054552787323        1.28631176790192     
  0.301538063658250      -0.597638953276220      -0.147099666890792     
  9.502161324021229E-002 -0.296236461328285       0.224052164378878     
 -0.333020871355384       0.556694067208917       0.295827346108553     
 -9.840001437108110E-002  0.150641574752834        1.05781370811761     
  0.151765778620782      -0.142355145932472       0.805522700013167     
 -0.191841814475518       0.678032009622591       0.646891075559655     
  0.507946765064203      -0.825500784815325      -0.949836374690262     
  0.292121366096415       0.917377792452491      -0.339329353211272     
 -0.509521697431673       0.206402946633365       0.247229868747077     
 -0.192423730761874      -0.142856158529329      -0.675767542592518     
  0.615356427039423      -0.294877352208084      -0.248672181777752     
 -0.209935665649149       0.667825771786389        1.06450242262664     
 -0.106668758396484      -0.534881830292064       0.521194362736902     
 -0.424076174326285       0.766916902406336      -0.583446149921778     
 -8.451904840192583E-002  8.094412831409786E-002 -0.530917213565085     
 -0.468949108827779       0.245934112327533       0.273441493287964     
  0.122562333565627      -0.409386871604861      -3.058272262678328E-002
  6.022343645065673E-002 -0.768702363150283      -0.894868289675675     
 -1.916282753269628E-002  0.332341388984417       0.202896084651711     
  1.609957283314535E-002 -0.145208596452426       0.365846884650524     
 -0.229778084158139      -3.574688139869514E-002 -3.026610525257550E-002
 -0.249461465176719      -0.591121508331673       0.213899810539439     
  0.352627670616133      -0.781850652416233       0.193054322863465     
  8.681064613736238E-002  0.307193932952261      -0.555091963489058     
  0.612519653470179       0.288446931541066       0.318310766578571     
  0.120314978365545      -2.810443984021165E-002  0.327239460849746     
 -8.926918875934253E-002 -3.426748146551129E-002 -0.563626300048983     
 -0.379624209850163       9.573573173864486E-002 -0.405765844370499     
  6.970637000494687E-002  0.925647432014961       0.235868322104177     
  0.825656120493293       0.189958112290360       3.047257590326414E-002
 -0.233278449553536      -0.453165634161498       0.487172777212606     
 -0.363305248190472       0.392953894752350      -0.390272422039762     
 -0.521964450080095      -0.871330339168898       -1.05027455494865     
  0.248742070333244      -0.390462079436641      -0.228544607681433     
  0.662629094245945      -0.295153829695905       3.325694935089670E-002
  0.385382784881346       0.128348010735095       0.212638946221163     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.12543040895703       -45.7395929794381       -1.72461129725691     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6203658296276        14.4264575723499       0.220969386048578     
**************************************************
     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
--------------------------------------------------
  3.516300472372092E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93786163466789       9.724236407879527E-002  2.759114832076286E-002
  3.132487310770508E-002   8.29042437765302      -0.145693289989540     
 -2.305097786145171E-002 -2.380401820182451E-002   7.72707665724619     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.94077742528780        1.49327391778864        2.49992830142480     
   2.04427957911087        1.27749003586684        2.49558521105639     
   6.07518977200921        5.54569309290260        2.55448985544323     
   5.71241084056074       0.826083659806961        6.25014809490948     
   1.93597246584479        5.68779275587821        2.32364983911636     
   1.61772263048889        1.05166511639548        6.35677313172374     
   5.59783791719824        4.99872583891610        6.36152340410925     
   1.62062134196692        5.14138676271867        6.15491993645927     
   7.80250108794510        3.35338683629034        4.37584557200640     
   3.81456130776288        3.25938860208832        4.34032674834631     
   7.79433637988393        7.47774753616549        4.43730357222560     
   3.79565978782906        7.19670565306741        4.41553865350822     
   7.78420044669408        3.28462161530496       0.527469504240296     
   3.84612414405389        3.22886791073734       0.595350478656574     
   7.72682208895456        7.51997331767182       0.527919851527503     
   3.87042464861876        7.36123901959007       0.403365553624731     
  0.194145254860575        2.90331681947194        2.51508437629480     
   7.59138184457097        1.00192538359345        4.76378636442895     
   5.87151863216419        3.64043389333215        4.16461968664987     
   3.44622787633063        3.47225143181427        2.41902298585814     
   4.09233434977214        1.47417113681451        4.08000450750831     
   1.70069439043962        3.08603530722477        4.97737197745159     
   7.46222016711026        7.72098732574567        2.42039750314996     
  0.143465465764230        5.48499195996550        4.05308839842952     
   5.71172134045935        7.04161932079380        4.72826290314515     
   4.08857641932102        7.14043237988120        2.43924284365151     
   3.45472751046747        5.18221641410411        4.60294693718514     
   1.97818155979169        7.63404743513999        4.11113609566966     
   7.39241886567541        3.60710204508393        6.32332285315795     
   7.34185911084174        1.14634127665116       0.276275684030298     
   5.96308468326641        3.59990105131672        1.09811494315541     
   4.32202697353220        2.92233356614940        6.48190035677384     
   4.07553790805416        1.16478149067228       0.947622653487887     
   1.62598807111686        2.84387828907484       0.219812288506900     
  0.236696183815454        7.21158031553295        6.29678520366499     
  0.132871850572092        5.33476223047913       0.806462069030828     
   5.72289268284342        7.15232035925805       0.347402830539712     
   3.55520711252554        7.82659224581860        6.29319299890674     
   3.37421441910826        5.30154215220191       0.210012556373941     
   1.86388035653987        7.69373830664394       0.744414609242328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.410020938361     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.163620939842776E-002 -0.281373043518480      -0.536573333348391     
  0.380124352665216      -0.206953807723083      -0.227458378466484     
 -0.347530673788637       0.165135410375446      -0.609636731042235     
 -0.860853656377608       0.806708858602360        1.16913223888503     
  0.362548702719988      -0.601165415491575      -0.170724423511906     
  0.198958665583663      -0.184373788290047       0.385157870791547     
 -0.391741660037460       0.490303364567391       0.254478623595861     
 -2.066976831608912E-002  9.088396802387548E-002   1.28724684495222     
 -0.239032300618900       6.553264166917128E-003  0.937024111009510     
 -0.293477374476650       0.871690990946858       0.471245131201139     
  0.505778598329877       -1.07330097236842       -1.15161918105544     
  0.256917582595164       0.802317397627014      -0.439128494616816     
 -0.440770947031471       0.271670709044141       0.828414250522892     
 -0.245761788837801      -0.197051000945444      -0.311910437312511     
  0.555602826679927      -0.465137940627896      -0.471777643151026     
 -0.790332169700289       0.615088420677762        1.44734631152219     
  3.854999655052153E-002 -0.554403366368900       0.156002854213498     
 -0.412323715399566        1.19278326642267      -2.089828513401793E-002
  0.458472534143696       0.122766099469680      -0.406645591918665     
 -0.606064620939775       0.240395973305874       0.251442737642445     
 -2.542761176760319E-002 -0.835479527040548       0.113536414273895     
  0.141268345669324      -0.771652556893676      -0.982151788193134     
  4.103729857242401E-002  0.119176426655912       0.302581324429294     
  1.531366434612651E-002 -6.455451340798944E-002  0.120331648327110     
 -0.114467532087408      -0.200480194082645       0.146672400288564     
 -0.204519815865383      -0.630178511038253       0.224806120680159     
  0.372108284503654      -0.487417644836799       0.337779134769168     
 -0.281763402602203       0.315423127996240      -0.487002518162161     
  0.474729046402560       7.326801838990900E-002 -0.169478331458091     
  0.201382970531862       0.260175159709107       0.201549019900553     
 -0.624270545306414       0.122033752076178      -0.647495135573143     
 -0.206815909092317       0.238307445867865      -0.437721783132664     
 -0.111693170647414       0.882871893393100      -4.832596457837308E-002
   1.16461949495601      -0.175809752777763      -7.023410889664482E-002
 -0.412548693238211      -0.342213762979471       0.380368302756087     
 -0.169347380274352       0.574047977252808      -0.172778338967998     
 -9.682004039299807E-002 -0.764174199035842       -1.16063361891366     
  0.404824856730624      -0.251619051791344      -0.626559875002253     
  0.674447950354343      -0.451181381445992      -0.259719328426915     
  0.734322759206227       0.281929112190650       0.394480304596270     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.59290636648927       -42.1204715542809        2.12260250481705     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.0277288502366        13.2014291168368      -0.158537604110904     
**************************************************
     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
--------------------------------------------------
  3.516300472372092E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11085925640112       0.280094034786534       0.119317632032560     
  2.993832223966525E-002   8.04557828493294       1.388097117701251E-002
 -2.318881597764544E-002 -2.394635927881179E-002   7.77328231929103     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55649883932167        1.31197843683042        2.58986472714514     
   2.66334173634409        1.32224729189983        2.75429100831105     
   6.46473493673651        5.45165925229934        2.64239374053492     
   6.10544670751830        1.00763774317335        6.35902845025330     
   2.52507999887876        5.28551867321596        2.69899139010210     
   2.06649662226770       0.815160127831278        6.59096470013532     
   6.02786576516275        5.08904889766316        6.53760206251069     
   2.04436011029265        4.63147106953267        6.59416996754433     
  0.280819755496424        3.07027481843295        4.52446926286872     
   4.41804582471551        3.26064672870323        4.58301333681331     
  0.256763201864358        6.98906010455452        4.52495326431506     
   4.36523841987523        7.18623725801851        4.63657934276023     
  0.250219833125969        2.88959098152279       0.794871602162562     
   4.38677672195650        3.20895617347498       0.814890198896368     
  0.334729619324988        6.95054618389218       0.650852040037870     
   4.19377502708365        7.20634467279662       0.638338766400261     
  0.636773503670919        2.50984518530027        2.70697664976083     
   7.94847389717434        1.14004009491406        4.81963076306165     
   6.47167784592523        3.46967174512716        4.36162379815936     
   4.03816279176280        3.58211755311894        2.64441380986781     
   4.56948707358474        1.24079862715687        4.26594430273968     
   2.06207730603962        2.66731796899466        4.99341518890086     
   7.97374964070572        7.34157244562579        2.66328081158726     
  0.560743865362523        5.11086968120518        4.18144655097669     
   6.24931637496385        6.94469507334801        5.00629282753385     
   4.63613392808468        6.86490211730027        2.56196547892202     
   3.89647674950644        5.11164767040209        4.99028912467768     
   2.32978631302179        7.48355830174792        4.18724740852501     
   7.96063717543314        3.66421078105467        6.48504724758322     
   8.04885859958540        1.09428917350783       0.345595275885236     
   6.46886348095848        3.38519670617023        1.17356452630312     
   4.73882729703014        3.03760723617701        6.51149640867253     
   4.45623723311787        1.32836063572264        1.06136966853621     
   2.05954151291334        2.79562433170103       0.259854248763989     
  0.616643809804734        6.81960167831315        6.50562857515767     
  0.563658695268809        5.14537508738423       0.994766622700893     
   5.95881586306493        7.05433999721938       0.316189072219608     
   4.00407476175397        7.47483027212221        6.55363211654180     
   3.87550781035066        5.00399097710510       0.545498682333902     
   2.38213832099683        7.38937832358702       0.992735176719364     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.170746759584     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.232358505326710E-002 -9.264413273348428E-003  0.319678143938025     
 -0.576496332395563       -1.16470709374498      -0.235465916831807     
  0.792379293499625      -0.645079881968033       5.605661689317609E-002
  0.943712062287223       8.394059280922586E-002   1.14522753609430     
  -1.23204123441089        1.68430254620353      -0.312887785225344     
  -1.04692946459364      -8.779561902017423E-002 -0.504725099672953     
  0.609948146914247       0.160943598616617       0.407356754128943     
 -0.257144413692248        1.01625565307190      -0.184651497393001     
  -1.19477055864735      -0.684985906967137       0.371440162490390     
 -0.238459193037774      -0.381651198989855       0.269146693284822     
  0.444007546005681       0.305562923829638       5.490395677620648E-002
  -1.44246817024691      -0.172682431480516      -0.880785082987028     
 -0.236357231709131       0.501831934385280       -1.28147462478937     
 -0.119506938923322      -0.330149609718713       -1.22761929754273     
 -0.130147193827719        1.05184523487587      -0.375469702283438     
  0.213073746818815      -0.242294402099333        1.03146891059094     
 -0.402134268787177       0.401194544759762      -0.873004095489702     
 -0.346925319050368      -0.946545936858527       0.230298573705443     
 -0.147509549675310       0.626801131405663      -0.903963105213173     
  0.151880104234751      -0.974162495769545        1.49939750344617     
  0.596933645225113       0.976973026158931       0.111936254908337     
  0.846129462736883       0.292758575903027      -0.250415376306275     
 -0.681154352177898       0.994165468040302       7.907911613790376E-002
  0.173793497951881       7.040413269664163E-002  0.246110881182502     
 -0.396165857768294      -0.308536935068169      -0.487834533617881     
 -0.428060172291150       8.432348907141221E-002   1.21802574280825     
  0.388574974511198      -0.779674157407093      -0.581758612913824     
  0.981890618275441      -0.241014958143159       0.275190922264886     
  0.252652097648970       0.191590682319944       0.951775656959802     
 -0.383206552447047       0.328290832945275       0.642209734515922     
  2.913979298461853E-002  0.387445353392155       0.108996160101358     
 -0.430590881391095      -0.440032138456496       0.288170397711925     
  0.473506960039626      -0.197922066887940      -7.245610093872169E-002
  0.555094431827687      -0.450226759804083       0.745975333545340     
  0.239266383336897      -0.726253409052385      -0.351972127932481     
 -1.090634907155217E-002  -1.27874079389030      -0.205476498682274     
   2.17532026239993      -0.655385354871318      -9.342252365343079E-002
 -0.166111429581240       0.460744369974977      -0.924642903579217     
  0.422592986608479       0.630929868321298      -0.715432723947136     
 -0.420804469912248       0.495614784093635       0.416095814103024     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.85185556365980       -4.74628674817729       0.777807962930774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.70808063492232       -4.81442578732359       -9.37756436411681     
**************************************************
     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
--------------------------------------------------
  3.516300472372092E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10881340309738       0.266129333780918       0.122492271578379     
  2.993093005046378E-002   8.04481648909237       1.541330181464711E-002
 -2.319980909407899E-002 -2.395771152361626E-002   7.77696739737720     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55212275306259        1.30342439400617        2.60641523621185     
   2.65487889668893        1.30314404668697        2.75557457867476     
   6.48836416721825        5.43235009197514        2.64223468024503     
   6.11024522474602       0.997938682493593        6.37633622721500     
   2.52034492845612        5.27822576971209        2.69331324623730     
   2.07174750534422       0.809258129731847        6.59615212932787     
   6.02567056469088        5.07707794768425        6.54217234107487     
   2.03590426429787        4.61838313064366        6.59716638691151     
  0.275271546805731        3.07048698884333        4.52587417785155     
   4.40678294889675        3.21327023334125        4.56561620524842     
  0.251638174392832        7.00214758136726        4.53880121891343     
   4.38587957891980        7.17379615472561        4.63162349878918     
  0.269501067768344        2.87864989983280       0.812969073232297     
   4.38549815254784        3.20490667724225       0.803273341897437     
  0.334312357670770        6.95303384779031       0.651744458763566     
   4.18205872276092        7.20480442559302       0.637792125992939     
  0.632690911888787        2.50149855098224        2.66898555069530     
   7.97451426716385        1.13402137708863        4.85227385238638     
   6.48524857195672        3.46618222185441        4.34986110969156     
   4.08765292924212        3.54794656847734        2.65114817607167     
   4.55558823723241        1.20939396988185        4.29944896861453     
   2.06547531860168        2.68180891731275        4.96087169499551     
   7.96656963591155        7.34622974672630        2.69733016168079     
  0.577054336389292        5.13249377617443        4.20349176962400     
   6.24761652837277        6.93429759949358        5.02445477213164     
   4.61353959503256        6.85043347865958        2.55441999882976     
   3.93861609888509        5.09389524828605        4.98649593815611     
   2.31071216562753        7.48597717663374        4.22692821628225     
   7.99614356091768        3.68948241646217        6.49468386577096     
   8.05007625259442        1.08014933662686       0.286284388379443     
   6.47162952776984        3.40380691143020        1.18752535267141     
   4.73390006010597        3.03427758705288        6.56103803731669     
   4.46316476781617        1.29562612899143        1.05738463396404     
   2.03456095521209        2.76991176281948       0.294920897534788     
  0.630959051522684        6.81841288987664        6.50422547076344     
  0.531944285912288        5.14590907365918       0.999298708150030     
   5.94784638871714        7.03110750296573       0.306359959262590     
   3.99835251243740        7.46040514058091        6.54975420767435     
   3.89190567586669        4.97250611380223       0.529286063490506     
   2.36825688408432        7.40079994014290       0.999938728106745     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.210018127844     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.111445387544965       0.147132741828477       0.181017233357604     
 -0.496186376831683       -1.14230027420150      -0.241440671542061     
  0.490687522136923      -0.640897182725138       6.812015521655898E-002
  0.839178443704085       7.149013633091135E-002   1.23572307334885     
 -0.873793846528904        1.41948004636866      -0.110575610314482     
  -1.03251966308854      -7.434698846275212E-002 -0.707178625590151     
  0.548614701533520       7.325633013421246E-002  0.429077745377307     
 -7.661495645563343E-002   1.09717657843439      -0.331419679292615     
 -0.991215117511114      -0.663750831679666       0.253650969618315     
 -7.592941468111238E-002  8.153829183015500E-002  0.771244133199832     
  0.626748854437960       0.209661828713480       0.140617840628159     
  -1.74938642646767      -0.268065594647983      -0.706574284981806     
  -1.03832295038124       0.624585099748665       -1.50768716691353     
  0.108100090684684      -0.848949484159167      -0.993275786969458     
 -0.203021701195301        1.15494625583959      -0.474754676130344     
  0.458728398683490      -0.228076120237832       0.914809347738482     
 -0.403774596571313       0.327223343201811      -0.202744130372867     
 -0.506663617306103      -0.829779859155675       0.112527326551603     
 -0.246711711194858       0.461918843403820      -0.727526518211847     
 -0.300127826971574      -0.685425360854316        1.22213343083330     
  0.669675053443953        1.10260806924346      -6.513171658458665E-002
  0.935525958069693       0.248034172859440      -0.127212307237448     
 -0.625734306191566        1.00628864182562      -0.311105824151144     
  0.181726350600473      -6.137256199451580E-002  4.887204149589293E-002
 -0.187450847903483      -0.194868161854714      -0.581055974762284     
 -0.308694443641576      -4.430626326715249E-003   1.29770353315524     
  0.183091798726538      -0.839384388714475      -0.632448103625247     
   1.10108682069268      -0.263515731854784       1.595986783423481E-002
  0.107952559256912       3.578231806417098E-002  0.828392186297225     
 -0.462538245456276       0.278350047035314       0.943433458767752     
  0.230240267183166       0.134739061127055       7.239316937700284E-002
 -0.402851939709071      -0.611008289305053      -0.131234001887660     
  0.438283117286870       5.261031525169105E-002 -1.865898830719576E-002
   1.12988785238927      -0.308959577562640       0.494671615535687     
  0.209235751615885      -0.826442536209517      -0.147161901503534     
  0.176191031399038       -1.15303837636729      -9.897630723061150E-002
   2.12178358852868      -0.591818521475155       3.665894642496353E-003
 -0.147648650804385       0.397757462137399      -0.803726689384106     
  8.325739467941257E-002  0.997591088821539      -0.541929766679348     
 -0.376472900895505       0.351953154496170       0.423768119012450     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.75781691315849       -4.62884942289085       -1.58792786971851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.73342104322615       -4.36067389474219       -7.36719132223474     
**************************************************
     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
--------------------------------------------------
  3.516300472372092E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93957228712605       6.427413886587163E-002 -6.438830129377258E-002
  3.063524797746595E-002   8.06191836633496      -0.200153641223370     
 -2.359398012093147E-002 -2.436475951574517E-002   7.90910017510857     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30289954845280        1.05278533463927        2.53212175625064     
   2.34178186383593        1.09013716352278        2.44992342315494     
   6.52998779987508        5.03641428918053        2.44059380489523     
   6.12052616200524       0.648251658768930        6.60755290559215     
   2.54576792951974        5.09066120642881        2.51981170444183     
   2.24775781019831       0.763066000754709        6.35170790975674     
   5.98665291659112        4.72001903591402        6.34047462726437     
   2.16593336658788        4.87323620342576        6.35536232312768     
  0.357238266094201        2.87415993557538        4.60182234640639     
   4.25137132315166        2.85830040692607        4.48758176563182     
  0.292641011697007        7.12368934790697        4.28369093005451     
   4.29455469429538        7.00030793374896        4.43430868112228     
  0.424214177320601        2.88869546564286       0.499443537777847     
   4.33145669119422        2.86933104948289       0.457791240292186     
  0.215358701049178        6.90429720591349       0.455080734051755     
   4.21122446072322        6.92336284227303       0.313915303870983     
  0.413146799960921        2.47021038464251        2.67344695699436     
  3.449987865652068E-002  0.893684094619000        4.81732658183145     
   6.23211735673828        3.28755838678847        4.23710459002851     
   3.96703527670639        3.11419696009855        2.53128661613736     
   4.42025816624361        1.04044542678436        4.22229024728558     
   2.26512877653519        2.53638818450537        4.72370653531232     
   7.54672818915128        7.33529338466333        2.52196184943156     
  0.646298582562553        5.17456255341344        4.01081583061065     
   6.37292392880666        6.73596082089386        4.75426761927981     
   4.58352853724839        6.58290402535641        2.47799248224856     
   3.83760527857144        4.75902512235327        4.68295280843183     
   2.29379099357148        7.29852502351577        3.96569777926653     
  0.153266367306382        3.41908769609660        6.36731738703051     
   7.88805242490150       0.859738957546303       0.379737074231176     
   6.33889033991592        3.20294526853032       0.637131775476988     
   4.59422596407104        2.53732521960085        6.31819429244942     
   4.56635458362747       0.815097658839129       0.820782124858340     
   2.29029620056768        2.63387096531928       0.301926016870981     
  0.732624497645569        6.81323980725097        6.08138455393285     
  0.550705323852960        5.10119564778917       0.894907881511551     
   6.23748836039071        6.72209495866178      -2.837628373412535E-002
   3.96268832487243        7.08813515434658        6.28332978365090     
   4.09260063373094        4.85817247981032       0.174143117153406     
   2.34837001799522        7.16630015511246       0.905789042351789     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.038020487074     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.834187482266456        1.62296751985151       9.939989779069767E-003
  0.666588302707557      -0.175772361369561       0.405319450364420     
 -0.333118951531524      -0.153868295942878       0.104258105625969     
  0.711174116063301      -7.886529993108572E-002 -0.302472138234603     
 -0.117350461238596       0.430529702518316      -0.475260806763343     
 -0.683296971793813       0.127422919672743       0.139244648721201     
  0.454504074489073       0.326219814977688       0.185676076102059     
 -0.389705004705739       0.151153552664605       9.629152059476219E-002
  -1.01205050086104       0.235983650012721       -1.95234551145608     
 -9.110420874048020E-002  0.472108269847130       -1.11618630498039     
  0.510320470488810       -2.01493612944225        1.42901138072247     
  0.505741881619181      -0.570543321773632       -2.43666416773109     
  -1.75847861663773       0.316779490941170       0.411681514350107     
 -5.289741568765993E-002  0.289755458139962       0.564219212275441     
  0.892574440812295       0.684200419285960       1.152309532481660E-002
  0.815498941803970      -0.501650974294717        2.01853492544127     
  0.241217610766845       0.632926664534950      -0.458000558987592     
 -0.433232705957633      -0.647247784831924       0.868920141336338     
  0.400100484046074       0.262905351834371      -0.106812259923454     
 -2.425312183160175E-002 -0.215059204789679       0.158603623265972     
  0.384151407787785      -0.913635062387376      -0.107383501203176     
 -0.123107117832738       0.145934510388180       0.515940496675054     
   1.21926122347736       -1.02962098221026       -1.31803069001396     
 -0.165301613305869      -0.146165547986979      -0.193700410349274     
 -0.776140140433722       3.623684928570166E-002  0.357480374757495     
  0.135029162177824      -0.211283768180674       0.243250932289978     
  0.421950339697980       0.242999559299968       0.600578637869806     
 -0.630244929990367       0.486740643078642      -4.921536150952679E-002
  0.246991107650256       1.247317605161980E-002  0.964673507478230     
  0.326805875465360      -0.448135776171839      -0.515623413880631     
 -9.312761056655676E-002  4.605432574688939E-002 -1.895761972268537E-002
 -0.116569112005781       0.163420979309935       0.814129785910568     
 -0.312314418982727       0.498323123560161      -0.617579436282377     
  0.529329613061655      -0.374803347217674      -0.444400525581268     
  0.734430172146593       0.234343129643018        1.67124683072823     
  2.994814581487749E-002 -0.500247056060115      -0.191480811022445     
  0.395768498214577      -0.318817112750513      -0.104101004358731     
 -0.179411516183518       0.543081188258956       0.211828153005322     
 -0.456257823905918       0.415982868046545      -0.507636422518330     
  -1.05713307294416      -4.771300779921894E-002 -0.862608586875391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.2093347654079       -21.5969418308341        3.15682532884379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.69566285559125        11.5235440169472        4.09814137421908     
**************************************************
     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
--------------------------------------------------
  3.516300472372092E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93367421811796       5.752175889920466E-002 -7.284379395744220E-002
  3.063544613617001E-002   8.06035520698580      -0.202180394247030     
 -2.360267742631093E-002 -2.437374094884455E-002   7.91201565859683     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.29639394346140        1.03531625587464        2.51927642750298     
   2.33785666669791        1.08600692200603        2.44574376963828     
   6.51338480811558        5.02806395938009        2.43080279656673     
   6.12499470102882       0.629420302954291        6.58169631787362     
   2.54218262197474        5.08440100398396        2.52141131734687     
   2.24750280130656       0.759991026268447        6.34867507504403     
   5.98670807000357        4.71923571429597        6.34400632211979     
   2.15654941786168        4.86914926373440        6.36407983943739     
  0.361998698808647        2.86242298120141        4.59607590394364     
   4.26799935636951        2.85856105230626        4.46942080237384     
  0.287603245432470        7.11413674577079        4.27320173555502     
   4.30064062495121        6.99260449993993        4.42951465034706     
  0.412109639125319        2.89834658196751       0.489124215584944     
   4.34379115982165        2.87535284579642       0.452197064391795     
  0.217935029000565        6.91398084368784       0.461060878011306     
   4.21097237654021        6.87622474698481       0.292102384218563     
  0.437419504004212        2.51208556631856        2.67599714952984     
  5.052219942956176E-002  0.867505550520498        4.82704301202385     
   6.22096137896387        3.29436122311721        4.25760816472110     
   4.00446596940121        3.09452022265299        2.57899364596403     
   4.40643713440983        1.00530433109112        4.23446775664402     
   2.31212320785993        2.53262250403859        4.72610346718079     
   7.51908680150848        7.30127097158311        2.53544300414765     
  0.661968720225147        5.21707831793974        3.98775886734377     
   6.33180787589219        6.74432610421900        4.78572358814186     
   4.55560608994018        6.53795453937719        2.48339536256024     
   3.86457438571454        4.75521489862344        4.67261141085154     
   2.30199222192931        7.30703642534066        3.96873058193777     
  0.178366126990693        3.45946366240452        6.36050267414365     
   7.88192052720150       0.845075528557452       0.395823037667643     
   6.31004514767402        3.21731417466504       0.592927962172730     
   4.57285670711844        2.56210172112835        6.36832492249577     
   4.59290289007008       0.805573716977940       0.797964809086771     
   2.27641029176463        2.63550921690818       0.277860173628890     
  0.746098276215269        6.82297772444016        6.11104583377236     
  0.533906737567358        5.09422108670893       0.889673246449339     
   6.26140822412612        6.71131368228942      -5.185188502558748E-002
   3.95937169854933        7.10818874598337        6.28885271724682     
   4.08363464525709        4.85845142999594       0.157537263960977     
   2.34871256496302        7.17233747113396       0.843127281499796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.193559026920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.875533180998962        1.61298825582328      -7.282761275283078E-002
  0.749894714209817      -0.286811656722951       0.301324564552958     
 -0.252961423352590      -0.210189464864408       7.502673422895234E-002
  0.495880774274032       2.620613513764507E-002 -8.212074206499782E-002
 -0.128742139458740       0.427199430036332      -0.467088520714069     
 -0.538832085464316       5.928543549445169E-002  0.264733697877436     
  0.429054221449239       0.300254981958872       0.123258224485753     
 -0.198154011155805       0.243163875933748       1.683234312259904E-002
 -0.767365794031898       0.282116739481323       -1.64491580586570     
 -0.171695013256826       0.243518339662512      -0.212955641051975     
  0.869168773163967       -2.06785727259662        2.18370079642102     
  0.282052077629197      -0.664554133013980       -2.14809516101950     
  -1.61716712290898       0.328553364511870       0.398837769848936     
 -0.336113272980435       2.512386061089662E-002  0.511544282601790     
   1.02300376935792       0.380531302271349      -0.190467132912175     
  0.845402236176505       6.085880033357551E-002   2.04424145860461     
  4.394551581482617E-002  0.425586207473004      -0.477510809104628     
 -0.475712857034346       0.100753256769375       0.719970867983109     
  0.296555734415759       1.662786039517901E-002 -0.208546398210654     
 -0.131242374570814      -0.163888290674012      -0.396870451004212     
  0.612225500458020      -0.327440761062169      -0.107083617742877     
 -0.371535307309888       0.259305150491381       0.309504477984965     
  0.947816593478002      -0.796108660343255       -1.74386679870364     
 -0.297777906190422      -0.549494938747015      -8.067085426049060E-002
 -0.631496489015846      -5.205705328560094E-002  0.162327519409892     
  0.288853153228425      -0.105094199863387       0.122720017530127     
  0.234492820136283       0.178792841919743       0.656663516359794     
 -0.491786483137233       0.419108083701048      -0.202212823729599     
  0.143060359616177      -0.221085284042283       0.806020753634597     
  0.244351209041953      -0.309093416268186      -0.410601030649900     
  0.176914285255016       3.871775710155679E-002  0.242043954537315     
  7.958657607527881E-004 -7.874704763165812E-003 -0.229641207345098     
 -0.338712957041572       0.450024753057719      -0.365722334123892     
  0.792143990023987      -0.340263406994614      -0.168958434944600     
  0.551267048403076       0.152863899295515        1.23370938440695     
  9.757604641227480E-002 -0.268376743333847      -0.120312218068776     
  0.265064073857059      -0.319335756190289       6.248585671363913E-002
 -5.707769093714291E-002  0.361856743968104      -0.148737252182930     
 -0.447978635128028       0.352307714103111      -0.323609617942961     
  -1.26133319217038      -2.949577679099736E-002 -0.471598433893193     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0403239731727       -18.7817375602812        2.28844929264988     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.71939416434138        12.0940957102489        4.31185750944036     
**************************************************
     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
--------------------------------------------------
  3.595486976030222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92795193538910       5.138852317732417E-002 -8.162361880264414E-002
  3.063366273533711E-002   8.05857603751275      -0.203811187720511     
 -2.361285305125186E-002 -2.438424899596787E-002   7.91542669975020     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28912457081550        1.02123826196960        2.50529755849365     
   2.33545953404291        1.07995024347178        2.44296246040778     
   6.49717014832597        5.02038446441010        2.42193151151676     
   6.12965567971823       0.611521973448693        6.55401242236589     
   2.53659888984353        5.08005364274088        2.52301806479490     
   2.24580845537718       0.758093155726723        6.34775349471504     
   5.98748410179749        4.71953452874571        6.34942759319045     
   2.14719207720396        4.86471761262745        6.37391440134762     
  0.362156204985935        2.85317375473171        4.58367485117872     
   4.28453205286657        2.86064755286462        4.44972845431212     
  0.283118231923828        7.09709967661740        4.27212366140912     
   4.30659329107594        6.98118796682222        4.41611047103176     
  0.392849635979481        2.90857151280587       0.481160149885242     
   4.35615035774291        2.88316142944506       0.449944102292338     
  0.224488072412651        6.92797962439722       0.465446710952757     
   4.21537415267057        6.82999176933991       0.278681047613953     
  0.466036546662420        2.56302458456794        2.67160033680925     
  5.572930829503926E-002  0.845946334262967        4.84652567760394     
   6.21736937007421        3.30262461110081        4.27488941353480     
   4.03711003228832        3.07207840224809        2.61606693034877     
   4.40262479696007       0.965802410822955        4.24722810053775     
   2.35151206023865        2.53469893213054        4.73568194842166     
   7.50586252916536        7.25628742289933        2.52368401206979     
  0.673672880573239        5.24489112258093        3.96447737369304     
   6.27734563067448        6.75123911484504        4.81882929772787     
   4.53596322157969        6.48999647989274        2.48946918957704     
   3.89716787525411        4.75808957128089        4.67300201672238     
   2.30691824278695        7.32063766182085        3.97293964342751     
  0.204423284151533        3.49395294826820        6.36677503445194     
   7.88326357217782       0.827510250362116       0.405314194778993     
   6.28578347016313        3.23199014267037       0.551553716857190     
   4.55417351496975        2.58580737166612        6.41889724285203     
   4.61720497322824       0.801361726016225       0.771196622159001     
   2.27458676128855        2.63269730360820       0.251270881781649     
  0.769576142231202        6.83360057416654        6.15888655153996     
  0.519508420865459        5.08070770024149       0.879667384021506     
   6.27923915765310        6.69507278252525      -7.542311844368633E-002
   3.95490370748230        7.13368347371165        6.29166751126378     
   4.06543602376771        4.86505041932559       0.136533106344083     
   2.33885213848915        7.17738350024880       0.770804681616568     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.272809830327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.770453864758767        1.39718285195289      -0.109598003812684     
  0.762804235145777      -0.336735549435610       0.193541458830205     
 -8.339307181959560E-002 -0.281432876045176       4.847485975597985E-002
  0.243571830149786       0.144469129572826       0.136006105742787     
 -0.227643289257634       0.347080036975531      -0.448612898695160     
 -0.378155636904458       4.271441997025667E-002  0.405640374617917     
  0.421695506178001       0.246969604169995       9.845559837947512E-003
 -1.879323131113524E-002  0.297226299392439      -2.165053103621332E-002
 -0.527062270357665       0.388743170080496       -1.09186048255867     
 -0.281143408921319       4.818838638174359E-002  0.745518752045889     
   1.05202727975754       -1.82887309806889        2.47853413819719     
 -4.228700765601148E-002 -0.704747870623234       -1.60754329979885     
  -1.16354696292058       0.320535574112472       0.342685496503007     
 -0.677747653886818      -0.224367715846830       0.398531394559908     
   1.12182304239998      -0.104743646048182      -0.348034082838726     
  0.768838451803744       0.672616883784236        1.87187561530867     
 -0.119799551751765       0.145092123673983      -0.546527754501617     
 -0.502157730253115       0.574000684575543       0.468422718354067     
  0.282928569551159      -0.185429341490447      -0.329728364424014     
 -0.214128504712701      -7.484448461664066E-002  -1.05461084090921     
  0.792339039177720       0.283500953932534      -0.178840068076256     
 -0.602038708907010       0.330522255073106       4.437978880576246E-002
  0.661004537898578      -0.379544238342105       -1.70676030100044     
 -0.377734225556362      -0.855495062164156       0.103953497483199     
 -0.337426919204861      -0.188956621212995      -9.713697130042021E-002
  0.361500313828367       5.989955303344085E-002 -7.050170101305549E-003
  5.377288804417209E-002  5.740904463845477E-002  0.583179587906503     
 -0.264880933689093       0.289835735669300      -0.359180742757048     
 -4.920341458989622E-002 -0.479585713167160       0.484452840756058     
  0.131397777639686      -3.509107755552247E-002 -0.281291725901058     
  0.392588451396882       1.103655774948746E-002  0.531901613300735     
  0.148751629745054      -0.167434928461198       -1.02564606257929     
 -0.334945752164413       0.310661211823274      -3.257262200388691E-002
  0.748651175493262      -0.274528877544907       0.143055302981044     
  0.229381533027771       3.878985703206238E-002  0.646179878742202     
  0.175191594534863      -1.585836066250680E-002 -3.557539078448388E-002
  9.248158208528637E-002 -0.256664871691930       0.225925725784371     
  9.419427446856470E-002  0.167052288001155      -0.501985400581341     
 -0.368937671692452       0.230704596884324      -8.426648265185688E-002
  -1.17817010601935       1.644958446886749E-002 -2.086150974256151E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.1504235186066       -15.4459635489521      -6.522474574256601E-002
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.590623030146115        12.2565194267789        5.10882306849822     
**************************************************
     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
--------------------------------------------------
  3.595486976030222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07726581353507      -4.002818904042890E-002 -4.109569645197225E-002
  2.965632705881223E-002   7.98888030537211       3.768116741267844E-002
 -2.357020924193918E-002 -2.434021207832147E-002   7.90113177521215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21884986175439       0.452978080715655        3.07167381104609     
   2.23909056979602       0.156884431349438        2.88979358433810     
   6.10454706874554        4.45383512965873        3.00577878638596     
   5.95779750464163       0.117427862572141        6.83609895445164     
   1.94319231599821        4.22602619013371        3.05849126672702     
   1.80509930625966       0.216736101738637        6.91316591403568     
   5.86676381712364        4.11016733063205        7.09924829467052     
   1.91855910582779        4.15406385590020        6.95282306965453     
  3.296389496735481E-002   2.29826620251729        4.95619047963007     
   4.06512333151663        2.20074452200098        4.91479045239749     
   7.98318759424451        6.20604604916303        5.08300491140968     
   3.93870224696170        6.14117564759242        4.95740261618190     
   8.02890301230868        2.24631064890535        1.01599838805832     
   4.02852528771114        2.23073230661298        1.05445029865715     
   7.92766327587016        6.22904121971738        1.03357006025939     
   4.00402397049135        6.24941216565779       0.976562288477348     
  0.461880836037750        2.09668731458754        3.04130390774547     
   7.73749667243735       0.293628361398035        5.11985408030299     
   6.12321900822264        2.36737452959477        4.72611737818845     
   3.58968901072748        2.52152084386963        3.01560728919972     
   4.21161486772748       0.393520503763214        4.51394773795883     
   1.95892211480286        2.12774232593786        5.35030090641695     
   7.68136395299828        6.51600088012546        2.89756642502830     
  0.165548370094269        4.36781078312983        4.69155560570376     
   5.89944342727700        6.10939266942678        5.34852143895312     
   4.37479578461887        5.99748192285493        3.03178878923314     
   3.96340532406574        3.98884260181608        5.51855329850851     
   1.99923192899468        6.40878637117818        4.64015336531949     
   7.77295917904781        2.61696504225128        6.86168311269357     
   7.89277478698147       0.153443403484827       0.637152436728811     
   6.10379132166121        2.47763271286085        1.41683497709909     
   4.30917898815941        1.79660528420675        6.84913538159866     
   4.30458544749948       0.379159377575863        1.48313968196733     
   2.10549175416029        2.15965770609728       0.688723387391625     
  0.237551792695258        6.02188375248879        7.07867498719481     
  3.856855427490869E-002   4.40884541382978        1.38475758649129     
   5.99094868614644        6.15414748285609       0.681259821164811     
   3.50007894236032        6.59101473150232        6.80145272715737     
   3.94604051467593        4.03079213903180       0.429147789346031     
   2.14119225328492        6.38929776161133        1.42977666594520     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.888669621345     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619096297338264      -0.182475369415435      -0.492100584663575     
 -6.072089093286353E-002  0.928613211642488       0.649916476444843     
  0.677005193350249      -0.352837341673324       0.474560104078567     
 -0.281927324719572      -0.118330610287010       0.227220779195887     
 -0.294582335839306       0.403037600465843      -0.450630936228490     
 -0.123059539418042       0.171337515840626      -8.071286490375509E-002
  0.570507186558298      -3.196396309588962E-002  -1.27017292898724     
  6.324164498880790E-002 -0.320424107616657       6.624601131031926E-002
 -0.391193403791073       0.339216990870533       0.638990461727738     
 -0.302143702986153       0.192310226642852       0.919856577679863     
  0.287647235698745       0.408350573880295       -1.31507922742900     
  0.369918741317639       0.642926933234667       0.325006386095007     
  0.777811321761569       7.501624039629443E-002 -0.345897110596284     
  0.409149188959249      -0.435838441681689      -0.447751087924078     
   1.05293072280055       0.634098944571384      -0.319586014137314     
  0.700374427211420       0.227907510699862       6.359821797229538E-002
 -0.360409734650963      -0.321488257459722      -4.181286800464065E-002
  0.534857441093888       -1.68853114485025       0.666048246836017     
  0.371894432360915       0.541186915511614      -0.952199546228089     
  0.263521800013719       0.720873484711504      -4.645941061417407E-002
  3.364625529029402E-002 -0.551126050808421      -0.149128114660283     
 -0.666850127879620       7.855438531502928E-003  4.947258088350163E-002
 -0.182777913334315      -0.116221227963352        1.37589314786853     
 -0.151216589889919       0.390055992025239       0.216871067662693     
  0.964377235978010      -0.296355172697281       0.241959994529377     
 -0.536650074361845      -0.650208569841333      -9.106680481666242E-002
 -0.499103159952281        1.10719939391320      -0.920452448172058     
 -0.483282317723560      -0.254816307013696      -0.182984560722909     
  0.400617815517049      -0.339757280344542       0.444329864609232     
  6.823761543886711E-002  0.228790402807312       2.587908533714327E-002
 -0.748981564350909       0.118011786031895      -6.045259882008253E-002
  0.492072900367591      -0.630082092968542       0.675045336549398     
 -0.555604125712243      -0.225749984033721      -0.635945778048436     
  -1.01390593898903      -0.367336028856023      -4.444799025167046E-002
  0.408522266829109      -0.120256203127881       -1.16840085555030     
  0.324969864689821      -0.121768925836960       0.150667094553209     
  -1.38789568641542      -0.513309594955208      -0.376984557115071     
  0.640036961368618      -0.282043814369771        1.16477561323734     
 -0.412958087426962        1.23874684305448        1.36486510482585     
 -0.278284806615855      -0.387216342836520      -0.393059732550964     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -63.0451650582571       -58.5441076469800       -33.4893067753167     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.44654488310846        2.32835398031433       0.406588779572415     
**************************************************
     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
--------------------------------------------------
  3.595486976030222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07453196203970      -3.397244018919189E-002 -4.075712501529424E-002
  2.969601132836591E-002   8.00003154620310       3.830966210637513E-002
 -2.358709245237366E-002 -2.435764683752559E-002   7.90679131217594     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.21012611974084       0.459705451890858        3.07560335833547     
   2.25007760154744       0.150721906510340        2.88876973804947     
   6.10457209360601        4.45564419605713        3.00080002236103     
   5.93721240899109       0.116506202473939        6.84682041842633     
   1.92971078837993        4.23024516938356        3.06208561572681     
   1.79872939949060       0.223464413208011        6.92790089225574     
   5.86858046002589        4.12536121553997        7.11360312904634     
   1.91628684875170        4.16910560338747        6.95657555179507     
  5.185671708070671E-002   2.31257954297280        4.97225582220528     
   4.06718743073934        2.21627572235391        4.92636367222505     
   7.99320491274240        6.21267727452575        5.06670925497359     
   3.94310633943462        6.16442922835215        4.95952197168956     
   8.03102793553434        2.24485768673006        1.03624152339337     
   4.01326200866788        2.24556727817601        1.05281935949736     
   7.93253865588466        6.22707104786359        1.04754723140883     
   4.01506377550936        6.25685392154722       0.988410633376757     
  0.418903997945774        2.10441951501992        3.08758086446278     
   7.71386879558782       0.273193093913697        5.12513966562352     
   6.10783051316338        2.39332122145474        4.73684280879647     
   3.58377013686158        2.54161428234231        3.02981138088890     
   4.21002825710807       0.379225738455570        4.50675841343664     
   1.95012608831672        2.14635416525013        5.34551860192157     
   7.68816704127577        6.52283796786453        2.92756930592045     
  0.165453055007282        4.36593185310386        4.69600849702234     
   5.91115076991078        6.11500064065015        5.36061894905219     
   4.33034821303401        6.02396587095682        3.00588292773552     
   3.95391846733777        3.99328658910018        5.53689033747050     
   2.02884180523774        6.43223313690030        4.63913549769558     
   7.79048290727702        2.62165872267355        6.86079900179427     
   7.90719917014156       0.180471140813314       0.696123171773075     
   6.06916893932780        2.48112057495319        1.42268843681612     
   4.32069407675170        1.80595296637244        6.84902609547100     
   4.28039316363616       0.346811371680547        1.49619746846720     
   2.08063724167164        2.14007367953524       0.676686380161879     
  0.269214031463026        6.02398090093273        7.08419248194742     
  1.241766717162083E-002   4.38393491045120        1.38028528822597     
   5.93813396128657        6.18158242340358       0.687215063418153     
   3.48398989691076        6.59745630739691        6.82154787124962     
   3.92073705470639        4.01574667694320       0.433683953407837     
   2.16169322022365        6.39629994467858        1.37779015153757     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.096537032638     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.507799150464493      -3.443273440622036E-002 -0.373820061085026     
 -5.218486526366636E-002  0.905383967223918       0.578327348981822     
  0.436464637214293      -0.472404940740827       0.619329707825902     
 -0.156688453213518      -7.827353204659328E-003  0.152142951859924     
 -0.132826912130958       0.302234101790451      -0.348597213707719     
 -0.150999796457534       0.220652871291525      -6.769168894253069E-002
  0.495896828188223      -0.248322763099170       -1.34803076212856     
  5.830319855777865E-002 -0.410451790133125       4.768868238662208E-002
 -0.793642590075218       0.104559210630757       0.712809308579891     
 -0.292201140400431      -0.107284997538058       0.791375863444759     
  0.114591327219853       0.535026180280787      -0.956472427084083     
  0.442925752743330       0.523781739701586       0.324473808158185     
  0.555466222881071       5.438806590275849E-002 -0.446189476700735     
  0.420685168998586      -0.956370662410396      -0.270706349915214     
  0.931506900357783       0.884288176510136      -0.378740668646675     
  0.270687649487935       0.372262229143155       3.026429127603068E-002
 -0.145314943548008      -0.309917728924367      -0.410929349607549     
  0.549583720254655       -1.57228030155231       0.715710404081824     
  0.236228873907159       0.495222005592024      -0.973055137433884     
  0.188280262795666       0.656203416230852       2.843571372298105E-002
  2.335264062833977E-002 -0.195978635851325       2.894949458535374E-002
 -0.238412424595943      -0.103921528861902       0.136708338099027     
 -0.172882346056599      -0.264157605157624        1.06036024378431     
 -7.450543785647645E-002  0.642922925947004       0.100585916554629     
  0.689179240488504      -0.372468604135202       0.123292868057889     
 -0.233064356004967      -0.875857639462212       6.576400137024549E-002
 -0.438017543623565        1.22783819758418      -0.969125053896007     
 -0.702755860462057      -0.387516955656821      -0.197590046698404     
  0.255917985392925      -0.263538018060989       0.506893721576222     
 -5.784563413034314E-002 -5.304543445570808E-002 -0.142150122829598     
 -0.484870114412684       0.131804709878906      -9.922416696395010E-002
  0.403204473521828      -0.680536963685528       0.577609661385419     
 -0.513651860730294       0.169312456492457      -0.739263902829832     
 -0.826913406068109      -0.268189239123951       0.130859691183890     
  0.166495792537669       2.154435302881637E-002  -1.03835581626979     
  0.323736440373409       4.300109088469827E-004  0.231552535550449     
  -1.09144011549850      -0.601788199720460      -0.427024002039981     
  0.850917565383083      -0.304044259755610        1.11117914554216     
 -0.242368675548611        1.58555704007629        1.23938567473634     
 -0.104010922672886      -0.362024844459530      -0.127135810794159     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -53.0670603671755       -50.0406631475660       -30.7456575233450     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.65943232235342        1.48343173421402      -0.235167802860985     
**************************************************
     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
--------------------------------------------------
  3.595486976030222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15516318913955      -6.808359404501878E-002  5.351600303627857E-002
  2.954441774910353E-002   7.86158970277486      -8.427173957363944E-002
 -2.308236648943153E-002 -2.383643224563493E-002   7.73759865441493     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.79006559653523       0.368447253260423        3.22607973770718     
   1.71106402788493       0.386525173195242        3.26211776427497     
   5.73951208652687        4.11180149951161        3.22982233659282     
   5.74621649650508       4.015055441022865E-002   7.15340657264658     
   1.66924127609434        4.28199046750296        3.21078296165347     
   1.38038290461057        7.69017270091519        7.04514509969112     
   5.43852057170506        3.91410790957482        6.97703528298493     
   1.52944506170361        3.85979444145629        7.04166116085754     
   7.71294073096444        1.99867070245311        5.21450438978050     
   3.60049840703491        1.99589344631682        5.13802686204579     
   7.74763306226518        5.95573730527098        5.01715602721383     
   3.68947050734371        6.04048630812361        5.02180132747041     
   7.70212484968885        2.26048171199172        1.32521648698201     
   3.68776503223767        2.06921566033621        1.30585838543391     
   7.81043011139396        6.00560777441919        1.32183521864642     
   3.76912903016993        6.15392813091338        1.19347614433497     
   7.94232770247522        1.80949247376410        3.30846553413363     
   7.58609625634110       0.133536438814974        5.60365942325435     
   5.68611691004117        2.24357712934919        4.78722171916327     
   3.15910745222322        2.35415281431772        3.26707729687605     
   3.83156488809806       3.271421548599857E-002   4.93840240004429     
   1.41076168227849        1.82686765085764        5.62852365823951     
   7.25287527897798        6.23365488467453        3.20526641165932     
   7.89861809688332        4.00121725782153        4.91849112722371     
   5.76592269346145        5.82510830029738        5.32319616735194     
   3.93655479921360        5.61657827840022        3.04343347486336     
   3.48480677066934        4.02844268029336        5.37045455864209     
   1.53961470178395        6.23569326479458        4.73158609652439     
   7.31214253029716        2.43120338948597        7.18144806151324     
   7.52570845475763       0.135468713664464        1.14995067802208     
   5.58144942272380        2.25209738547509        1.62727912628001     
   4.04016716328589        1.73382183192576        7.02834518826387     
   4.32268276683868       6.698260407855540E-002   1.49835670043409     
   1.75114014741946        1.85839472449781        1.06121631796501     
   8.01914692821239        5.82737511303714        7.22196942778806     
   7.99203703756776        4.15250429218265        1.60561329841303     
   5.56463450445054        5.86722422931963       0.782032695465327     
   3.30637136031812        6.27364067478704        7.03142122068681     
   3.35627560130023        4.12494687698554       0.836104969957425     
   1.78048176336093        6.35209020513335        1.59009909974304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.979465035743     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.648822553801615       -1.11057928365378       0.454598140914949     
 -0.589722675136485      -0.704470412477478      -0.407048031584197     
  0.387574429124747       0.599944033307963       0.148488211510641     
 -0.553324018486796      -0.664649282510361       2.392467845569511E-002
  0.412062178693012       0.126470954222057      -0.510353847499558     
  0.897899127963360        1.16275657292152       0.206034510334286     
 -0.142780711530459       0.826686079987544       0.193985187265393     
  0.131985748134982       0.360065983120547       0.192943835481834     
 -0.366003118481866        1.10355777624692       0.490227918751125     
  0.215720894227735       0.218456796316546       0.855883294795335     
 -0.816449761490925       0.332983589634593        1.50776957128731     
 -8.933810329538575E-002 -0.713901747763535       0.832278621270734     
  0.216483979616535       -1.74903734119779       0.361894019900094     
 -0.774795485233121       0.309670287244542      -0.789400443958990     
  -1.01302432961510        1.11646248726030       0.628822877872980     
 -0.868774728300083       -1.84568420642942      -0.583993773122578     
  0.335186454557940      -7.321637705870765E-002 -0.419287824337213     
 -0.418842782624687      -0.197389790280010      -0.607592769388515     
  0.760748487988787       0.176697757711630       0.222878175958651     
  0.365889280766585      -0.520525452941107       0.281304190979703     
 -0.144262751384736        1.63916699178301       -1.09420778472157     
  0.565891609753349       0.436904050657902      -0.444546373389439     
  0.313270907553955      -2.241037808559837E-003  -1.23162080018907     
  0.459718737635811      -0.678863004250296      -0.134917011434336     
  0.497175278133294      -0.390573598765385       0.479167977476063     
 -7.235956328290831E-002  0.187898652438242       0.729974216035006     
 -0.385522989620054      -0.391024196967973       7.166527525233900E-002
 -0.464116903143735       1.230014285908939E-002 -9.260262211783095E-002
  0.261180079859529      -8.029437174172564E-002 -0.584898016173961     
  4.949206558074678E-002  0.110554565729859      -0.118088610653250     
  0.322218871715846        1.06043892718322       9.418657091905093E-002
 -8.344830667470213E-002  0.754150698940242      -0.173687253020816     
  -1.76311381834977       0.503772065093216       0.234722191808584     
 -0.120580204922221      -0.130558737501068      -0.263507867255699     
  0.433744641570150      -0.760195874414923       -1.28110000361786     
  0.188499048954848      -0.750883842340393       0.381995354706984     
  0.290141975302140      -0.981216132333903      -1.783371153082776E-002
  0.124675834815376       0.258401255463787      -0.267565061912781     
  0.366040610194859      -0.155311978262753       0.348698208178211     
  0.455514597053134       0.612737004132828       0.232237675616944     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.8110309879064        6.14282479633613        29.9248679049504     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.50367691007150        13.1079478400325        2.59212746573968     
**************************************************
     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
--------------------------------------------------
  3.595486976030222E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15939079600239      -6.361470222760364E-002  4.670413500041251E-002
  2.950644363047785E-002   7.85856875887831      -7.528101191924334E-002
 -2.308979974300071E-002 -2.384410833227749E-002   7.74009040641280     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.80820873096525       0.371362709179797        3.22701854727023     
   1.70686853144343       0.374106134399438        3.26767133696181     
   5.74965670511428        4.11622849763364        3.22476182973692     
   5.74340985273231       3.765247889044423E-002   7.15242172294457     
   1.66985955020541        4.28407512639678        3.21045198242561     
   1.36948741532234        7.69333212515163        7.07125058895540     
   5.45179534412985        3.90818244091367        6.97581133763833     
   1.51779259001569        3.86168927480466        7.05842681160317     
   7.71193469926941        2.00210747961199        5.21915935925302     
   3.59970434839797        2.00357765667466        5.14429809676499     
   7.74128561936702        5.94510564831011        5.01893617229354     
   3.71474559039405        6.04172854105960        5.03660213095154     
   7.70166603029521        2.26980843563891        1.30950676805050     
   3.68150402954646        2.06149577821905        1.28239489438625     
   7.80157659372851        5.98902046120312        1.33028144118554     
   3.77331553081087        6.15378290714848        1.21479172286824     
   7.92291938635005        1.83941225841794        3.31412538115673     
   7.53974264129964       0.108950361512557        5.57766943517114     
   5.70603112557707        2.25357481136952        4.77963156426794     
   3.18975657903057        2.37422960480781        3.26039329001022     
   3.84965534936247       5.440810973341693E-002   4.92705007522237     
   1.37938557663440        1.86706155124375        5.65828647644280     
   7.29072367272329        6.22467169445347        3.21417524991058     
   7.89767288418104        3.95441292002111        4.91756697715295     
   5.74902622546194        5.86182149277548        5.32588015845992     
   3.92648179001760        5.62885553959190        3.03050463870356     
   3.50499262920501        4.04757767112693        5.39129148576558     
   1.55207592433042        6.23686144195721        4.75652693793936     
   7.28593827713856        2.40345314694632        7.19903832519408     
   7.50370618911936       0.132368171729982        1.15436577750707     
   5.55765297110092        2.21739636098089        1.62653582100254     
   4.04448398214029        1.75607605190055        7.07074928461727     
   4.31184428374663       4.178281251660746E-002   1.47753249077710     
   1.76591610630655        1.83895773257262        1.01789858539477     
   8.05187423622017        5.79496723625112        7.24347137450064     
   7.97520644978708        4.16624534700783        1.61279594991376     
   5.52135626494439        5.89090760843210       0.826320026583617     
   3.27367842202014        6.27923066063176        6.99081620313031     
   3.37383194824564        4.09621597663070       0.857511582222215     
   1.77993116382539        6.37695991639489        1.55671475605034     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.828609141252     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.403149596051771       -1.13180031830948       0.261573435950705     
 -0.452790487947621      -0.606407015876111      -0.456756448593540     
  0.179535764764573       0.411761364891038       7.063620457656025E-002
 -0.721292373241008      -0.508487778636297       0.131979659802326     
  0.542288353451694       0.152288367118126      -0.359943922000546     
  0.893129903881583       0.961400296711484       7.973562877380584E-002
 -0.375342770812670       0.885585228436103       0.293726432481786     
  0.438899567069487       0.545242572557730       0.187277955657127     
 -0.526421472961337       0.861638472870321       0.379459971091880     
  0.294601546801055       0.314082591834823       0.810668262068561     
 -0.520734399429144       0.327670990050378        1.61999516072803     
 -0.379081499690300      -0.385006702879885       0.764068552013728     
  0.104959276634229       -1.90353021729452       0.768386683684910     
 -0.688223405043300       0.285982269330676      -0.461301227483143     
 -0.892762174945568        1.58636980044611       0.537201181198048     
  -1.56242942189086       -1.84008360745479       -1.04478188868087     
  0.610874481343855      -0.293182034658958      -0.656696193310476     
 -2.111196251443367E-002  0.702634912076346      -0.518966804832994     
  0.738350334785838       0.174956551466694       0.406860418853450     
  2.062120532607578E-002 -0.598409647271328      -9.045250278242457E-002
 -0.250493545369548       0.984215466265263       -1.03611754870483     
  0.497363584723612       0.127482921140463      -0.592220025760937     
  0.172906467900628      -1.943101282613344E-002  -1.30182156244413     
  0.391912389977506      -0.568301654825725       5.640609664413253E-002
  0.365098017072324      -0.651104165112457       0.481707047731932     
 -2.970356400823761E-002  7.598387337791560E-002   1.13244424148601     
 -0.385833242102132      -0.267301696919792      -7.643097286230129E-002
 -0.295721026062506      -1.268049988421632E-002 -0.355438521086787     
  0.267472893268180       2.622985791095483E-002 -0.889421865264083     
  0.181647487330765       8.160976329753641E-003 -0.103942332687929     
  0.505848841151630        1.28022599012139       0.184090478108084     
 -1.701599856788781E-003  0.603338368690214      -0.320356434002885     
  -1.68648139442487       0.993289551366483       0.520511579644785     
 -0.272995017903219      -8.443507320256040E-002 -4.385640842658604E-003
  0.134059173686240      -0.693459702079253       -1.46082926548168     
  0.227531062831592       -1.15031288877274       0.406428605894006     
   1.20724117589226       -1.41216536974177      -0.414510908624820     
  0.335655678234438       0.153531260261851       0.320115397360168     
  0.185680353548792       0.169829086733620       0.201311855999441     
  0.385397575100283       0.515355790995262       0.515966123082310     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.0494411120043        7.66070432703406        31.3997828999373     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.98512995643074        13.6856658872310      -3.010123411353014E-002
**************************************************
     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
--------------------------------------------------
  3.747837796240679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16454554695857      -5.872724412604220E-002  4.035041992770994E-002
  2.947412552840017E-002   7.85648830755026      -6.701430174688987E-002
 -2.310098612301480E-002 -2.385566015429010E-002   7.74384026971141     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.82843767211565       0.373141980659578        3.22872823751581     
   1.70178661935386       0.360829778372159        3.27301629862668     
   5.76042110897279        4.12206277356460        3.22127700470937     
   5.74002410003745       3.446168837872979E-002   7.15290083441501     
   1.67051238227649        4.28776696997803        3.21128909401543     
   1.36089223784042        7.69884298110523        7.09730849015249     
   5.46495121091618        3.90362597283023        6.97553910500340     
   1.50688611952285        3.86457583615307        7.07664555345107     
   7.70797918014124        2.01137410031344        5.22561187634011     
   3.60049883384851        2.01355082663959        5.15207407288803     
   7.73324542400145        5.93804511471078        5.02892143708535     
   3.73881721182233        6.04373127286351        5.05444998690821     
   7.70138058443315        2.27119966004143        1.29634744312854     
   3.67214183982111        2.05656631574895        1.25679032760597     
   7.79028181594153        5.98024505241562        1.34121478586181     
   3.77031170238693        6.14860796883930        1.23118496111936     
   7.91414695013398        1.86775780352486        3.31120620660927     
   7.49607574085767       8.197941817925353E-002   5.54427881681912     
   5.73469613068845        2.26547282816438        4.77870769041002     
   3.22344086921140        2.38781781210395        3.25322954345332     
   3.86841011880400       9.206652602403535E-002   4.90309277991528     
   1.36048863498435        1.90934844508111        5.67739099709984     
   7.33162594370894        6.21862703122344        3.20436394963953     
   7.90461040943827        3.91263571021215        4.91310022153529     
   5.73473484352203        5.89051348078193        5.33620991470514     
   3.91861397365688        5.64085111502195        3.03601047343988     
   3.52099740247308        4.06708610749678        5.41095789455557     
   1.56039872473266        6.24031620855087        4.77818196154155     
   7.26577525096697        2.37623765972355        7.20828748777599     
   7.48544056885810       0.128024626573655        1.15742686849099     
   5.54376172759638        2.19944623162747        1.62731327183803     
   4.04786117394793        1.78734747844985        7.11201088858728     
   4.27847457779449       3.811947218701651E-002   1.46486475088019     
   1.77657641215923        1.81684435482913       0.975535419849505     
   8.08929648090531        5.75002481772646        7.24505459802718     
   7.96510226185082        4.16578736449533        1.62521262804353     
   5.49698277518940        5.89531586007040       0.860192423159181     
   3.24768105912639        6.28893001490379        6.95730661126515     
   3.39704438079580        4.06795074349630       0.881995573775937     
   1.78470529747404        6.40836433123012        1.52821771520187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.757095789253     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154460295730155       -1.06374493584510       9.715221876760541E-002
 -0.300987011283203      -0.517084268061383      -0.448332885039052     
  6.179340798665885E-003  0.219087986799794      -3.256401021163879E-002
 -0.823531113104258      -0.383554381012175       0.222445007803842     
  0.633710141203208       0.131820935790060      -0.181157120907781     
  0.799359177411276       0.758563529666389      -0.133062156314806     
 -0.503554341272172       0.917872793936091       0.401319023918942     
  0.657393204284751       0.643074778070182       0.119866666402447     
 -0.589066284136489       0.612222109495407       0.152851806317893     
  0.330687210616795       0.457781557072446       0.684591903980809     
 -0.210330065114260       0.223731281913762        1.60419876643434     
 -0.719130986607080      -6.108630478196371E-002  0.568933995229477     
  2.719071654299606E-002  -1.95620884050089        1.09139349603580     
 -0.425557607720181       0.267654474763506       3.552754479232750E-002
 -0.705405204240572        1.66555980563911       4.531051426359069E-002
  -1.95720713816376       -1.66341263391400       -1.17483177424131     
  0.778881867359714      -0.515998351591848      -0.731134160059657     
  0.286737798342639        1.17279078095803      -0.375325251988752     
  0.546225384707867       0.174999098751169       0.535896841240812     
 -0.276807696932441      -0.603786538815302      -0.152637489936547     
 -0.342492468468632       0.506219551733721      -0.857170507235926     
  0.510496102968771      -0.221358040978734      -0.655954051037088     
  1.345657525034335E-002 -3.618493901661823E-002  -1.01128019299534     
  0.304789336934487       4.197618760693892E-002  0.160060305229202     
  0.404756727462359      -0.833022905445821       0.439265321967357     
 -9.834837120526296E-003 -8.602947455595266E-003   1.32796213655776     
 -0.366554700766137      -0.447214558801780      -0.151444300145434     
 -0.252585447645368      -2.980088565437674E-002 -0.574343143619484     
  0.281991159432949       6.527411452241746E-002  -1.10125477629718     
  0.261410460513292      -5.428429489986690E-002 -0.169258296011018     
  0.649992127888064        1.36167171253491       0.221988507244722     
  8.946418081344450E-002  0.378555752074040      -0.827411947742685     
  -1.48142973618375        1.22503567005159       0.639967854521616     
 -0.473232351143080       1.672042028550315E-002  0.220575525808647     
 -0.143313367561643      -0.475614602958065       -1.20487703228710     
  0.276099832713846       -1.24453131655070       0.355911850986280     
   1.80296651717419       -1.52247410472053      -0.662276403236206     
  0.525205795233433       8.831844347590924E-002  0.693025567077735     
 -2.380722394755143E-002  0.396732401566545       9.063418589133634E-002
  0.283316558168555       0.332058729171494       0.721561250927362     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8224264375786        7.19026324859152        30.5558660132487     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.83470090209697        13.3204932337278       -1.43587561603026     
**************************************************
     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
--------------------------------------------------
  3.747837796240679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16854771278387      -5.352635505897539E-002  3.418593979060283E-002
  2.944754923919697E-002   7.85608387687165      -5.857819020633089E-002
 -2.311663603239260E-002 -2.387182132236902E-002   7.74908638335399     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84921717822331       0.373697849656772        3.23108331213598     
   1.69651955962483       0.348137179566507        3.27922989826995     
   5.77005070255462        4.12892499725781        3.21815308616815     
   5.73486087147405       3.166663065847582E-002   7.15503934931304     
   1.67206869979245        4.29289071497571        3.21367998950067     
   1.35386473612877        7.70730930391015        7.12508083670652     
   5.47551073358467        3.90108613125251        6.97647891602871     
   1.49729684633089        3.86921027213893        7.09591640069543     
   7.69902508196555        2.02834115812971        5.23543428485596     
   3.60143512214354        2.02730368766699        5.16225204061952     
   7.72380145969174        5.93217343044021        5.04837082861072     
   3.75811950273228        6.04730428182351        5.07510092955908     
   7.69876828000287        2.26433765864933        1.28805718405975     
   3.66148149013783        2.05333229206704        1.23234002714507     
   7.77692738057852        5.97885503589595        1.35155018145404     
   3.75892267782276        6.13722153691475        1.24276753250524     
   7.91699689109693        1.88957935717817        3.30092670765246     
   7.45473892197780       5.878817536317681E-002   5.50688407533483     
   5.76977569117039        2.27802311344381        4.78890375115690     
   3.25146811618039        2.39322176533355        3.24023936739382     
   3.88132664375978       0.137483774019129        4.87162525052872     
   1.35259848810647        1.94860013940190        5.68645773003949     
   7.37311293562725        6.21173448647620        3.18645994105099     
   7.91566120092430        3.88470858121085        4.91271979233949     
   5.72259431968826        5.90541561103754        5.35165947070596     
   3.91113095073718        5.65346346166397        3.05917482412325     
   3.53052365743926        4.08170711288101        5.42452229952579     
   1.56672666749830        6.24595369211658        4.79482945828827     
   7.24941241943224        2.34878707388601        7.20507403789530     
   7.47346946365401       0.123124395659267        1.15700262756045     
   5.53546965516720        2.19972114583784        1.63035697281077     
   4.05056611101052        1.82538373888493        7.14508809449609     
   4.22552259407401       5.725554832683286E-002   1.46313256233311     
   1.77870816748884        1.79857604560474       0.936518385960184     
   8.12054336644786        5.69972428536084        7.22837793252111     
   7.95881904360222        4.15243504700322        1.64027398712022     
   5.49497201964622        5.88061430689887       0.886801453990914     
   3.23136125205022        6.30001891798155        6.93455322344477     
   3.42331935440322        4.04346591769385       0.906932095469860     
   1.79628983213287        6.44323703222393        1.50869319134060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.851790435030     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.103077042138038      -0.939573135726406       7.226171464742766E-003
 -0.115149698642342      -0.423704775424371      -0.377964535116872     
 -0.153277567046434       7.982376383057467E-002 -0.125493400343687     
 -0.890172424523008      -0.302607225080847       0.275043886522041     
  0.682557758737837       6.889752411865192E-002  2.456336058097015E-002
  0.697344924497774       0.550268238281069      -0.400147567002685     
 -0.532407013288270       0.965032253450286       0.501450587388463     
  0.791462549279767       0.619378415849498      -2.199512401458370E-002
 -0.463431228981763       0.285045124400936      -0.129073714279899     
  0.272339424444647       0.608809528442056       0.428511164207990     
  4.724258766706566E-002  0.148464147124271        1.40516664219072     
  -1.05642049788753       0.174915371004171       0.263293725223184     
 -2.237506391858411E-002  -1.90449698961766        1.19304951230249     
 -0.127927292674645       0.281979371198642       0.564308644057364     
 -0.498938754581328        1.33885866712067      -0.613017223853719     
  -1.79883244060213       -1.26688467814538       -1.11042203884065     
  0.797089510324648      -0.692937427723956      -0.623069541143389     
  0.476433426389643        1.46617083121706      -0.190525333982336     
  0.243675492859867       0.168796739097407       0.539668101307369     
 -0.482032209866321      -0.517272552613417      -0.272569223683944     
 -0.354195360974804       3.736089111911604E-002 -0.609197017423311     
  0.513148087570935      -0.528735921959514      -0.644894877213798     
 -0.127952323627348      -1.964305583463325E-002 -0.437600244940267     
  0.226896240093808       0.636150568875721       0.175348698425083     
  0.491982813837411      -0.909735519743042       0.390537527084126     
  1.950733578478255E-002 -6.045197209192546E-002   1.29855208131292     
 -0.343354606516090      -0.627017257713309      -0.143368113390322     
 -0.251239534800788      -3.419864187933043E-002 -0.710386763143165     
  0.312410797648798       6.142144362754386E-002  -1.07758568146936     
  0.278723716848687      -0.100740530112568      -0.266607212894397     
  0.710130869101737        1.29738575458118       0.204560007404965     
  0.170620646857858       0.102964232288352       -1.07270980051244     
  -1.18119797347060        1.11513029903066       0.571278698497708     
 -0.552072178024947       0.149769198023486       0.385530598185390     
 -0.369826349458965      -0.128363465901512      -0.708426967531306     
  0.329914693739678      -0.970204168623770       0.222645806901872     
   1.80875885343666       -1.28259749646677      -0.705924758972580     
  0.664313809276556       7.123237446912227E-002  0.950427135252306     
 -0.220482497234714       0.430159431282425       2.803837220311841E-002
  0.114289625744507       7.207827379549243E-002  0.804354591436693     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6282932770320        5.10626096622390        27.8237187307759     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.11147453804221        12.2118113041216       -1.03913010059333     
**************************************************
     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
--------------------------------------------------
  3.747837796240679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16206149183337       0.139886257289253      -3.223428413091127E-002
  2.920580715271091E-002   7.87472252038218       4.614215290189499E-002
 -2.332059523241994E-002 -2.408244355854954E-002   7.81745694805494     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.93585098788814       0.374187697788960        3.27018891847047     
   1.71616514884309       0.207338260404215        3.37215995236689     
   5.83536868968384        4.33638714611136        3.17700482908462     
   5.51969700529721        7.94611584277072        7.23457108982303     
   1.73056719177171        4.36595878167558        3.31344615455401     
   1.33292075021958       0.108420831105304        7.30718973424766     
   5.52125317765230        3.99083885032122        7.13743408274237     
   1.50071627654346        3.91836250076682        7.25700457905034     
   7.77392637924170        2.28832018465135        5.18551836769775     
   3.57417827448090        2.20634910941985        5.02929443197293     
   7.69092713726179        6.22800477849215        5.28628010909991     
   3.54227139269398        6.20937870712035        5.29534625277033     
   7.70291876452715        2.10379854436254        1.30618332961675     
   3.53932175963208        2.22941115470895        1.34926407681570     
   7.64196289933055        6.00941484052215        1.27395866560205     
   3.57886839951016        6.08087611656892        1.28796141658226     
   7.87955227632660        1.78898665193824        3.21089456542006     
   7.34959868071934       0.143473627649834        5.55869793181990     
   5.70720057809257        2.60269963273958        4.73876374438694     
   3.04894549550360        2.49356357481789        3.29850203372890     
   3.91774249670489       0.275361859040392        4.78618148125499     
   1.48395141678288        1.67719883074637        5.51123361887389     
   7.18968478279344        6.42149599217986        3.29774462923964     
   8.02790636121996        4.18176937660033        4.91769779340880     
   5.68802431873032        5.85382687785590        5.63959424084794     
   3.93030959336481        5.66724497736101        3.20640567956212     
   3.18874961782998        4.15649888643360        5.68213974137413     
   1.54872298142250        6.34051658782311        5.13381165108560     
   7.39287657083365        2.40316510488204        7.25810689083052     
   7.40797747975976        7.96372630385551        1.00732433217108     
   5.75882292251445        2.38661553228626        1.59131788246146     
   4.00065637219342        1.84110136567192        7.11160500788000     
   3.79325210157923       0.121795805282044        1.59366845008564     
   1.35929074727779        1.98972548566606       0.942503641767362     
   8.00416669719638        6.00065469442223        7.22196413242760     
   8.01961181344407        4.22550200408474        1.55336659805543     
   5.64112342564931        5.87417809507248        1.06202182205441     
   3.48023795304466        6.55584676358903        7.17669204540370     
   3.17720852416210        4.13217819404758       0.969871787879457     
   1.30019080357447        6.11802797226071        1.62447439221416     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.434511390071     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.93476647504044       0.781619902547018      -0.290379372359989     
  0.202395706516892       0.449611043600258      -0.196787909045166     
  0.466542510655374      -0.352199530517701       0.525385113997208     
  0.222382665443609      -0.216599927717144       0.138976094129653     
 -0.931584197950290       0.103830064771898       0.137195767228162     
 -0.112500025713581      -0.915352280640367      -0.641936115696027     
 -0.304174191130139      -0.216416087795642      -0.285727243400799     
  -1.37572668810928       0.300976025317010      -0.725488145127909     
  -1.07452899953721      -0.698805302840979       0.148890299550756     
  0.773195143263551      -0.256992969341590        2.96015318165114     
 -0.404626530100979       -1.36243065668112       0.153627969803817     
   1.36385134939495      -0.838224406468805      -0.292585738121745     
  -1.51374647946895        1.03472512785805      -0.150151561652110     
  0.758926933676466       -1.32985723428597      -0.539198903025460     
 -0.345005385061511        1.82619614603237      -5.467240038754360E-002
  0.521660537105456       0.514903546247786       0.121310646438643     
   1.07690175311832      -0.226355533643085       0.160682706729457     
  5.114637691836092E-002  0.488676779385458      -0.448856377165877     
  0.546561511243462      -0.342962097653889       0.817299443599415     
  0.177526706591599      -0.564965530978491      -0.715949983353025     
 -0.281789520889289       0.387857093740596      -0.414342017202505     
 -0.460112717481737       0.196863754210067      -2.423377009777550E-003
   1.29662737702020       -1.20697379768972       4.455195041463543E-004
  0.268988479373688        1.59811912816553       1.316328388660017E-002
  0.386282247620306      -0.130553079095995      -0.256131647007918     
  -1.46970487299279       0.346795084864903       0.930826920927249     
  0.703933986225148      -0.878592075490863       -1.04833145264673     
 -0.908128211168778       0.508075605383302       -1.02218078224924     
 -0.141444464015880       0.383668201260458       -1.17478693446010     
  0.200608968041374       0.290889847615780       0.374802773926886     
 -0.415536246854917       0.225021704715275       8.298856170592556E-002
 -0.483623381765598       0.995931457371280      -0.507559292545291     
 -0.661556666186557       0.726449368548818       0.355526437421001     
   1.60148393030201      -0.834499278036460       0.511312875408637     
  0.195697087906381      -0.902112008374696      -0.220171164405511     
 -0.701533631844861      -0.446343786680156       0.519499513019631     
   1.00128641041714      -0.842792660165454      -0.562337384053830     
 -0.841663662715620      -0.134349075769979       0.430126162940379     
   1.10697117256780       0.327456961886949       0.511424919700690     
   1.45127862952588        1.24097451328836       0.629746246249176     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.4856231513273        6.54963173716607        9.33798785945804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.41403353641037       -9.02254479441427        3.75324072914373     
**************************************************
     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
--------------------------------------------------
  3.747837796240679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15804821896938       0.153217387237551      -3.569011717979585E-002
  2.921136526715704E-002   7.87786710833500       4.821483077430309E-002
 -2.333794404717791E-002 -2.410035913266479E-002   7.82327256344264     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.91803035011622       0.371916269405830        3.27600515716790     
   1.72697511786982       0.202188866599537        3.37700911560735     
   5.83905901767510        4.35725029373443        3.17853915270462     
   5.49343173320115        7.95162684588104        7.23718756806649     
   1.72670961523445        4.37253595317848        3.31882534922642     
   1.33964660093158       0.126344077962165        7.30566144573288     
   5.52084104614693        3.99397814576484        7.15360137127799     
   1.49725575233149        3.92092619123731        7.25921173395907     
   7.78129095950795        2.28535901893335        5.17452560356492     
   3.57562405081641        2.19807516215012        5.02742300215944     
   7.68404248795852        6.25608489314939        5.27757049417777     
   3.52692626041722        6.21441479362796        5.30011987567536     
   7.69952986225258        2.12796805031374        1.29878784335816     
   3.53692841648669        2.22876792999308        1.36699637918278     
   7.64125395913394        6.01566870156148        1.27596214511548     
   3.58253823389736        6.10743615404617        1.30766907092072     
   7.85106118402551        1.76854102866604        3.21543962429826     
   7.35237427163176       0.174687650770364        5.59367492419727     
   5.71586101280274        2.59309333455879        4.74350836700536     
   3.05942120634107        2.46302496319760        3.28616189391219     
   3.92489836866467       0.260372529128236        4.81874266628808     
   1.48818604804295        1.64940833073697        5.51356079279407     
   7.18255540502602        6.39520145927614        3.28399920092691     
   8.03273987592773        4.18582080051520        4.92963008147634     
   5.65987802890583        5.87175187359899        5.62884855160823     
   3.87951971660935        5.66505398795638        3.17624377616558     
   3.17863769552435        4.16832091228971        5.69191849449088     
   1.54607561516208        6.38493978777967        5.17383282518669     
   7.38674625710179        2.46434934357934        7.23385300911210     
   7.40685174931036        7.96085849177963        1.03930381415447     
   5.77065827844177        2.34939329317906        1.57908331031156     
   3.94266332049460        1.86364707179627        7.12843351004835     
   3.78488993284510       0.105796812517556        1.61687128666644     
   1.34897331961195        1.96404207047381       0.984798767453175     
   8.01502622888377        6.02525919883857        7.21208980442909     
   7.98085296226671        4.23029461287183        1.55888029455688     
   5.65242187181968        5.88695072021044        1.05779895791697     
   3.45392694787341        6.56778096785012        7.18133530351429     
   3.19698916907896        4.14002762332418       0.964994227940492     
   1.27875419723023        6.12048038598066        1.65326850874614     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.463508541594     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.65313581102851       0.730641259144861      -0.384587815191386     
  3.934747229297566E-002  0.465376310250921      -0.315970614233322     
  0.294047386433009      -0.565039276678830       0.585290183532751     
  0.327747959993371      -0.127295564987047       0.236430225719470     
 -0.855238733579667      -8.154824113405948E-002  0.101036463253044     
 -0.205064840860956       -1.18084073701072      -0.503048567459990     
 -0.423122235338268      -8.863699202310212E-002 -0.379881752298013     
  -1.22722744761641       0.302882429921380      -0.571489299553404     
  -1.25677027310223      -0.645779600786781       0.184132794510257     
  0.705025441296442      -0.146568942187196        3.00985106827807     
 -0.321181415120340       -1.32599845308545       0.454442400347829     
   1.34594581350276      -0.936226144366878      -0.105034163035038     
  -1.71941755144850       0.680283251804434      -1.781902523974063E-002
  0.752248628311694       -1.17427938973239      -0.784476879811758     
 -0.495960575703578        2.11632885164293      -0.308887636356687     
  0.346187091901577       6.029918763186155E-002 -0.415003300227513     
   1.22458718308231      -7.276520443574409E-002  0.248149291683223     
 -9.903806328687241E-002  0.299940494208515      -0.625055639727261     
  0.411511041182977      -0.206546688742336       0.714454222379591     
  5.797037889704468E-002 -0.317829457202065      -0.437006722559533     
 -0.225773935653680       0.512292334663252      -0.522207425470809     
 -0.443838816203083       0.425123928340633      -0.176560639235962     
   1.16440442496003      -0.919553081047774       0.219371502964103     
  0.321719049922495        1.60915292502853      -0.130223645610189     
  0.379890475730318      -0.165513967621186      -0.252219713820574     
  -1.13848689591821       0.255696863635657        1.28320042365839     
  0.668335384258689      -0.855054358093245       -1.22884136381833     
 -0.818871295420153       0.327693959447131       -1.26498037472552     
  9.570538579341724E-002  0.166690934579994      -0.891708986698910     
  7.117228166036993E-002  0.493336988661498       8.960697384858379E-002
 -0.564626565761432       0.410844101684453       9.506879524601561E-002
 -0.233308947189946       0.714746529617409      -0.480639433493679     
 -0.574627043275658       0.944373173300507       0.332239888243619     
   1.68857691592581      -0.562465187192268       0.343601937606283     
  0.121985816114278      -0.992683108486375       6.928082705466741E-002
 -0.513855674420191      -0.594642162983778       0.527030427415838     
  0.814342969092891      -0.868923253652667      -0.557594926228751     
 -0.653624774970021      -0.101652428787244       0.729483254761921     
  0.931953000752206       0.366283363817828       0.501176847849369     
   1.64642474957688        1.06442113512908       0.641671175855205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.4041328043075        5.34159080992877        4.01886792180111     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.91453957690487       -8.61110290206875        2.73683863639077     
**************************************************
     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
--------------------------------------------------
  3.747837796240679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07208181000928       4.139295084976369E-002  2.660557214950805E-002
  3.013429073056782E-002   8.14690015120363       7.498436633664490E-002
 -2.298501336939793E-002 -2.373589874725486E-002   7.70496424615818     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.58034749514957       0.238614114866599        3.40435772193639     
   1.66624778698033       8.399913912215783E-002   3.47886507920852     
   5.84576379062361        4.33002030185079        3.32800226173036     
   5.40040429953390       8.865167438987888E-002   7.19992713911100     
   1.54605323673786        4.28597412921379        3.36787933441909     
   1.39357767839397        8.11788747848428        7.36388841066324     
   5.36063272261151        3.97113720962161        7.28784059207707     
   1.38382958301433        3.89190018875663        7.30654746874628     
   7.58127900777658        2.21063820138208        5.31209996165782     
   3.49808243527038        2.21054441106328        5.22361907438936     
   7.53767210612858        6.27242224180796        5.41383606863106     
   3.53788224198982        6.18441626029883        5.38306907448418     
   7.41924616093536        2.19965608167252        1.55358650940180     
   3.60032488245669        2.11324657368107        1.55372719840933     
   7.56765246189508        6.21774965868034        1.47982166520936     
   3.51827436649892        6.13001526216052        1.43740645612083     
   7.86119672093285        1.84916715552084        3.33051812434603     
   7.44815459519458       0.278072716253187        5.53643465614091     
   5.40556857492600        2.25533644271823        4.91564027506684     
   3.16995323061319        2.43675575764403        3.40259293974140     
   3.58666266975725       0.235361427838692        4.82757949860076     
   1.65339734716346        1.88874852783675        5.56230351023306     
   7.15477559746027        6.60702760618157        3.32076106171570     
   7.53408911581840        3.99908792255980        5.07424792277023     
   5.50946661502634        6.21026043412621        5.63890080417637     
   3.85282034254692        5.67220366844423        3.54593543579531     
   3.30589223693813        4.06825236052711        5.77570618664727     
   1.62261211746112        6.18507366525655        5.05340352959507     
   7.16353372921932        2.46238991802648        7.34327451676726     
   7.29272288853876        8.10976576582072        1.19148953200865     
   5.46597197203411        2.42197976297198        1.90641130495875     
   3.95417371242400        1.93403212297303        7.17263752475898     
   3.66036516412456        8.08298436237441        1.81897390557952     
   1.18692406823990        1.88320316573473       0.964827809774384     
   7.95400161012521        6.06077312368056        7.33561577756197     
   7.77661008686355        4.43321216227344        1.82422432376945     
   5.57231459975354        5.71098701047686        1.08074394529225     
   3.24234363120065        6.66590440208434        7.19547859914282     
   3.27604974269330        4.16869041337866        1.14556526608474     
   1.53232724319998        6.39639183519986        1.97255603532009     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.682070045099     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.127225275783898       1.847669380595778E-002  0.286277706279500     
 -0.562840008781672       0.172922502004046      -0.362449212551103     
  -1.55234189200914       0.358906181432114       0.940849883372754     
  0.492958676603175      -0.901298921826181      -0.373525473813971     
   1.01250851719992       0.501223967437837       0.604598036344855     
 -0.597319821153126       9.499847500040366E-002 -0.235255685093549     
 -0.330622662080130       0.558187421488775       -1.08048758319026     
  9.390401571764344E-002  0.187951957263446      -0.510557824517067     
 -0.514993798834168       -2.10149999277775       0.162070962977311     
  0.503884770373020      -0.430783803291156       0.606996015649275     
  0.123633151307295       0.124441255843970      -0.406367327972809     
  0.583523530940524      -0.550674125592531      -0.660651714322531     
  0.759339466809703      -0.786477652860327       -1.28762786579435     
  -1.42188862044346      -0.141155390706276       -1.00043081457730     
 -0.337377106710286        1.70655405266356      -8.806391344129012E-002
  0.223551491031413       4.656577840357359E-002  0.694098217843907     
  4.023197129674903E-003  8.606236286899105E-002  0.906886488518464     
 -6.565432067790754E-002 -2.174856357899453E-003  0.295213625052356     
 -0.167606664799466       0.137037736877363       8.921794416815597E-002
 -0.926273178616324       0.256497495172088       0.382156269750361     
  0.483042389693434       0.296307441458937       0.414604088965483     
 -0.597844926828012       0.318974661186868       0.535925834044301     
  0.122584823875041      -0.784571977918451        1.13468070294230     
  0.877474899959589        1.71960991603454      -0.188343546521225     
 -0.152795565371818       1.923552170052999E-002  0.360309763538175     
 -0.193101638876191       0.213182911638352      -0.617562832858661     
 -6.167288830023770E-002 -0.849567092597062      -0.207716934905664     
  -1.02249725563029       0.358417406619053      -0.426823220921221     
 -0.236823352646723       0.172740249817622      -0.688495629997124     
 -0.601896428714142      -9.262424200976654E-003 -0.268777964436242     
   1.80464951436684      -0.300210446980492      -0.460616226508499     
 -0.330271351334587      -0.575042797937779       0.201225762507245     
  0.594510862991166       0.621601302732185      -4.887085376301171E-002
   1.35379859998988       0.434662579939586       0.721251755479248     
  0.603011357130148      -0.593096604694987      -0.337886137359835     
  0.674423153425890       -1.52895763437293       0.120208824330219     
  0.181808959742392       0.993821481470375       0.744678518572569     
  0.281718567308577       8.630408753693836E-002  0.459239493940452     
 -0.579095624658517       0.249367613964138       3.974553200592498E-002
 -0.601044389106304      -0.140885611420256      -0.528797112154242     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.8727935301196       -34.9191508137770        19.9787810349655     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.60298288312776       -4.94327191084870        6.11836055140136     
**************************************************
     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
--------------------------------------------------
  3.757287199014457E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07440181857135       4.920029207140812E-002  1.975562484527128E-002
  3.013183214690797E-002   8.14550385163856       7.406086646258356E-002
 -2.297765881628096E-002 -2.372830393208930E-002   7.70249887587963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59296587823447       0.245509032195071        3.40437073726893     
   1.65856385860023       9.758396775029099E-002   3.47605651580670     
   5.85237911067637        4.32867681586883        3.33213520629002     
   5.40921430832635       9.672823675995024E-002   7.20496412630028     
   1.55121405471787        4.27907651634495        3.36684994344539     
   1.35012593621555      -1.017264152972936E-002   7.28246327624590     
   5.37610904150427        3.96978945229083        7.27829041285831     
   1.38875208771985        3.90061126764592        7.29579867416980     
   7.59192359242652        2.20477474582400        5.32274874290421     
   3.48991410129956        2.20334792463671        5.22346997358487     
   7.54294433929965        6.27274462450564        5.39669868143036     
   3.51422288624358        6.17968938633787        5.36876417434327     
   7.41580305443269        2.19575138411236        1.56093794920196     
   3.60954932049996        2.11946765035618        1.54979899694557     
   7.53465817357748        6.20008064173579        1.46663509088522     
   3.50950893076164        6.11625450629199        1.43052370289336     
   7.86318818527458        1.86997400544073        3.33095062875980     
   7.40989383599953       0.272268249908324        5.51276284532864     
   5.45612329990491        2.25688917626085        4.87189430531766     
   3.17945752608897        2.49663370158325        3.41562109654457     
   3.59102088147795       0.224718782650534        4.84455787882943     
   1.65880226981853        1.87436909997363        5.53911102628733     
   7.17249031719315        6.59971532469966        3.32604123539104     
   7.57916707099575        4.03885949612353        5.08839311011865     
   5.50409640639651        6.25215547989105        5.60964864027968     
   3.83285026519659        5.66934056208447        3.50811979819227     
   3.30199678811941        4.10348245780223        5.73883246538887     
   1.58125881119930        6.17936249619737        5.07923595625614     
   7.21154931017876        2.48780182499521        7.28935294505529     
   7.29413409343525        8.13056956296623        1.18985813915847     
   5.42981869549194        2.44175277458795        1.88079584665592     
   3.91066570797963        1.91259990444765        7.18702997786509     
   3.65353173866418        8.10801682544982        1.84256230018222     
   1.16603190101384        1.89063006496974       0.976870858140780     
   7.93383102439491        6.02586021291533        7.33388962401671     
   7.81189279816088        4.45730128151468        1.84290568043365     
   5.59431612487122        5.73372573590846        1.09348969707020     
   3.20980295088448        6.65560833101853        7.18172719310543     
   3.25392775253590        4.16598710089185        1.12043630200427     
   1.51363864145422        6.35100328917937        1.99668542648080     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.607058034351     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.282940837884191E-002 -0.132103735785811       0.406532101400107     
 -0.458842417440465      -0.100626214785435      -0.440424999386448     
  -1.49354216890669       0.347918746961719        1.11700685517570     
  0.303078406247850       -1.00952557607882      -0.535770243151296     
  0.905795818665038       0.620190471846548       0.760685445533936     
 -0.517156107113851      -9.259130366274186E-002 -0.141409013655948     
 -0.462601816225664       0.601652297270081       -1.05763948740331     
 -1.581793446853807E-002  0.309805569632306      -0.529942171450166     
 -0.631141970958044       -1.27217735485621      -0.172462985996211     
  0.794890154604371      -0.256568617668355       0.447083903638633     
  9.431673811067968E-002  1.609272907534703E-002 -0.317346976573726     
  0.619258547019788      -0.427555175805659      -0.692605516597836     
  0.664686758840993      -0.616445266795145       -1.63052547872521     
  -2.00182049897647      -0.214096627876094      -0.806707617573902     
  3.431319177525616E-002   2.04700363962157       0.150174092815867     
  7.122457479854921E-002  0.357614723197938       0.746405359006711     
  1.110400419926741E-002  3.712632167409656E-002  0.969082384672890     
  0.126863617422648       9.483240958957982E-002  0.452568817180263     
 -0.757809598509930       0.198001700989522       0.408241763078425     
 -0.751354816297891      -0.148110562046627       0.192062909911104     
  0.399270606486124       0.517267178564489       0.220096580339520     
 -0.585819570137846       0.237994069683759       0.577103209701957     
 -2.650222593097720E-002 -0.670653564020347       0.968594763695424     
  0.647544048636736        1.00182418916077      -0.279398044811891     
 -0.206360483564425      -0.127470291766002       0.442520890772851     
 -0.119593204256085       0.262815356631509      -0.406763446558628     
  0.125667832002490       -1.28028799572336       6.657453488728507E-002
 -0.695826934181880       0.542891449983012      -0.528645135285222     
 -0.520065271602909       9.378395214726858E-002 -0.130338340107926     
 -0.620717515462045      -0.188756746145277      -0.305490800223430     
   2.53005941031235      -0.192189659405851      -0.449247483311718     
 -3.782305493171740E-002 -0.316976937681689      -0.159058143111452     
  0.505994144196934       0.497514637333771      -0.155616418149494     
   1.58498150305107       0.299630230577801       0.700408580521053     
  0.526781487508827      -0.356140949206444      -0.411611619977587     
  0.188030223116755       -1.93596178513107      -8.054908478675681E-002
  0.311526448788980       0.712148874977139       0.513930076058367     
  0.404233839620896       0.100167419079281       0.719499989162453     
 -0.272633605887174       0.133457545801636       3.187127461918113E-002
 -0.691183802745531       0.281388085277218      -0.666548666514849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.0999427977127       -39.7703440455906        15.6171793439311     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.44615072629391       -4.46925184710774        7.24964534905200     
**************************************************
     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
--------------------------------------------------
  3.757287199014457E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07622303086282       5.802211334923223E-002  1.191970755491243E-002
  3.012093228735472E-002   8.14251737333588       7.398400477895030E-002
 -2.297006487630229E-002 -2.372046190964682E-002   7.69995325908579     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60614541034460       0.254572028515389        3.40368943310998     
   1.65007331028830       0.111716903863853        3.47277395273480     
   5.85631932327657        4.32701036784735        3.33784187397467     
   5.41894453186879       0.103620248912125        7.20890820792041     
   1.55825552491754        4.27263297967901        3.36650817839804     
   1.33709910719674       8.510306269260701E-003   7.27658242241228     
   5.39135989303661        3.96945385403775        7.26565555864957     
   1.39390358415493        3.90895904373318        7.28382596930751     
   7.59880427704943        2.19448296417017        5.33110624687059     
   3.48441721040818        2.19399118952595        5.22746739677403     
   7.54725056888441        6.27370012468475        5.37747668566213     
   3.49286154542200        6.17339446627149        5.35125797343011     
   7.41466553626924        2.19080227618961        1.56020919734933     
   3.61097005699630        2.12466334744122        1.54183315788026     
   7.50304737535464        6.18899596151572        1.45450147837989     
   3.50086309870264        6.10465083252172        1.42808380717657     
   7.86757145696182        1.89318028020456        3.33854876558228     
   7.37357330766310       0.266606332859956        5.49233599980248     
   5.50173814194388        2.26300522090280        4.83478832700519     
   3.17994372137370        2.55249675810741        3.42343018845120     
   3.60354845606124       0.210301179944311        4.86436261610456     
   1.64949557074448        1.86638337160547        5.52324945441351     
   7.19125602317052        6.57915461655520        3.34242471413600     
   7.63416421824037        4.09806128477311        5.09705269760728     
   5.49288257484950        6.28757853491481        5.58473693329052     
   3.80975691459066        5.67173658187821        3.46492254161050     
   3.30004830536169        4.13212491660386        5.70214406652566     
   1.53086930560469        6.18111726684625        5.09685707612063     
   7.25019128716439        2.51410355848689        7.23155532408230     
   7.28731439322231        8.14995382814330        1.18397141551766     
   5.43124317397197        2.45585673339419        1.84823958805948     
   3.86688649650689        1.88620727476893        7.20953981523791     
   3.65438104414236        8.14089558072355        1.86561768962541     
   1.16478417706956        1.90445098103461       0.998258395603622     
   7.92434990177972        5.98461250340853        7.32858512272698     
   7.84852123829288        4.45298707742089        1.86124248807614     
   5.61187021318188        5.76442712768153        1.11294988047161     
   3.18492328777391        6.64522830751694        7.17467533846704     
   3.22469467574068        4.16337442994036        1.09756631184263     
   1.49223151757560        6.30820539993945        2.01390417130349     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.534134335307     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.702764995798888E-002 -0.309642846583565       0.482875729549235     
 -0.334257777171461      -0.345377526345318      -0.508027154605165     
  -1.33578202716682       0.355211173396077        1.18499427142539     
  4.453981284701530E-002  -1.13916100257720      -0.683011595388891     
  0.687218988225811       0.755489512015437       0.890836476010837     
 -0.347665786543760      -0.268236440639426      -6.139055300714712E-002
 -0.558021140342171       0.737900545367916      -0.945922360854205     
 -0.153433016624528       0.443514107314549      -0.547687457250240     
 -0.603735530633990      -0.345826434643207      -0.656371897681394     
  0.779210704467205      -0.109936839593764       0.221853359580962     
  3.535540597593685E-002 -0.111217274819878      -0.175847694209757     
  0.550044451562038      -0.238406319340776      -0.601259435458909     
  0.778297066787058      -0.407001447779816       -1.67723785115828     
  -2.17536126459158      -0.186905495065526      -0.534842598525597     
  0.618550120748224        1.78283634688507       0.457152681293019     
 -7.565037157781790E-002  0.602400911467868       0.722282071154262     
 -9.190007320408110E-003 -6.550309889148850E-002  0.902299493839992     
  0.262608360883351       0.176094106358403       0.605186222086145     
  -1.20438897573971       0.267102117270261       0.655567679148612     
 -0.390944948330123      -0.635662536208381       0.150770307195776     
  0.260900996021600       0.777411504862439       4.014721250815195E-002
 -0.343457901368653       0.131216706333898       0.572030248667579     
 -0.218248075293480      -0.437628561755672       0.711728014809350     
  0.311894833345958       6.100815424686250E-002 -0.346428884593634     
 -0.167222391782474      -0.279603479706595       0.505819553002220     
 -2.322992933607551E-002  0.298240388682239      -0.161660940532643     
  0.300835586525609       -1.58864889940406       0.316901479416435     
 -0.175717010313420       0.735018286696514      -0.577646005383653     
 -0.706715293774809      -4.679344332401014E-002  0.436339913386966     
 -0.548086173149706      -0.336878597205215      -0.274845083996160     
   2.53044254460420      -0.112596989931503      -0.436956879297575     
  0.198684242679873      -7.769636829490656E-002 -0.581560029720299     
  0.409790925146467       0.393348309291113      -0.205744614416890     
   1.57329379329275       8.533280498998429E-002  0.614896978612722     
  0.339475943079534      -7.273709421474751E-002 -0.424856197919004     
 -0.454157305535021       -1.72627658993508      -0.422778380264549     
  0.270884866870137       0.371228013397900       0.240968082136513     
  0.454038792484292       0.105611437700336       0.841434115234784     
  0.116142590269747      -1.871785616828150E-002  5.970575486463991E-002
 -0.653877382267628       0.760719707047725      -0.789302339686582     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.2673464729436       -45.7669138588723        10.9056553651250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.48029442630744       -3.19648702517643        8.15109159865735     
**************************************************
     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
--------------------------------------------------
  3.757287199014457E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85753623671090       6.862266450157344E-002  8.870253099551888E-002
  2.988919811622038E-002   8.08897313966188       8.482531288478921E-002
 -2.373965385526736E-002 -2.451519218820026E-002   7.95793246805044     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51958612952121       0.191342779406665        3.64382952196357     
   1.60371297596459       0.104429195918199        3.66324191590123     
   5.44397875759668        4.36543342193166        3.59194845038104     
   5.22383557424744        8.06406908411034        7.60118028790024     
   1.49113269944933        4.31108429762097        3.75465069776907     
   1.25015342691842       5.906435735080474E-002   7.58837390665632     
   5.17162641898745        4.08834357855563        7.57680759813145     
   1.20216687849440        3.81339403558069        7.65645156185662     
   7.28990351899490        2.15165378445862        5.69258804109019     
   3.37499506429567        2.11556815244046        5.66132600712581     
   7.39192483774206        6.17718979183458        5.71995670299455     
   3.41251634551630        6.17613975619609        5.72726339388648     
   7.22764434981393        2.11437396346132        1.69878504476504     
   3.31897307354938        2.16591219838224        1.65326333643184     
   7.47178785794219        6.20633755137304        1.70873866478025     
   3.36471878096830        6.18896515853379        1.69070574354521     
   7.64782592154266        1.73519442601411        3.50877583745350     
   6.93921905290455       0.105382335521113        5.74930537855213     
   5.28197627028006        2.38984745762369        5.39155626527091     
   2.86696858790812        2.41818673160424        3.46478024900859     
   3.60245368754419       0.185315243822348        5.28343209275133     
   1.30317097009180        1.81830468758371        5.82336697513156     
   7.09031288468350        6.32157123395869        3.51985002623186     
   7.66897614241870        4.13197752219322        5.31685397588466     
   5.42158726281335        5.80388163341147        5.91831805739674     
   3.65870208086931        5.86929726012484        3.70318646334709     
   3.26757111408617        4.09594030997769        5.82654840066492     
   1.47232630259496        6.50285196095740        5.39933161029705     
   6.83007604685869        2.36748077723008        7.78490117410755     
   6.92804787994846        8.10712250597092        1.50865718887806     
   5.44496064764104        2.46977693014720        2.05890652310467     
   3.60518026788158        1.76657480135500        7.71727078669915     
   3.84220176867418       0.449582034131515        2.10633868133959     
   1.33595473357730        1.78589448884444        1.18095198096555     
   7.65800812686378        6.14844700699562        7.67828790282843     
   7.78895517296805        4.14376842117859        1.88237468350182     
   5.37832056110165        5.94705640054181        1.13869011766800     
   2.95062467523384        6.57987051020572        7.74359631275279     
   3.29790099141797        3.90187363772207        1.30570940233653     
   1.59896003970633        6.28780735569269        1.96514144112742     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.229937507094     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.241990640855372       0.619012263372308      -0.280513734732205     
  0.294802107771297        1.04575494617359      -0.479140044475595     
  0.216257712704316      -0.737796079839640       0.302863756748645     
  0.438977327287414      -0.124811964347729       0.955866898759126     
  0.842652055863721      -0.378866101801524       -1.21348781507571     
 -0.412616647921258      -0.775138831933013      -0.573709247322249     
 -0.402760704501583      -0.488681606139184       0.481846557653452     
  0.555735329543907       0.652370490593528       0.436393424761397     
  -1.10611576931121      -0.445356864362170       -1.04769684283523     
  0.170698545672309       0.159803929188011      -0.832523310397302     
 -0.400772803348540       0.308143640100461      -6.377053360642945E-002
 -0.107607019019301      -4.234555511027718E-002 -8.492782340188580E-002
  0.908881911199776      -0.270295259326356       0.249909625841117     
  0.878355606814641       -1.43292081399628       0.341615511093749     
 -0.940088476759003      -0.133667683822713       -1.46025588893610     
   2.19578086309906      -0.230252697441694      -0.800835207637399     
 -0.478719044549318       1.081541272981819E-002  0.464617608933679     
  0.166029484315643       0.453281862580914       0.445869675928336     
  0.844088683943247       0.224618871137123      -0.350689867356155     
 -0.157707555949643       0.125443643609633       0.578255552959126     
  6.395924119631523E-002  0.554749841873936       0.237412754745723     
  0.821780312655278       8.257186167820932E-002  0.678321849369204     
 -0.247535243271263      -0.259780328951816        1.39782371606130     
 -0.778875551622485      -0.166681941625351        1.15118273646386     
  0.114118634982347       0.585213179999545      -8.112211324120258E-002
 -2.370865665005220E-003  0.264884847511202       -1.08926085174853     
  -1.04034251156620       -1.00368190954074       0.738801614730351     
 -0.652012824866730      -0.432905253238859      -0.326016880675123     
  0.953779746858773       0.128892001935358      -0.740801875886674     
  0.498310411560037        1.29724463986171      -0.374924680127309     
 -0.745695019167733       0.490301250711813       0.404224082073004     
  6.527489187353834E-002 -1.517430167365220E-002 -0.153770133815275     
  -1.11461994680376       -2.30483802876743      -0.335031910325934     
  0.151099761435828       0.288892880573095       5.142975410721780E-002
  0.576094404002138      -0.917727956036652       0.586359851878183     
 -0.379454141453767      -0.153747130533716      -9.204174746991062E-002
  -1.29924856351776      -0.235209301271669       0.873150115322653     
   1.45039783346705      -0.335080648841364      -8.237173093134253E-002
 -0.898868324002544        2.80962200084078      -0.822687491033717     
  -1.24038896914209       0.786403276851690       0.910280281016702     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4660367633444       -22.2643066260174       -7.84784495855470     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3521053382954       -5.21724050021346       -5.74565930188524     
**************************************************
     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
--------------------------------------------------
  3.757287199014457E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86371684829958       7.596820802445571E-002  9.084680499542501E-002
  2.987634932068048E-002   8.09559962092920       9.745813347666873E-002
 -2.371654736930502E-002 -2.449133084853041E-002   7.95018678414236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51942334802252       0.185635052839560        3.63339716860358     
   1.58480500509636       9.496298189660576E-002   3.65703119233304     
   5.43897639637472        4.37023107726276        3.59495141770282     
   5.21156482711857        8.07945994152208        7.61560157243117     
   1.49998752667467        4.31808055258446        3.75230663764046     
   1.25345970632501       6.018181142041001E-002   7.58733605997856     
   5.17336369156210        4.09956769124765        7.57270204354635     
   1.19326458146771        3.82190938419081        7.65215952077725     
   7.29508120788492        2.17978827187964        5.67955614957324     
   3.36358370818836        2.13222191443154        5.66876633290696     
   7.40843340334554        6.18363204610375        5.73517779754523     
   3.40366752466797        6.17252343656814        5.72746156192123     
   7.23975139347630        2.11648959712230        1.70333902662782     
   3.32106132812314        2.18147847106319        1.66180574314807     
   7.48709217471792        6.22952058859602        1.70856452193311     
   3.35717926751701        6.19168281048436        1.69519221107674     
   7.67365775108815        1.71044984497538        3.52158637583235     
   6.92940251381174       0.139987267300508        5.75801379620573     
   5.29452807024201        2.38735761244582        5.39817492568492     
   2.89071295769531        2.42377509113249        3.45334519807725     
   3.58618936081652       0.189999121385312        5.31205793182696     
   1.32620600258690        1.83054803314576        5.83233990282335     
   7.08001427011113        6.33747036246217        3.52144126933225     
   7.66295281239523        4.13406563429413        5.36449628115107     
   5.46271910242176        5.83294346315221        5.93038469968480     
   3.65568015689506        5.88234614998010        3.69177348411866     
   3.32695828143964        4.10388407088349        5.85280730190051     
   1.48288916210387        6.52250133987368        5.44195328869269     
   6.85838441538876        2.36380633912094        7.78042676919641     
   6.95114848430140        8.13649231453170        1.52679357640075     
   5.48852330908888        2.49240348554752        2.05927247971897     
   3.61832682162624        1.76162788431274        7.73247428028822     
   3.84723180228054       0.450347273597795        2.11469266163610     
   1.33208646173370        1.74320470823505        1.15674075199664     
   7.68125394116434        6.11802642388386        7.71016467243886     
   7.79081447442075        4.20366221116336        1.91457483818275     
   5.37677578379836        5.97492636876068        1.17548534696925     
   2.95723047208543        6.57189435117345        7.71228611380743     
   3.33979989680961        3.89834927839441        1.33913253434506     
   1.57493571998124        6.34089459836975        1.97762204850269     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.168846795845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.204968588339801       0.623970109508712      -4.368830151340596E-002
  0.504941673864402        1.06621301700223      -0.365611163217619     
  0.284433644537166      -0.647320161867248       0.255015965029178     
  0.519859702100253      -0.124754735671283       0.793181323207967     
  0.572343368332844      -0.425414218823309       -1.03475991942597     
 -0.441112320680652      -0.927113403275336      -0.861704950406409     
 -0.149694440366265      -0.488170893870878       0.555031326607126     
  0.443842431902775       0.549192588423171       0.456976560017481     
 -0.967840446658079      -0.836520825415872      -0.855703474482582     
  0.468418439338015      -0.213125063144404      -0.802272871196355     
 -0.504573091797490       0.522755243289137       1.110956089070969E-002
  0.186831395445833       0.212454430222833      -1.468764458313016E-002
   1.14439488876526      -0.394113048356026       0.151276937754559     
  0.967780937398080       -2.28644810717246       0.220426983047920     
  -1.23448190639442      -0.170571796617083       -1.09785703477403     
   2.09744823317765      -8.655246894073801E-002 -0.866515916139299     
 -0.554615588474064       0.277354481212505       0.362269276020068     
  0.348227798734908       0.301825564952332       0.463279535480636     
  0.717241268664522       0.318408247723555      -0.396633498220277     
 -0.401662894158775       0.354324917071658       0.939163200711492     
  0.155439404705358       0.620772276480870       6.985010774311674E-002
  0.534186987602346       0.272219842872389       0.578455006478283     
 -0.112505368385460      -0.280054009443663        1.43416932965542     
 -0.364826307710321      -0.125776874232900       0.787423147289142     
 -0.122123886455386       0.485392890152646      -0.117577835449283     
 -0.135094447367376       0.169286768865573      -0.782248501594459     
  -1.26645794300051      -0.958932047315989       0.559119999016300     
  -1.01239499299089      -0.602824075722024      -0.615182703372276     
  0.854332520385068       0.368640076765435      -0.660301607298575     
  0.424651278742602       0.909616537442118      -0.446529571906027     
  -1.06618666234550       0.422532122970513       0.496750394455170     
  3.900263902564672E-002  0.153223774892960      -0.269023516058573     
  -1.11122611486278       -2.12022321665698      -0.422574813263219     
  0.219441344542368       0.895345255544517       0.469485164806994     
  0.551348755015108      -0.806981464161103       0.331442734622748     
 -0.131672101335507      -0.383197687681482      -0.137072935193692     
  -1.20595370113825      -0.320944570249862       0.707724996120350     
   1.45855273544327      -0.447271641898423       0.322814086420165     
  -1.06922263855891        3.42707736443074      -0.954293339628312     
 -0.818982579361875       0.666343933818119       0.823425588075835     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.6715824037553       -20.5756204490439       -6.07282304347925     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3051748667822       -5.18383445557532       -5.11868745190843     
**************************************************
     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
--------------------------------------------------
  3.757287199014457E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17975814561418       0.246368486715054      -7.371527196979667E-002
  2.944957519998430E-002   7.93230939490364       3.632043624004797E-002
 -2.363430095123302E-002 -2.440639756490835E-002   7.92261639711062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.83380761340066       0.449094486395789        3.78367846993787     
  0.641797009525800       0.182482766763825        3.64712632838342     
   5.02471676243633        4.32436195460532        3.61030938352954     
   4.48629643007382        7.80987950238541        7.67313686329585     
  0.703408822270878        4.30849790820978        3.71747073997686     
  0.175892053110912        7.70467616047853        7.72876865447365     
   4.50898112654488        3.92170965875638        7.60638242671487     
  0.547166520672889        3.61100904545625        7.59418407692836     
   6.71495776810499        2.10195654293914        5.67106600878100     
   2.66960971516591        2.03504369600632        5.56299146408897     
   6.67673430598781        6.11529414882950        5.66362113974698     
   2.52296173778856        6.14126059642605        5.63141517885055     
   6.87426461454638        2.27223565341583        1.72153400289271     
   2.55113544921108        2.11805503945473        1.65627930694888     
   6.82951099411789        6.17711868074420        1.69835931845555     
   2.68734446419398        6.12545728573440        1.71040875747603     
   6.95286143271684        2.01354777928259        3.84263536325507     
   6.21923196588991        7.92753060962439        5.96063213896102     
   4.95308444214688        2.55975544031330        5.09598540097529     
   2.27828024841408        2.40291472081806        3.66436697193374     
   3.20119226773976       0.176146173682931        5.52918923725290     
  0.435710647766760        1.52073752302731        6.04369550506504     
   6.39245912005521        6.42092156024502        3.79945216229984     
   7.20811558276457        4.28978367831264        5.38923676157144     
   4.55587302628124        5.57191349480907        5.94356652376401     
   2.79148623829653        5.81007809257968        3.65925902728878     
   2.27628787509874        4.01227293715495        5.93711267647933     
  0.611018549397797        6.41669431195574        5.24841335553661     
   6.50939676839401        2.30159890852376        7.64432151677299     
   6.57934946311059        8.06770844956369        1.39828331499781     
   4.95686949322024        2.52443954148930        2.05846080454058     
   2.96708899585616        1.86666497548970        7.69952500695293     
   3.09740084753315       0.194034299336887        1.92189439623867     
  0.640245100258541        1.73310561576141        1.42244991782812     
   6.98052624696776        5.90225246997025        7.54645965796021     
   7.13073207653360        4.31169515032348        1.86437878038802     
   4.70438660501470        5.62947241788919        1.29614631019242     
   2.35031838934000        6.47432285954558        7.81045421179474     
   2.27402598505973        3.99476435150952        1.45281014125757     
  0.727941243045078        6.40456736873236        2.00409726960829     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.788796341112     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.986667368081467E-002  3.830054262923236E-002  -1.12382110265896     
  0.386457333269309       0.569725526819899      -2.357539493815992E-002
 -0.844087803404708       0.165277904263990       4.732476201713702E-002
  8.683249270006248E-002 -4.056948169359094E-002  0.595189210551738     
  0.780448863219249      -0.187760002931569      -2.313277797920696E-002
  0.705859059825943       0.350485932272849      -0.305487045233184     
  0.137103575440141      -0.210644458994327       2.641961292088026E-002
 -0.547576121008453       0.457103739640856      -0.150178860180825     
  0.491511986419917       0.685700236423369       0.733644725968632     
 -0.375036631639040        1.14927538889864       0.942396515265862     
 -9.940604893667056E-002 -0.406501830100003       0.440193774709523     
   1.27793951831761      -0.920966671992061       0.348463790508712     
  -1.31565660782872      -0.178476513779852      -0.141780357303205     
   1.36349409827333      -0.555827014343421       0.785816470074421     
 -0.610116562504639       6.237546332970072E-002 -0.505672568690190     
 -0.148775085476029      -0.440932761027619       0.509536402519471     
   1.30230826898898       -1.01673545754599       -2.19936125053751     
  0.116969943771366       0.691749358744375       0.143979428650781     
  -1.46364413251198      -0.553968646981539        1.57089641161911     
 -3.450073683939967E-002  -1.01664243740811       0.440211141211953     
 -0.556875304064671       0.725466799784872      -0.757119949613791     
  0.296896460686741       0.143734632501192      -1.816668217777529E-002
  3.150455774128297E-002 -7.715432485438781E-002  -1.52323450341368     
  7.540331177256172E-002  0.171113148762041      -0.145747247209999     
 -0.338282567782153       0.646253826954588      -9.153975478517212E-003
  0.425067106995787      -0.106135366648536      -0.218576257603113     
 -0.382893806402735       -1.14192380068949       0.162825952186211     
  0.490751746229562      -0.111195978533527       0.664961682426723     
 -0.136773900716363       0.578425798014833      -0.648442658050389     
 -0.290498472723248      -0.461147626813974       0.592149114064931     
 -0.184073156088801      -0.279020482817548      -0.305677446978215     
  0.271061743884535       0.452981310323858       -1.10173392310400     
  2.500566974298080E-002  0.272229971953991       0.622680195903557     
  -1.18219465102901      -0.222283879531054       0.100503694448237     
  0.721992739095373      -0.161019454417566       0.566517886634002     
  0.519374455507708       7.558067425523163E-002  0.711683998030713     
 -0.675667533180709       0.903002569860715       0.592188210475884     
  1.441947409717454E-002 -0.213758981208743       -1.36424467802494     
  3.787804671686743E-002  0.333285476391902      -0.370358898933900     
 -0.444026719369966      -0.181405940003179       0.337899947503959     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.6705303538372       -23.8400536468401       -22.2943253600504     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.7023353711763       -2.93628264764125        2.71911481471562     
**************************************************
     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
--------------------------------------------------
  3.826885819702635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16054590791839       0.236008168091785       3.297689686883768E-002
  2.895288090885782E-002   7.93588358174392       0.207945630723367     
 -2.294854735258449E-002 -2.369824144115188E-002   7.69274022200160     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.60242201823193       0.365054938366956        3.62870248673034     
  0.778199904481707       0.219082935611334        3.51870617626440     
   4.84477443925190        4.38537494899742        3.87759779411257     
   4.39900074600221        7.87013953808144        7.65558827149678     
  0.722258595931218        4.26235996252258        3.82399709022105     
  0.366105966772360        7.79289127567870        7.52793346922764     
   4.37564081156899        3.96228479754706        7.67601549909286     
  0.264012112339935        3.76868792684089        7.64708781241245     
   6.50951271351133        2.22929721726493        5.64382940372102     
   2.38625478255589        2.06688290187827        5.63530952978618     
   6.64839403963475        6.27728909461066        5.83575038398181     
   2.45003623045846        6.09938579867871        5.71419918451957     
   6.62417905201410        2.07315981434805        1.71008835927230     
   2.48921909430632        2.04970993622675        1.72356282234277     
   6.50443142769958        6.19682405034264        1.98367505914523     
   2.60532021806120        6.04489713489164        1.88158440507137     
   6.89764855742374        1.65021527310798        3.59096390569856     
   6.37210284444914       0.219563619768931        5.92025637251195     
   4.56678737150037        2.41011590771287        5.30103112325330     
   2.17684529335381        2.16102643013555        3.74847572642388     
   2.58923197770841       9.737545202178255E-002   5.40499232098009     
  0.373661186606137        1.79491056226399        5.74445152034489     
   6.02056690488825        6.57792056640604        3.92698915297779     
   6.91892818036473        4.40060542247694        5.28263945826003     
   4.64249293976062        5.82726176550577        6.27298996746186     
   2.72669452475499        5.93803450763988        3.78022101560345     
   2.32338977110649        3.98774770754655        6.13186177617210     
  0.432807481512471        6.21567653121431        5.19637382673997     
   6.36050782608315        2.71446113685396        7.55394910832126     
   6.28384721212486        8.02574410018149        1.49276709959235     
   4.57749639873022        2.42691376249348        2.06121187660569     
   2.79518511399238        1.80431395130671        7.59680256355059     
   2.80335094437332       0.162898439234761        2.07486895270036     
  0.298576459882496        1.72499395495169        1.39604491368072     
   7.36282814373898        5.99737017432555        7.52025830846023     
   6.77832906419549        4.36091214011175        2.24236185536273     
   4.70532070440597        5.74313416902871        1.54306194277806     
   2.23112732391532        6.32470424093100        7.59764366426264     
   2.22991986860819        3.92437535067600        1.70674817035403     
  0.450339586349808        6.31108566200932        2.26201112696766     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.616320078982     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.544537690685434E-002   1.53191797952899       0.399634577413665     
  -1.21534831629459      -0.708616320646078       0.570484291526863     
 -3.388822367839099E-002 -0.598995166578400      -0.580766485974171     
  0.120269458421598      -7.005163918998038E-002  0.120081435650580     
 -0.847045466536053      -8.318405514805896E-002 -0.705506450850237     
 -0.119301302466301       0.536424743357389       0.696167341786847     
 -0.809401334718552      -0.523306949174634       0.115341210868693     
  0.980164248838357       2.808469313134639E-002 -0.144513718803456     
   1.05574892908198      -0.273860227837283       -1.16112784311505     
  0.947965388346514      -3.126833504660537E-002  0.789477120078131     
 -7.771578483666122E-002 -0.706751959574904       -2.11388301709659     
  0.453357271893461      -0.863098490309774       0.314564365790581     
  -1.58852322950470       0.487946159794929        1.18592199375193     
  0.521116003133013       0.421080757207305        1.53244607504725     
   1.94729689684368       0.379496009925997      -0.568979913581016     
 -0.963640223851424      -3.913763462572745E-002 -0.643484069910924     
  -1.05826045411263       0.749735757462928       0.399634946201037     
 -0.568930326191815       -1.05829872466751       0.626477278281518     
   1.12227206911147      -2.021141446467141E-002  0.235992231448650     
  9.481983916058620E-002  0.954398664662523      -0.509141530837972     
  0.678324072881130       0.866659251431353      -0.102120111384053     
  -1.24512719385335       0.260627393906067       0.851510004029997     
  0.375177751778940       -1.06977000554042       0.510967935315230     
 -0.410211132840890      -0.127898739639681       0.409068212098184     
  0.780254408911697       0.633348696741742      -0.786332894581422     
  0.829322107308576      -0.966438149978708        1.08541015556766     
 -0.522752633405931       0.137252543456386       -1.05721205526482     
 -0.571377635061899       0.487220616380643       0.717353962147221     
  1.623857830465556E-002 -0.323352774751558      -0.233043750804350     
 -0.477900585530366      -1.016961022655634E-002 -0.146847659984943     
  0.849061326605794      -0.191408794818520       5.813426484901098E-002
 -3.838170517679430E-002 -0.150559293366541       -1.29253551896878     
  0.161856908955038      -7.266574667053929E-002  -1.15598229457928     
   1.18882652648704      -0.192149174953587      -0.287594089710825     
  -1.00111500622526      -9.534301379425976E-002  0.636247636218908     
  0.786012095881858      -0.273984982333085       0.309020767833024     
  -1.11632124326424       0.667017398804107       7.469924011139316E-002
  0.438837120244866      -3.986022473053191E-002  0.982128479453025     
 -0.292471816383111       0.752600262422785      -0.641689705682536     
 -0.324024429407167      -0.413936941024125      -0.528857753761982     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.00505402166128        24.2423815350891        34.5473226279920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.67504949767485       -19.2744292694528       -1.01011180348985     
**************************************************
     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
--------------------------------------------------
  3.826885819702635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15800664570179       0.234527345731584       4.215788206982687E-002
  2.896742566127972E-002   7.93441491463435       0.201209565663435     
 -2.294268352833863E-002 -2.369218605469669E-002   7.69077456918963     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.60737812694581       0.360077577318454        3.63687843584940     
  0.779622096373516       0.215738814702449        3.53445496679755     
   4.83202313947656        4.38815544121948        3.88676931629579     
   4.40009917365806        7.87762661173483        7.64953429810568     
  0.717536800887939        4.26803625320038        3.82211544069087     
  0.376297793184818        7.79089978065512        7.51534771243639     
   4.36435803067842        3.96573335984520        7.68176141055538     
  0.250638131724165        3.78959030904159        7.65700719872300     
   6.50424716549739        2.21762449248560        5.63315546470126     
   2.37871462695826        2.06594268397553        5.63803634329357     
   6.63343198163949        6.28568310841218        5.82341994007413     
   2.45324648471833        6.10115801657138        5.71383261206939     
   6.60830375087295        2.07579190027170        1.71894736392926     
   2.46645310060573        2.03891164523957        1.70857557798574     
   6.52309312016653        6.19998685456368        1.98237015797693     
   2.56918955668480        6.04693045395927        1.88492393594751     
   6.94353187263687        1.63941014359214        3.64738563964901     
   6.36648666283276       0.180904296512353        5.90663454289344     
   4.57386716296694        2.39253716299909        5.29553068179391     
   2.18218210309206        2.13740797437369        3.76128963611879     
   2.57642380555010       0.111745224085612        5.42424595008507     
  0.389886046194551        1.79179372539215        5.73093502064022     
   6.00015530148306        6.51739980995622        3.94555694250752     
   6.89294414579448        4.39516422506960        5.26024648474012     
   4.64013123801551        5.84092085365137        6.22934006850257     
   2.73800747979244        5.94398007435439        3.79062163319867     
   2.31050018141220        3.99438368812265        6.10549035568664     
  0.399625916198195        6.21130056163885        5.25113746138444     
   6.33258329128073        2.66478762883094        7.57321902625019     
   6.28984951700122        7.99543373774959        1.52241073756192     
   4.59395184079873        2.45604944697017        2.01568004193896     
   2.76835521020757        1.80129230318447        7.60129448622305     
   2.80681922812294       0.151340694708932        2.06162532044903     
  0.281259269715491        1.72626628811245        1.38963072505933     
   7.37773822789138        6.03863691930339        7.54105458476738     
   6.77280862419074        4.34561409254789        2.27712594763648     
   4.70544590075871        5.74323279817495        1.55891262856997     
   2.18583346199858        6.28258231374258        7.61247999845077     
   2.19188542706276        3.92498496001919        1.69795928664283     
  0.440202846321696        6.30481715726825        2.24820631374447     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.700593467736     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.649339201542971E-002   1.34847297344423       0.237939943042015     
  -1.11246304521846      -0.703729892100239       0.500879857860617     
 -6.983504551836026E-002 -0.658562644849793      -0.703122950673035     
  0.115416793457825      -0.140192476544668       0.282948395414858     
 -0.903825910902162      -0.267768841091083      -0.541562672236759     
 -0.103464205981462       0.790292384243134       0.693694810575963     
 -0.753762544787354      -0.435652649667300       0.105211559086912     
  0.909714404959668      -4.557910923579427E-002 -0.245265827612671     
   1.29939431813181      -0.214969735386606      -0.953785314051890     
  0.950416424926491       9.414432224887596E-002  0.812880066165809     
  0.147318707651117       -1.26595284748555       -1.72440432023932     
  0.345861758409778      -0.897850290052427       0.504835725934724     
  -1.37909961912448       0.457688164174098        1.36632109226602     
  0.474528725623017       0.514095193521331        1.87140413883557     
   1.66403563410947      -0.182841061809470      -0.385992408525844     
 -0.701854612270735      -0.107678451826324      -0.624981201214584     
  -1.53959389523156       0.827225467115124      -1.596212709895940E-002
 -0.717914274182872      -0.519603796462473       0.727250116648763     
  0.957847334632474      -0.109503505273968       0.248819124014040     
  0.162553108420445        1.07409176553284      -0.869949935653983     
  0.755038610156690       0.475239212664646      -4.135229353386456E-002
  -1.48816613502559       0.275672174783456       0.984411881292122     
  0.380330448072215      -0.397062945770128       0.260195186933269     
 -0.279563953670097      -0.139993275385161       0.741417037052274     
  0.743035704392479       0.571620243805512      -0.349912757932479     
  0.584476212813072      -0.873733354096137       0.942226223991190     
 -0.415006448079888       0.107713647940445      -0.930782678159537     
 -0.377938810159017       0.548165129280016       0.186303468692938     
  9.602503240209098E-002 -9.417489941656536E-002 -0.669264678906423     
 -0.679014260390634       0.496904748933492      -0.210574855623830     
  0.712898740742528      -0.445298037820084       0.357339830628825     
  0.118621917426974      -0.136493876826904       -1.53353660167693     
  0.199476469501777       4.601720583510376E-002  -1.06009051203920     
   1.23098195267766      -0.207069622815265      -0.206628636442995     
  -1.42409175681504      -0.559597986935539       0.406535048051538     
  0.910171982328571      -0.126098549012394       5.042324384244563E-002
  -1.06677347311528       0.635330599348872      -0.126040577179206     
  0.767857993355299       4.923985980037257E-002  0.670687995895775     
 -0.198096365280981       0.610661952444098      -0.566588071024708     
 -0.277322373106008      -0.394368661168922      -0.240777151306930     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.8679097603046        25.5448357110857        33.6928520444758     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.61804972932181       -19.1331590835636       -2.26633965086717     
**************************************************
     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
--------------------------------------------------
  3.826885819702635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15420085740292       0.232558011277560       5.117430578821081E-002
  2.898853682380928E-002   7.93488415090721       0.194693794225082     
 -2.293787187599396E-002 -2.368721721300179E-002   7.68916162214977     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61114479795268       0.356346567825990        3.64672673925784     
  0.778608166873090       0.211196567680133        3.55172767937689     
   4.81887272555459        4.39087070982693        3.89515239180248     
   4.40085707634884        7.88656130420454        7.64446053384377     
  0.710085541155933        4.27546888114761        3.81881882200166     
  0.386360269324005        7.79263674388985        7.50401029043849     
   4.34956395677959        3.96910677381202        7.68779952295054     
  0.238496664111596        3.81217300761227        7.66743482455352     
   6.50347526714408        2.20584151575290        5.61713277314916     
   2.37364448704194        2.06795409580839        5.64604622407723     
   6.61570234691153        6.28939264339083        5.80470876430741     
   2.45879967033419        6.10057652183831        5.71531083678152     
   6.58624736521648        2.08056195227718        1.73550539275892     
   2.44512062268195        2.03039116106883        1.70101054688582     
   6.54883923011967        6.20148607341584        1.97773763148125     
   2.53137625850883        6.05032488857128        1.88632779732946     
   6.96990494940100        1.64074935246777        3.70092400810716     
   6.37997748820275        8.07556139973657        6.09766165461946     
   4.58792500505988        2.37075854061457        5.29432140426826     
   2.18932063741443        2.12845292361744        3.75480565655214     
   2.57575573459430       0.126670427390147        5.44326672892646     
  0.397377020124651        1.79251602558303        5.73247582901838     
   5.98375396169941        6.45178871067189        3.96967787022945     
   6.86142036712198        4.38308671256491        5.24566544238156     
   4.64283498697925        5.86479835746835        6.18352733604934     
   2.75860670622770        5.94279778744373        3.81281826909172     
   2.29070488114332        4.00498901233244        6.06507459211517     
  0.368203228812992        6.22074044207964        5.30906539752118     
   6.30752536195216        2.61185568737150        7.59057138615151     
   6.28764356496023        7.97532622423703        1.55089958205009     
   4.62576579734817        2.47681158820736        1.97817790272599     
   2.74695521753959        1.79244192978853        7.58983516700264     
   2.81122772920810       0.138328955589196        2.03509949223525     
  0.276398976515837        1.72500954450875        1.37854105849180     
   7.36631873919276        6.07162402424327        7.56881213662487     
   6.78180425358921        4.32549086663943        2.31367128780095     
   4.68953782836462        5.75399587573803        1.57759173859313     
   2.14497647349331        6.24560778130381        7.63418335307054     
   2.15383504293085        3.93781495621479        1.68031797399938     
  0.422476455936736        6.29525075570192        2.23367891878812     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.877467960650     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -3.049525373871893E-002   1.04177725774747       0.100153277197090     
 -0.952421286375590      -0.574819061474683       0.392147470561701     
 -0.148247198393645      -0.772891111250484      -0.821352577135565     
  0.150620593749591      -0.175310327829001       0.429426182607060     
 -0.931292388748535      -0.446711854991005      -0.370847231799031     
 -0.173650401335626       0.945409200502638       0.707776488874278     
 -0.603118981667451      -0.331778361991977       7.555245196867132E-002
  0.808254350669601      -0.118638065291513      -0.334690404712279     
   1.46223796569391      -0.127774702857998      -0.560271260404495     
  0.919320728466083       0.203913915925094       0.597491478958711     
  0.299491357328785       -1.78392774135823       -1.15468979362973     
  0.246746379947261      -0.859968334817176       0.741450609324386     
 -0.878212251828099       0.459228420234697        1.23244381007522     
  0.398659578403246       0.601814191158179        1.84260009956808     
   1.17309145071496      -0.670727657380895      -0.245366957759036     
 -0.372318008334423      -0.186260856407069      -0.449097020319207     
  -1.75784741213700       0.753322815194627      -0.342096109957544     
 -0.781388903985080       0.118857156901126       0.717844036445746     
  0.747294522853492      -0.144835754018820       0.202712360321334     
  0.162177876379246        1.01779793680252      -0.937062537375116     
  0.720024485762236       0.128140279786814      -6.926157099851092E-002
  -1.60065948300121       0.238606727904333       0.957694663607025     
  0.430785996814579       0.399081810858146      -0.124983547911871     
 -5.793218962167138E-002 -0.147425884305553       0.993644952459046     
  0.621157400922269       0.373344858947355       0.116911414281713     
  0.275115010878380      -0.708592662548688       0.533715778839959     
 -0.268600652130911       5.282341598785548E-002 -0.721189101345207     
 -0.204944611976955       0.514885748750633      -0.334809830839993     
  0.104111304233005       0.145676083160599       -1.03263790432109     
 -0.767038946481583       0.868140561888340      -0.157583641301019     
  0.360614409733252      -0.574792449917318       0.620260395734535     
  0.231571125827509       1.304643426672908E-002  -1.35729720912453     
  0.173933874535245       0.162336851587885      -0.817731022737183     
   1.03666929421486      -0.228722826396352      -3.546269848522088E-002
  -1.69687044166919      -0.919114780250994       0.183898302092058     
  0.926428391495183       8.388999920217960E-002 -0.229540210398398     
 -0.791328901615151       0.472564971237848      -0.279503940385789     
  0.989718729477370       9.899722197536553E-002  0.238475465629317     
 -3.937140943860534E-002  0.363210541989783      -0.453880313595468     
 -0.159395250164660      -0.288472055226466       9.319105601204523E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.0960254393041        24.1618471844908        33.2139447956477     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.82671893760214       -18.6832573165765       -3.63887877931627     
**************************************************
     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
--------------------------------------------------
  3.826885819702635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14965705591939       0.232292825078833       6.285449562625713E-002
  2.901984968082736E-002   7.93807008751103       0.188151546340760     
 -2.294020047003606E-002 -2.368962187866167E-002   7.68994220615658     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61419837524296       0.354785830320884        3.65926423463640     
  0.775255522506034       0.205933125091351        3.57113486359785     
   4.80474051455022        4.39441556605010        3.90555398662190     
   4.40097977986285        7.89850054376439        7.64438026303816     
  0.701603627947690        4.28357002287196        3.81652466787699     
  0.395269351350092        7.79801202505550        7.49607242374058     
   4.33401916644181        3.97477080152853        7.69793638050596     
  0.227774903468580        3.83663733161143        7.68034236056566     
   6.50770317996752        2.19541986129935        5.60248773201809     
   2.37131873837635        2.07153043800581        5.65981206171274     
   6.59589880556073        6.28793142239300        5.78680903448264     
   2.46315938217200        6.09776419449133        5.72063584409990     
   6.55844205593956        2.08787997575584        1.76057975131625     
   2.42654550338635        2.02627170266936        1.70079618928552     
   6.57882317061198        6.20394627880352        1.97383831119481     
   2.49276432880467        6.05479260154372        1.88608617003394     
   6.97359663722580        1.65637638186880        3.74760307531195     
   6.35449658687291        8.04911525107404        6.10405976243556     
   4.60215711186414        2.34877532869743        5.30293321087270     
   2.19461976893170        2.13510637927427        3.73285069465084     
   2.58750087145353       0.142639461031825        5.46050251521484     
  0.395520236822856        1.79965485087649        5.74787357859423     
   5.97176378505765        6.39566573471291        3.99161093798220     
   6.82904262921984        4.36470462112437        5.24694519646846     
   4.64853257973172        5.89418282951623        6.14363117086451     
   2.78591412992471        5.93545458427940        3.84285636013964     
   2.26262524337682        4.02006253303021        6.01840576143512     
  0.341132523330986        6.24180523472327        5.36580421700172     
   6.28757665083369        2.56441094000592        7.60382644019145     
   6.27790200713084        7.97342209058765        1.57871250318553     
   4.66477333313938        2.48525393555736        1.95529215898681     
   2.72996929509369        1.78265145853979        7.56646483570668     
   2.81901021346806       0.127394306330757        2.00080395381575     
  0.285463777449196        1.72203354447119        1.36894844895810     
   7.32746565732531        6.09741410672747        7.60748612943829     
   6.80707894496146        4.30820634971075        2.34872919671041     
   4.66559692853530        5.77396106293970        1.59792250257718     
   2.11523802949407        6.21115760247113        7.66574037448284     
   2.11534617927662        3.95574917364923        1.65632735780440     
  0.402330293343332        6.28186193844342        2.22453664720784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.062400264876     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.767314568338571E-002  0.696262074191374       2.332730205434053E-002
 -0.793860370213476      -0.354263897841408       0.267455206083556     
 -0.223508538804190      -0.903452964137857      -0.885932537197805     
  0.239865219091726      -0.213199564770696       0.515478656168716     
 -0.925615154558699      -0.611098346092125      -0.187934498513955     
 -0.345034022618380       0.969789524170522       0.730632159313204     
 -0.407485697789719      -0.211024501519203       1.108945973223072E-002
  0.667369385867131      -0.210204700921580      -0.435652883122002     
   1.46232773772163      -1.909964667660130E-003 -1.967401232762872E-002
  0.836274531478045       0.324922501776479       0.169324352151589     
  0.336812857173140       -1.98558474909169      -0.439113287807260     
  0.179587970251731      -0.770053188313417       0.968959070353417     
 -5.703756692669149E-002  0.451896799680166       0.811670870850956     
  0.284844897792588       0.615581534693479        1.47524711775780     
  0.526298795963750      -0.884798422639080      -0.169091009870465     
  1.838386238687368E-002 -0.242078984949435      -0.140005283301281     
  -1.70057627156555       0.539493344589202      -0.602236269831042     
 -0.733533545135641       0.589618097415078       0.588135631919272     
  0.567621683586392      -0.118070913765908       0.100632312747237     
  0.116565388800528       0.818875913900743      -0.710400322529141     
  0.575485982565620      -0.127658406005221      -0.155931948372207     
  -1.58216569153533       0.136379012312182       0.790361807692065     
  0.521081297507342        1.10794024615768      -0.575488267987827     
  0.176925996678532      -0.104452197883288        1.12262760341979     
  0.312755245229293       8.707399540691095E-002  0.554038929526058     
 -5.367494897984539E-002 -0.497501147154760      -6.292726601510758E-002
 -0.103485119534315      -9.284524641205481E-002 -0.463973988840092     
  7.955805707428373E-002  0.431735275890054      -0.780655491406398     
  7.717283078964093E-002  0.358203774488489       -1.19804433193284     
 -0.728064227415520       0.958758863686063       4.253024831356234E-003
 -0.186138745011899      -0.540968571651309       0.825937414805604     
  0.304215891322026       0.232007316181140      -0.791614394526824     
  6.969609429579882E-002  0.256852203299681      -0.496214742824792     
  0.648707842256829      -0.256772146461622       0.165532680333934     
  -1.71029399479981       -1.12470375488909      -2.103500622554301E-003
  0.818231616241936       0.264269027891247      -0.488468771649005     
 -0.484664749491656       0.204673520068855      -0.397059168988830     
   1.05252289314234       0.172914116352327      -0.272664573078501     
  0.177365590467050       0.107022141422943      -0.294797787076551     
  6.552769548040892E-002 -9.062358460615902E-002  0.399551009126747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1196484448082        18.4968469648146        32.1080261871261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.00000000968786       -17.7360475565928       -5.23354867883287     
**************************************************
     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
--------------------------------------------------
  3.826885819702635E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14534032118022       0.233688906458145       7.244084774523978E-002
  2.906287157646141E-002   7.94397288805301       0.181075788153895     
 -2.294944289122974E-002 -2.369916623567897E-002   7.69304042166366     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.61795590960989       0.353729140056136        3.67214720264250     
  0.770033980069430       0.199426696919256        3.59239476065263     
   4.79042142210851        4.39729912935612        3.91432145565128     
   4.40103908176489        7.91381562887997        7.64598151522219     
  0.692173633697807        4.29160880697031        3.81447732722570     
  0.402850609813145        7.80942401930349        7.49131218863251     
   4.31731211372429        3.98229560291087        7.70980019511521     
  0.218869136232106        3.86167035996176        7.69361608746611     
   6.51602440954833        2.18651858428852        5.58844380237677     
   2.37223926202616        2.07773347264533        5.67679207452173     
   6.57421130619081        6.28044080919913        5.76721926743894     
   2.46620325748462        6.09257501579081        5.73209229181423     
   6.52980974040480        2.09861152886610        1.78667223696513     
   2.40964753047723        2.02579813800792        1.70550771530333     
   6.60852904909579        6.20518795587224        1.96959271887226     
   2.45320058579253        6.05972621922472        1.88579138367333     
   6.95925505900380        1.68449136346981        3.77864208950285     
   6.32097099625517        8.03910784617522        6.12005799049009     
   4.61635398225378        2.32891865319343        5.31693153087526     
   2.19632218243838        2.15255511756556        3.69746779158007     
   2.60617245684838       0.153026448376095        5.47263876715787     
  0.383409111449127        1.80797079969507        5.77253554919848     
   5.96795340535493        6.36191740146861        4.00123702060125     
   6.79892397386085        4.34138212533794        5.26364250023425     
   4.65169626757290        5.92573969824626        6.10913089789990     
   2.81091638605165        5.92423804795589        3.86900156166073     
   2.22919178833976        4.03523892060351        5.96478485888115     
  0.322193395024396        6.27485317887276        5.41333699563863     
   6.26955587110100        2.52756594725485        7.60319110919423     
   6.26169142625113        7.99612966371673        1.60714135327443     
   4.70128379240307        2.48974244986702        1.94299535350027     
   2.71645438655354        1.77818417444629        7.53168796109286     
   2.82559137900585       0.118188692652618        1.95985997860995     
  0.302232547791099        1.72071235141509        1.36225076410296     
   7.26553934995654        6.11658047809918        7.64690345714510     
   6.84545025579497        4.29620220851707        2.37658395540397     
   4.63694298706535        5.80265735200433        1.60969772666144     
   2.09899893599013        6.18173597695073        7.69358071839355     
   2.08028802646260        3.97716765128862        1.62750443289885     
  0.380741838336964        6.26813006728302        2.22151234825999     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.160163501809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.133978626307295       0.441219134652049      -2.956628626728369E-002
 -0.698934902462281      -5.037930522984677E-002  0.135097275434125     
 -0.244964816250329       -1.01918935365578      -0.896988395570533     
  0.381494543114402      -0.240107022482308       0.577548160195173     
 -0.874489487123299      -0.773609611600523      -2.265180930353864E-002
 -0.605580371547820       0.903303705861035       0.765752327997445     
 -0.170431937664277      -0.127598496837753      -6.538918561883363E-002
  0.461146980054094      -0.349201079210649      -0.556259687800069     
   1.27651573615840       0.149387702041728       0.625830083763434     
  0.681936325124234       0.381365462659833      -0.466139632945507     
  0.345292902597421       -1.71531445487595       0.352090340080493     
  0.148384895519656      -0.642794132442213        1.00129647931687     
  0.922858899557414       0.394090226832906       0.214046338591297     
  0.175735754291674       0.574223524011875       0.895506923354551     
 -0.226693216614100      -0.668141077352420      -0.159303154840496     
  0.457128580501217      -0.253377148090336       0.130066155957326     
  -1.40703709297873       0.214225873521493      -0.854032964608397     
 -0.551652032169055       0.638654124689525       0.321449061912586     
  0.307685484932767      -2.344543593789520E-002 -7.048007344696376E-002
  4.322382075478466E-002  0.548937519950272      -0.238715143268386     
  0.364394343629473      -0.284313718893208      -0.277445063987320     
  -1.33803101838024      -5.381302261659722E-003  0.535655172926943     
  0.607847437273826        1.48499407124971      -0.977111250114294     
  0.366076232873396       0.119046411996639        1.09875666519142     
 -1.095501074701425E-002 -0.226913148628315       0.864369419120547     
 -0.364271416464010      -0.274631353666255      -0.529444220955719     
  5.339113157553010E-002 -0.204343148964782      -0.156613005332122     
  0.271975621093327       0.287478513639517       -1.06909686134386     
  5.712114986558079E-002  0.540702935172293       -1.03939317982058     
 -0.576935715329512       0.593938886039155       0.208455393892387     
 -0.910752262843640      -0.353973769493164       0.982167837351989     
  0.352622432812128       0.449063844519310       5.891670479470971E-002
 -8.596751398971281E-002  0.343959321670295      -0.144163557671601     
  0.266429268110852      -0.292849153369970       0.312515983219785     
  -1.46817233273372       -1.18594184655560      -0.189476995878482     
  0.584628572644768       0.436581262251822      -0.703940841921397     
 -0.190267288989083      -0.123524188430088      -0.451046520370898     
  0.960993910372246       0.261893083819274      -0.732822865552891     
  0.401716868837727      -0.123319556613034      -9.678427675137376E-002
  0.376870450706030       0.153846261807656       0.620953635944288     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9164145895932        8.53566104469150        32.0077989899841     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.10797737123712       -16.0971993411722       -6.10150284489894     
**************************************************
     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
--------------------------------------------------
  3.874164693610657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06050294368051       0.243098024289387       9.211747361787301E-002
  3.038719179026703E-002   8.08465130321152      -8.817462893700387E-002
 -2.304858485584231E-002 -2.380154701734457E-002   7.72627448070539     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.23102122226162       0.461678027649795        4.19301577181140     
  0.228209966459465       0.455859907222542        4.07020499735788     
   4.40113413752938        4.53508781581968        4.00153206711876     
   4.02702803260876       0.174152134238747       0.267614444812463     
  0.307994237303518        4.55925164197802        4.07346359079766     
   8.03630157074227       0.315676256847435       0.308830659967183     
   3.68884145593528        4.41445759349728       0.145029277741947     
  2.573927979861475E-002   4.04107415333887       0.220636137293950     
   6.01922575165217        2.53794707962133        6.11257810684139     
   2.13582616885935        2.30883384241085        6.07212270871623     
   6.13546749185670        6.36461478935734        6.03316566510091     
   2.12422869806377        6.50280480499198        5.88540741924416     
   6.11712933708246        2.55141965152607        2.27389563979127     
   2.03127023385304        2.34685205910626        2.26352674464563     
   6.17525832574487        6.60576623699624        2.02543121725486     
   2.20717139389577        6.42646850878177        2.12923358703470     
   6.12206317963492        1.91465136329907        4.20470111699444     
   6.06382941185644        8.22405602315544        6.39661392581250     
   4.05839944648506        2.75007599823741        5.77399393861582     
   1.38804493006185        2.49002977040665        4.16437782703949     
   2.45684864941284       0.310369524686773        5.89094894184703     
  0.124250068684753        1.95082618251757        6.42080014232166     
   5.72178975611949        6.71679017198043        4.27661642129485     
   6.48581820972210        4.42701514646169        5.69878640460655     
   4.29038892697120        6.23158767352122        6.46780230963911     
   2.37678649377024        6.14773839807719        4.03109503174644     
   1.78942656268522        4.44802152862739        6.23877966993853     
  4.597649867175752E-002   6.47520432231314        5.58162262076617     
   5.81085737057147        2.90779778168034       0.186694944987555     
   5.79588585590434       0.288399334967405        1.82177649190240     
   3.98215987328392        2.68656690390254        2.53777300510027     
   2.43479732895525        2.27325530331074       0.297464044765880     
   2.35784181330152       0.350962919337725        2.42097433217948     
  3.254470754279723E-002   1.93245447767277        1.94487523784504     
   6.64831922203220        6.15133691689033       7.526382645109783E-002
   6.49249630325937        4.65552144013220        2.32829264188678     
   4.18891433131057        6.03848754316394        1.84809280148926     
   2.03461662064650        6.70968230704181       0.166097389905935     
   1.71519916299622        4.43447142169045        1.82776078999858     
  0.187379390251673        6.77610646333815        2.24823648910674     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.892288962445     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.515118515645584E-002  0.240944762697428      -0.261530264394196     
 -0.790551922332683      -0.737499459774364       0.346111160699233     
  5.813261310484597E-003  0.462967511182563       0.165853859333990     
 -0.345271942259602       0.487917973849060      -0.169553650619519     
 -0.498633707272951       0.777924218640236      -0.120410687709575     
 -0.188725362768212      -0.109534414924896      -0.263321444479953     
  0.840314165309971      -0.731028188777696       0.303830957494778     
 -0.748733281285127      -0.118239256403282      -0.565860309269786     
  0.454262965600854      -0.920078987849536      -0.200079156961031     
  -1.31756886295986       0.412426763134195       0.157483803898437     
   1.18991469613022       0.851123685719347       0.764948234095926     
 -0.301422574124493       -1.16873759608097        1.35668192565902     
 -0.471433129381760      -0.301260795894033      -0.910493425588871     
  0.247427193876329      -1.694936707914403E-002 -0.875968437073860     
  0.527724099303732       -2.36189258236062       0.630144444186067     
 -0.905281718452769       0.317034021790763      -0.667862442405986     
  0.628843776622004       0.452156386589949       0.199613502814166     
 -0.827240948266515       0.917152490935541       0.173061137013237     
 -0.335958540716721      -0.230118892643215      -0.369500684343800     
   1.56367191233624      -3.398533029289588E-002 -0.241524448784654     
  0.191615935531208      -0.128182834567195      -0.699728730381607     
 -6.451300106264098E-002 -8.727563066021096E-002 -8.388533434353290E-002
 -0.317142946413687      -0.324477919272304       -1.91289179697044     
 -0.319482167614740        1.06797753674887      -0.753360621519401     
  1.570404010756749E-003 -0.439657455772995      -0.618284347870347     
  0.524673820605769      -0.319101083498438      -3.852916005485379E-002
  0.299833170698929       0.224462661512778      -0.117049053744350     
 -0.272443788179135       0.534809429697020      -0.422955463018964     
  5.264953536259617E-002 -0.226630022974364       0.741921291857344     
  4.344411642541361E-003  0.576558290553507       0.270418748757205     
  0.275600854618596       0.152305590988272       0.330418519286460     
  9.977634194125447E-002 -0.435580729699198      -0.120279785780751     
  0.517437755480589      -0.176679328877321       0.464636196898598     
  0.211686106918241       0.138782391912158      -0.262136876963167     
  0.244178296626526       0.275425524125744        1.10502363180263     
  8.938026621955969E-002  0.154860482654521        1.15426825697460     
 -0.273302520065258       0.695749077451210       0.404511983656573     
  9.990816661421448E-002  0.156823153045946      -0.253857490698655     
  0.495932255634530      -8.771080038714406E-002  0.768797563103407     
 -0.590259952648105       3.506625976719822E-002  0.559388874220937     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.7933053873972       -11.6607342814466        25.6128436165732     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3621620552219        5.82624090674851      -0.389390645792079     
**************************************************
     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
--------------------------------------------------
  3.874164693610657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05274858219302       0.258195961509441       9.044181128054227E-002
  3.044662049775016E-002   8.09411327154687      -9.630857515993119E-002
 -2.305044111082671E-002 -2.380346391334919E-002   7.72689672869156     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.21592405800105       0.480380075856812        4.19627002897915     
  0.239479945465190       0.456121203634808        4.08427928018055     
   4.39596929968585        4.56843633181819        4.00122908375318     
   4.01809899084191       0.181791852300128       0.269021668167879     
  0.307321352810450        4.57224822164863        4.06672170874515     
   8.02465162580047       0.323625182717146       0.322795147598425     
   3.68589127926813        4.42354052997824       0.142797420787655     
  2.007210801978357E-002   4.04513693649564       0.214114717266721     
   6.00306663246598        2.55139851739334        6.09040234581830     
   2.12527578542303        2.31710056759384        6.08814428141747     
   6.13541399597847        6.37738542640712        6.02087287489103     
   2.10677196763854        6.49280648717944        5.91095165646943     
   6.11342317885535        2.57468098345917        2.30594954987472     
   2.02245221003243        2.33559110507575        2.24601213509060     
   6.15151779525412        6.62282847452545        2.02722763769707     
   2.21476959145200        6.43065302488074        2.13590741191676     
   6.11895158551158        1.94882796972096        4.17718208108811     
   6.06635888041243        8.21857860006549        6.38963372353858     
   4.08390851590252        2.76436097461533        5.81152316990279     
   1.38083772755813        2.47177560083410        4.12632651600923     
   2.42779799538256       0.306718792832581        5.92759332814237     
  8.232458705934478E-002   1.98874201534954        6.41720769127473     
   5.78022151196768        6.69461682235845        4.28466821933610     
   6.45020221887573        4.45276372376451        5.71904316997044     
   4.25595565315550        6.26793673376870        6.45494387319719     
   2.38921145914855        6.15621333658852        4.02498834435422     
   1.74979529966247        4.44354251036476        6.24323472232907     
  4.755572678681538E-002   6.49955848639869        5.59085131255731     
   5.83874032458444        2.93407324222281       0.230550487180288     
   5.75801955984271       0.319564057945122        1.86009829687868     
   4.01255376153009        2.69895879735072        2.50592798600552     
   2.44528451132805        2.23818495182487       0.278543160908666     
   2.37327075054597       0.304217760069526        2.44265609621887     
  5.293745421193729E-002   1.91175784089613        1.91692014311862     
   6.64925636712314        6.18573552742874       6.444293090480610E-002
   6.48402353943746        4.69491316645345        2.35854876934189     
   4.17084457125034        6.01138801256616        1.83779606797584     
   2.02805976650749        6.73425298823698       0.166462293989033     
   1.71697917685047        4.42542531000942        1.83101125534737     
  0.190816018604894        6.78112724985793        2.24876158388004     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.789653596024     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.220327126218108       4.387154915241070E-002 -0.163471743802780     
 -0.874476506270014      -0.870662109412174       0.352254976640767     
  6.020301042572868E-002  0.291554000228582       0.179366123889080     
 -0.226818085787782       0.530645865652435      -0.206283782718530     
 -0.581959745489194       0.714950202854778      -3.180915114140679E-002
 -0.302223511461075       3.530707965321414E-002 -0.445995864310875     
  0.970463358105921      -0.894150911981052       0.240113203744075     
  -1.00734008840426      -0.169324700903309      -0.501350401935011     
  0.781467447821904      -0.737320602372560       0.735430083588280     
  -1.29900304832137       0.266858543250962      -0.133986035807042     
   1.04182580685915       0.787966441763543        1.32714336189770     
 -0.176542491024262      -0.930689400525100       0.980309829234193     
 -0.409142303688602      -0.291022379452255       -1.53849629970468     
  0.431546580511302       6.851921483356388E-002 -0.865529886438805     
  0.676557112150006       -2.09637626877569       0.542361285104185     
  -1.10673876986633       0.193897686047390      -0.847063964310644     
  0.547667601671296       0.284320509335201       0.540208819376325     
 -0.934394194803781        1.20286768369306       0.105384779278977     
 -0.345651180063070      -0.216141711205884      -0.625883557198164     
   1.67212291770505       0.175359407295461       0.145233679992051     
  0.195427317446312       2.943397580862429E-002 -0.971607436714178     
 -0.276639344646298      -0.295614443510469      -0.154612907015619     
 -0.848793917134720       0.137392561238043       -2.56301036499331     
 -9.226853166476402E-002   1.11249990339903      -0.927751413899177     
  0.198888947022167      -0.591131978627745      -0.662265475706563     
  0.436011925483264      -0.346041822457105       0.312830161527787     
  0.499879662191018       0.142569004909325      -0.165098036506737     
 -8.889941744390996E-002  0.371433369854144      -0.497816641228088     
 -6.399148703386245E-002 -0.297627537156447       0.224334270250819     
  4.758332612970585E-002  6.388104742441326E-002  0.291699546271548     
  1.357908189299202E-002  0.114859199156382       0.527945177756428     
  3.430367284300164E-002 -0.262498644157319       0.136948018697593     
  0.595002645263719       9.700940493072834E-002  0.442251891335340     
 -5.224128935851182E-002  0.190952812881059      -8.015662851737730E-002
  0.170641353093179       0.194947515909570        1.47184315381056     
  0.157754889026929       2.962355620570281E-002   1.03821483830802     
 -0.212674314530357       0.855129648675837       0.549736635326368     
  9.745682040494597E-002 -6.449787903842066E-002 -6.856316929133759E-002
  0.513372536245590       7.980939976071681E-002  0.717985541929627     
 -0.453340122888371       2.588530296289051E-002  0.590503251329117     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.3732375056475       -12.0276846973245        23.4836841068979     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1989191105710        6.01032325182464       0.167280584793092     
**************************************************
     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
--------------------------------------------------
  3.874164693610657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04391987790663       0.272823673473035       9.038396187535805E-002
  3.049843349524848E-002   8.10310277003234      -0.102472182927174     
 -2.305613746932660E-002 -2.380934636321455E-002   7.72880624416135     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20054588246351       0.499404896550579        4.20154088375415     
  0.248146954228818       0.454659717533251        4.09942176405542     
   4.39002240650093        4.60193101368476        4.00316788977432     
   4.00855487969406       0.190452284251531       0.270925742842175     
  0.306476174984631        4.58502674773337        4.06140786289400     
   8.01184565627090       0.331530367489674       0.339255024820387     
   3.68473167987095        4.43095292092448       0.142011130606261     
  1.489486960090168E-002   4.04860997939905       0.208314899780241     
   5.99094053477262        2.56305305399857        6.07181679771753     
   2.10990685951039        2.32893526558682        6.10516687851570     
   6.14124579433009        6.39105873798959        6.01986349121583     
   2.08745218133902        6.47766704780634        5.94316603233097     
   6.10596209546960        2.59578968190509        2.33202793078164     
   2.01546217924054        2.32581458648041        2.22475784144209     
   6.13026521342805        6.63037568131806        2.03434625426191     
   2.21687962535052        6.43362640114755        2.14157488848568     
   6.12133919996047        1.98740324811342        4.16017503644554     
   6.05668068035835        8.22539808103487        6.39107718528425     
   4.10052320921407        2.77630433518245        5.84093190459503     
   1.39145233659737        2.45209864225425        4.09340578718632     
   2.39820586261566       0.306809435836927        5.95164033455170     
  3.370693370584028E-002   2.02512547496041        6.41270914126463     
   5.82522061253154        6.67124976192765        4.26210384705366     
   6.40851499538011        4.49358559868707        5.73252403601800     
   4.21946669849437        6.29865617012260        6.44112102129412     
   2.41296258286110        6.15860964817536        4.02486252363524     
   1.72272573672619        4.43377237153031        6.24584708697362     
  5.205043833651039E-002   6.52821182541222        5.59772408458384     
   5.86386620377996        2.95861610084871       0.284166459725232     
   5.72207008736981       0.357014094165831        1.89928798630405     
   4.04621859528827        2.71252611883590        2.48400282951485     
   2.45936648577211        2.19984570926236       0.261348055337450     
   2.39861180983631       0.261368916415521        2.47434289141167     
  6.812392731613467E-002   1.89018656046752        1.88943374673547     
   6.65238875892740        6.22075901399065       7.136731148448687E-002
   6.47842154231613        4.73160443137697        2.40230254625286     
   4.14680183981000        5.99919702348135        1.83886756068665     
   2.02063726895340        6.75707814276946       0.167312057125786     
   1.72457411846713        4.42198576186049        1.84413515619610     
  0.187598069837505        6.78216599573748        2.25436406164093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.773392393159     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.368193100468394      -9.197348474245812E-002 -0.136539774163987     
 -0.907550350424438      -0.905505364231819       0.317070195584635     
  9.365169836253753E-002  0.151781898593890       0.209268981845299     
 -6.426911163074710E-002  0.529614517159561      -0.178004696840002     
 -0.595451209696376       0.597661433879631      -3.138272654597196E-002
 -0.445885851767685       0.177543092697934      -0.560982340183379     
   1.12482935976325       -1.00221561858174       0.249445253548764     
  -1.21147915187792      -0.248906291021607      -0.329250521477885     
   1.11283323119152      -0.512643634083017        1.40846994625078     
  -1.14932395245831       2.137876016404760E-002 -0.495936389567705     
  0.668853251905913       0.955336107602513        1.24101247923798     
  4.888190164898389E-002 -0.590639693303278       0.486073976491885     
 -0.369207981871306      -0.302572176912268       -2.12616832796649     
  0.619325990385138       0.118709056312486      -0.732219858152734     
  0.699905891923757       -1.54505266280757       0.581042784315585     
  -1.20610033829865       7.571112104075355E-002 -0.845725029880448     
  0.506287106040320       0.105196948803220       0.858768442429195     
 -0.957768171113365        1.30986485092265       6.389954921309497E-003
 -0.313351856753733      -0.197109756114562      -0.777032282859687     
   1.57791944909934       0.406698169659831       0.413624736847963     
  0.135135475208828       0.204366594284579       -1.11332145329489     
 -0.410643476277893      -0.437705211911952      -0.253449700747823     
  -1.05812777991450       0.468111276256658       -2.31589524036435     
  0.114178165476257       0.880431510437335      -0.895151000034131     
  0.461992470017663      -0.715112930132487      -0.656277188652773     
  0.208845257340343      -0.348749142748370       0.593291336108672     
  0.590442980499414       3.349146817086375E-002 -0.135529995775804     
 -1.738803252712023E-002  0.177758635396462      -0.486884009373669     
 -0.202830975183555      -0.252788795830735      -0.174301251244066     
  0.124525741237767      -0.543512918388429       0.252026890747945     
 -0.238577907703744       0.102589795173563       0.642780224944804     
 -8.516064801530776E-002 -2.728852076106816E-002  0.473281237094529     
  0.542625922962045       0.348569146039809       0.321526063926382     
 -0.218727401840719       0.261245803832178       8.194616757845531E-002
  5.704783461162785E-002  0.123905626846072        1.51228611356053     
  0.234060240963418      -0.163784151296618       0.794515203505565     
 -0.126791553535603       0.877157806567629       0.507234816638472     
  5.323711695752534E-002 -0.263978213955317       0.125236964747138     
  0.445620871581075       0.164539484630728       0.552237736369987     
 -0.193923061726196       3.637673615049937E-002  0.604066279543967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.6731828109389       -13.6074231263797        20.3500573403268     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.56828329493617        7.40422209049717      -0.306127798298031     
**************************************************
     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
--------------------------------------------------
  3.874164693610657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03364382212823       0.286321613752447       8.989179058250057E-002
  3.055112881433053E-002   8.11209508445043      -0.108929171334757     
 -2.306799012516425E-002 -2.382158622726651E-002   7.73277945435631     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18490023614052       0.516710210880116        4.20598797232885     
  0.253232710261797       0.450763689731020        4.11560686077483     
   4.38421894862521        4.63448346914975        4.00648462034000     
   3.99809468417236       0.199694417648972       0.272880676274106     
  0.304899183513941        4.59655852599047        4.05700489698444     
   7.99702683800926       0.339179556960774       0.355405137475454     
   3.68609344480615        4.43657912742758       0.142193714636398     
   8.04241583863322        4.33897126788297       0.292300388516294     
   5.98536557613749        2.57064512090946        6.05968237656267     
   2.08799787605234        2.34150524431243        6.12145913784070     
   6.14914655790255        6.40948659072566        6.02714955971436     
   2.06646722853246        6.45847650254149        5.97721280083566     
   6.09462405927386        2.61490153376509        2.34666138010954     
   2.01274474928595        2.31690217391108        2.19883424584345     
   6.10961884128053        6.62993010938055        2.04438065915878     
   2.21380767901466        6.43792711363562        2.14368037148324     
   6.12951034362189        2.02566166448470        4.15760551232000     
   6.03647359685419        8.24879084640765        6.39392325934739     
   4.10677223138755        2.78416180545809        5.86246595309992     
   1.42467299837769        2.43701337455719        4.06853206051587     
   2.36726641819994       0.313494650414946        5.96138573848604     
   8.01322469727884        2.34436460407104        6.49149580930552     
   5.85351231090128        6.65572451204317        4.20941102041679     
   6.36642849538529        4.54756684288549        5.73477129991638     
   4.17841538317591        6.31746218683815        6.42129168442718     
   2.44036814367485        6.15474063613168        4.03567314782836     
   1.70672506909268        4.42495210240502        6.24599732261336     
  5.900604439530117E-002   6.55852246373619        5.60277083462953     
   5.88254733516299        2.98288384159178       0.337630589433536     
   5.68939140493279       0.391288641586066        1.93756288645918     
   4.07787668939414        2.72865319181436        2.47207262429558     
   2.47042765299425        2.16477742583872       0.252679109245021     
   2.43614978879635       0.225136357027053        2.51109773890197     
  8.014212622542925E-002   1.87007013101333        1.86689387210301     
   6.65685454629682        6.25070422435296       9.484635875548111E-002
   6.47865271209680        4.76221842681170        2.45942365860062     
   4.12286587911391        6.00069589271290        1.85006181727095     
   2.01001137718499        6.77523283079152       0.169197672667426     
   1.74012844604216        4.41961544179030        1.86349215917109     
  0.183460888780935        6.78247002797586        2.26493776946108     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.911740087497     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.475027221929603      -0.163252243501931      -0.111679650399744     
 -0.835551750073398      -0.799481098603702       0.255972034309423     
  7.931556664179953E-002  1.014614326113834E-002  0.284433821236018     
  9.514002698270929E-002  0.463195151292248      -0.130936300194570     
 -0.522959752343474       0.445077545584003      -8.371730542699729E-002
 -0.582537534489659       0.281914816007406      -0.616317639916893     
   1.23172460180139       -1.05049175855402       0.286817798840880     
  -1.27003295425621      -0.329303588590826      -0.100027112692042     
   1.25216508330883      -0.243422449470628        1.74161032854989     
 -0.914982479378268      -0.238353798284127      -0.876844586542485     
  0.232991637026906        1.26516659382525       0.626222470569545     
  0.342462199906806      -0.195288285268518      -3.431201672478473E-002
 -0.320136796745532      -0.386361054988939       -2.41611077145577     
  0.734918876343897       0.158924930692091      -0.448661071509906     
  0.677264168486071      -0.926929674553367       0.731391169715624     
  -1.19505694716771      -7.103441107872964E-002 -0.607774068737861     
  0.489943550516792      -7.241372787159700E-003  0.924216242426913     
 -0.910730721573602        1.19485499788105      -5.377857787993529E-002
 -0.109544326779061      -0.156954432854563      -0.800041580194813     
   1.32368591784536       0.527340838822594       0.520473356375369     
  5.032417424827137E-002  0.330197482455772       -1.09567203952371     
 -0.473938960888674      -0.521702799598441      -0.306616777163022     
  -1.03885618009433       0.750609817777303       -1.31322408839734     
  0.284577961712507       0.393589077875293      -0.687902924813180     
  0.749535238954815      -0.739278398774761      -0.538602377406574     
 -0.120497310194412      -0.291560690371601       0.618450914548796     
  0.568028806425229      -0.133383891877546       2.874565612284711E-004
 -9.311350895090537E-002  2.671668395008854E-003 -0.401818417408956     
 -0.305678236783000      -0.131286433282832      -0.416911030460732     
  0.190096847551597      -0.965639958828507       0.125533071593015     
 -0.430324156901394       0.106982028358269       0.663402428493063     
 -0.225529714758163       0.203632118724828       0.762129306402281     
  0.351657701202790       0.515272229437647       0.108546278258134     
 -0.312192803145744       0.351340033188852       0.229393692393310     
 -0.119453328530357       0.128100948070324        1.21940363735057     
  0.297666491559969      -0.492247635868759       0.414197084856429     
 -0.149239022496333       0.767658720745624       0.291201880854721     
  3.311468698126902E-003 -0.390564547385118       0.318518231948583     
  0.305578146068872       0.250189418085215       0.309694659459816     
  0.221612196811179       6.997308846301660E-002  0.587738150540868     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.3486830463432       -15.5483934898052        14.1928261325901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.60163984526313        9.93186698381625       -1.39519058767225     
**************************************************
     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
--------------------------------------------------
  3.874164693610657E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97352770207888      -2.730824664390974E-002 -3.471477031714070E-002
  2.953161964576543E-002   7.97066697885888       5.680869892734169E-002
 -2.415366585220017E-002 -2.494272932683448E-002   8.09671627361656     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.65745592036201       0.253481438656170        5.34000011559960     
  7.904297076650678E-002  9.035939892384361E-002   4.98503890436416     
   4.00637296478497        4.07503868316044        5.06813051910602     
   3.70373819992621        7.82858390979504        1.28075108687581     
   7.91837607630262        4.21306233883754        5.36967386605587     
   7.70568238737990       3.537021699305549E-002  0.955563959292434     
   3.99510317514190        3.89509031069123       0.871852813712871     
   7.82459775658562        3.94965128158651        1.33243781399968     
   5.84574763950034        1.92885130032199        7.29576270648083     
   1.85781364739587        2.15989709527598        7.41725346609612     
   5.83105689542043        5.91943452121140        7.32138939341862     
   1.86444353607504        6.05846502323722        7.25844206997606     
   5.75901837540359        1.91087439484329        3.33163017928144     
   1.91168755054178        1.99908363189931        3.20168853696393     
   5.84065510065914        5.92081942588604        3.30511599754534     
   1.92874349855517        5.93141442177404        3.21926263053836     
   5.97353311969707        1.44030877132399        5.41146048928833     
   5.62110850893761        7.78007733203351        7.79151613943217     
   3.84719108627511        2.17413110561833        6.98560622902585     
   1.34787448615175        2.49588166127981        5.57433437240217     
   1.80544001209447       0.282975934296883        6.79206341570710     
   7.59082801535593        1.90349169218957        7.80203541331353     
   5.13884282009740        6.16240567745196        5.16527546774227     
   5.91922157886297        4.05950050985018        7.04973664325285     
   3.69376193713914        5.99157302223049        7.79070075868796     
   2.07542272652253        5.73554005074354        5.37250567012665     
   1.52794962377223        4.06063311294002        7.82687728883175     
   7.78870500359579        6.21286157255584        6.84775352805516     
   5.52456474164951        2.19015810697805        1.25085481588411     
   5.73172057576475        7.77528147729045        2.92358288204448     
   3.81590052072088        2.12542451897084        3.64926881617110     
   2.26987520120294        1.84515211784171        1.18092329567109     
   1.92191534790714       0.116698196754228        3.48037228368748     
   7.77887311345379        1.79560472126668        2.96423757354065     
   6.06553572782940        5.56455721749224        1.26631619797187     
   6.02204167386440        3.96679643865505        3.72805726562775     
   3.72737347333585        5.74465712227295        2.82463261468620     
   1.54839863564651        6.36283329210932        1.13408319030461     
   1.71875647764632        3.84956121714553        3.14569137563458     
   7.94344539336149        6.07018723528139        3.68278763086171     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.700196771511     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.68467616405660      -0.830625147534118      -5.004043301354504E-002
  -1.38495781755108       0.303427040186901       0.847175823681619     
 -0.677968438058315       0.325486883086502       0.482253199026368     
   1.26432889122047      -0.220753839725119       0.361079010570274     
 -0.115985151443783      -2.126027370829314E-002 -0.273708765157473     
 -0.728246474706641      -0.715964153828978        1.19017081694904     
 -0.598438619791055       0.546287578236245        1.22318140773851     
 -0.141375028425555      -0.475145627475742       0.447989025318463     
  -1.63906960190327      -0.296813895228631      -5.969783444921692E-002
  -1.23491152416747      -0.144239564251504       -1.32703212715869     
 -0.404384016992894        1.42132800791057      -0.150649942526482     
  -1.18269237102302      -0.104452532750052       0.835595486151812     
   1.04249776073921      -0.301095987164896      -0.567516524522913     
  -1.10567811683332       0.814610169056811      -0.156713943450699     
 -0.321183647228043       0.534820652579613      -0.286802230542892     
  -1.05448643898778      -0.284730641053265       0.194829105132137     
  0.201619584684344       0.286785457733142      -0.503396963553616     
  0.139471362573136       0.812099646006577      -0.126834615909047     
  0.261732077673687       0.402406896624867      -5.662607216116915E-002
  0.792922217012632      -0.700654585130820      -0.444932672539336     
  0.270942599930456      -0.936080850272285       0.860066819566982     
   1.85690023772073       0.387358009728503      -0.151621802327931     
  0.533980650014904       0.220302463988253       0.452513767678917     
 -0.297638347652527      -0.718185979140378      -0.242289360104613     
  0.464596251983073      -0.492015785041220      -0.898981089102062     
  0.595467652303396       4.276925907497771E-002 -0.187469567021625     
  0.592259058670363      -0.409935269822891      -0.416299809827366     
  0.307549312136921       0.107797520472925       0.195050508759161     
 -7.258526901856463E-002  0.262767156507202      -0.200903433716277     
 -0.129072248912909       0.275977496104746      -0.121126380891430     
  0.157849795217970      -0.370736615391496       0.139509416315180     
 -0.213476831864036      -0.284575613416254      -0.121843961954779     
  0.908689916767115      -0.768345129907811       0.119311160195005     
  0.306347281720560      -0.164750499797698      -0.162517018087463     
  0.508355546417150      -0.482908990093799       0.345564608877997     
 -9.732369389106127E-002  0.456991356352365      -0.247655288162968     
 -0.234943762294195      -0.224080529554553      -0.292035779883544     
 -0.433653522662603       0.604890794917447       0.391391691218084     
 -0.273702860963463        1.38531750131650      -0.422719875994554     
  0.453218478826895      -0.243515797513454      -0.622763802044374     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5710673153996       -20.0875874419226       -41.3908826639281     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.11849790717780       -5.17803233271810        1.10195780470770     
**************************************************
     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
--------------------------------------------------
  3.872652094328188E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98230532898744      -3.044691477424886E-002 -3.403970301340331E-002
  2.954032031362593E-002   7.97335965985948       5.725721736274460E-002
 -2.413006602159897E-002 -2.491835852571262E-002   8.08880521226227     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.67624451353554       0.249348284354914        5.33741480349735     
  7.095597361889000E-002  8.970568420757669E-002   4.97457759472236     
   4.01034871757787        4.06965817943912        5.05915004849375     
   3.71314383197778        7.82898902977627        1.28777304196715     
   7.92798684363284        4.21156888502116        5.37286760476231     
   7.70699241589974       2.716128914642751E-002  0.955758645695719     
   4.00199574261475        3.89185094040839       0.881760353064072     
   7.83188311616147        3.93912590602402        1.35580253107617     
   5.83256225347908        1.91893834974104        7.27869021799597     
   1.85990521484418        2.16658243800339        7.39548223468923     
   5.82924969907790        5.91418519307455        7.32048288090278     
   1.86252269609065        6.06018346398320        7.26344457523183     
   5.77699533099212        1.91109186096540        3.33584722456479     
   1.91080002913138        2.01069883511264        3.18700941298967     
   5.85231345440840        5.93613433493484        3.30878635137432     
   1.91469633807173        5.90706908771767        3.22035770509816     
   5.98873661261620        1.41507721322012        5.40398133697296     
   5.62751081151356        7.77985140512255        7.77844138107126     
   3.84398498929133        2.17999943933198        6.98451492300734     
   1.35906217826360        2.46723061743475        5.60130028935098     
   1.77649218786002       0.295385573449739        6.82647332669595     
   7.57509134302229        1.89059410786932        7.83372310588160     
   5.16103676071929        6.13577999379142        5.18737159002075     
   5.91630889630392        4.04225773083069        7.04952059051576     
   3.73299876501992        5.93538565400771        7.73609362124416     
   2.06020845573780        5.72995324797181        5.36843675598153     
   1.50427382364710        4.02644137471724        7.80523065811452     
   7.81807007095501        6.24741558486334        6.86910932190981     
   5.52910972025704        2.19485705241927        1.28817149595722     
   5.75178349780879        7.78527065575350        2.92098908575301     
   3.82630078837684        2.14673688844350        3.69261818540814     
   2.24413318356901        1.87592270102373        1.21366049708140     
   1.93565331779811       8.557227926752496E-002   3.45684614866312     
   7.76806330444499        1.80593661649905        2.97905668924078     
   6.08861752290366        5.59074925055297        1.27035812271302     
   5.98236457956834        3.95509126988973        3.74692475768350     
   3.72798142699040        5.75024597687274        2.85070515946310     
   1.50948927683748        6.38317139449285        1.17880334502347     
   1.74287476096399        3.87286178860811        3.14624586860860     
   7.93868453672487        6.07527404963516        3.68978224224539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.834107264171     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.30692775272551      -0.871838213808862       1.482998536773036E-002
  -1.06402181452248       0.284672581395650       0.942437790570110     
 -0.843202988394943       0.525638254918184       0.778617603629346     
   1.00532627188164      -0.293956483295480       0.287715625917610     
 -7.371396404789690E-002 -1.903869359475362E-002 -8.416932058434735E-002
 -0.660480605395560      -0.784041624317855        1.15222464131832     
 -0.606366939222492       0.499403265165381        1.18624834598467     
 -0.169239904535243      -0.469412167416801       0.174129102595193     
  -1.19965695314627      -0.197599084172587       0.225276654749588     
  -1.25833170836164      -0.423838334775367      -0.660030188582041     
 -0.268744393599147        1.29768182464713      -0.239893191789342     
  -1.10917860473027      -0.120934263846285       0.735406971167611     
  0.782792568780766      -0.237840314097798      -0.520672630604319     
 -0.891396126716805       0.322336792448405       0.114917850140618     
 -0.405471802817898       0.283262022706016      -0.213008384807253     
 -0.857108958647310       0.137119989942309       0.247785237058009     
  0.114607603958130       0.297506906479498      -0.549244102073242     
 -0.123138332029596       0.831675864368309      -9.827777066039713E-002
  0.296519630658182       0.232820979567775      -2.964277845480520E-002
  0.453274762590066      -0.335705339874061       -1.02906387454055     
  0.669815890092474       -1.05373014229643       0.676515913859560     
   1.69305187398684       0.588550993061134      -0.395090681754381     
  0.603861906404339       0.550554328403902       0.305802117700820     
 -0.132837438068905      -0.576071533802919      -0.200292458152383     
 -4.451167472651912E-003 -0.147937951905329      -0.447841885263269     
  0.552618724608773       7.467325835644657E-002 -0.178288541225763     
  0.518439854625935       4.198299009248195E-002 -0.244394921287641     
  5.235248238257829E-002 -0.178115785505065       7.846221795420460E-002
 -0.226740800119800       0.231554312683884      -0.276373012146942     
 -0.265698689923570       0.235280561277114      -3.334829600623190E-002
  8.847912623429038E-002 -0.748370139787759      -0.102467236184925     
  6.538978108280903E-002 -0.449132452579576      -0.476521359339046     
  0.848697484492214      -0.231405294298122       0.244140331335127     
  0.440074227950461      -6.009597239794905E-002 -7.525946112794848E-002
  0.455251297871597      -0.599065278348651       0.384193303111920     
  0.345957017640040       0.610855535756711      -0.398113098763067     
 -0.272218726414016      -0.134076016799965      -0.459853678790439     
  0.116961864260044       0.216306755748782       6.521160192559101E-002
 -0.441407688949312        1.15875690274519      -0.340764415572024     
  0.455521106247214      -0.472649030053516      -0.583312381656001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.1716429929714       -21.4224234009939       -41.4660165720148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.77384376961569       -5.24578543356849        3.10437736776874     
**************************************************
     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
--------------------------------------------------
  3.872652094328188E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98946381515953      -3.318470964640088E-002 -3.376161794215396E-002
  2.955169463094395E-002   7.97554607748373       5.617120965248278E-002
 -2.410259996156220E-002 -2.488999519133503E-002   8.07959812558132     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.69683216479977       0.244375627783121        5.33306710162061     
  6.101120873823120E-002  9.089136312498168E-002   4.96477604945186     
   4.01173931217839        4.06518600844078        5.04972958254448     
   3.72313885796511        7.82818063399356        1.29334308019424     
   7.93576171808248        4.21119670444458        5.37397633422689     
   7.70553883460079       1.844255880582829E-002  0.958151507910385     
   4.00724155542744        3.88907219445392       0.893058361413665     
   7.83633518148306        3.92753500683860        1.37775791437421     
   5.81316251996135        1.90880140081536        7.25956348629238     
   1.85896386376033        2.17006460518591        7.37069873158757     
   5.82518849435624        5.91568121215601        7.31764980301596     
   1.85346266773036        6.06153733973957        7.26931222434411     
   5.79578860184433        1.90874530567149        3.33764392393833     
   1.90787857686170        2.02405506677212        3.17030415836913     
   5.86017955426850        5.95360871360669        3.30918027059035     
   1.89532090886308        5.88277633452220        3.21969359627075     
   6.00750291761165        1.39390835585145        5.38719356124436     
   5.63219238017217        7.79242802995367        7.76411307775698     
   3.84875895666647        2.18538323632352        6.97698421714415     
   1.37739882478126        2.43351214271183        5.61674721841413     
   1.75892935883515       0.296872968441348        6.87065667505058     
   7.58170929644179        1.88940520489581        7.85480951773602     
   5.19215431892846        6.11737538601674        5.21282168964881     
   5.90823771202083        4.02250643558313        7.04317288018904     
   3.77325249267719        5.87602121840725        7.67298867415665     
   2.05328599606857        5.72051294152566        5.36045614808825     
   1.48922253902087        3.98770877972383        7.78034657294766     
   7.84399727575159        6.27726888858289        6.88681406613319     
   5.53081913472135        2.20068243758208        1.31851482626086     
   5.76487067994356        7.80182440635053        2.91627036691029     
   3.83686985791566        2.15981780837531        3.73440782485188     
   2.22565484162232        1.89501940481443        1.23237775578057     
   1.95759903209616       5.812430621606058E-002   3.44018613180182     
   7.76387366811382        1.81745533187504        2.99179078484405     
   6.11410466709633        5.61021193855277        1.27660597855148     
   5.94650434834213        3.95289900344532        3.75800357219707     
   3.73792588578324        5.74963371177842        2.87072612139100     
   1.46931515326701        6.40675811793990        1.22295553109513     
   1.76150438120055        3.90777791619229        3.14195867765875     
   7.93040205911286        6.07028472063880        3.68486340827328     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.853779449186     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.969264446520612      -0.903004365459442       2.928782611300205E-002
 -0.705844585057790       0.226058074436250        1.01549677377015     
 -0.977050383620783       0.758071744534662        1.08307354192821     
  0.735919105136491      -0.305586228882334       0.288044291430565     
 -4.994201748955801E-002 -7.289890986175947E-002  8.008799486502238E-002
 -0.588697524717477      -0.692914875156856        1.05269537765046     
 -0.616450884252030       0.474006549837711        1.12109907451492     
 -0.189807816714119      -0.479806192756981      -0.113619096959923     
 -0.435042771307904      -5.552778965495862E-002  0.508357688071907     
  -1.17178177386217      -0.806820497597493       5.940752986726310E-002
 -0.139738764203447        1.03209934581121      -0.359860864309189     
 -0.873210005953079      -0.140461254643800       0.573302503983652     
  0.477093013951866      -0.124873398917061      -0.447750724930413     
 -0.650047165846435      -4.829463376700044E-002  0.410673098338159     
 -0.499300138390185       3.541695933696894E-002 -0.128868605653866     
 -0.465956642601875       0.663520107217100       0.305611476579052     
  4.680596489675327E-002  0.308737719447374      -0.568007093499343     
 -0.339865199907892       0.739531776024388      -8.728274039575636E-002
  0.154260062676459       7.903530263706440E-002  3.670391453536424E-003
  9.909695649859550E-002 -7.744405757428191E-003  -1.67884813201728     
  0.934862218479037       -1.14476974587158       0.459316282191899     
   1.23731141632450       0.671894566601188      -0.607408124619964     
  0.667788448166397       0.821452098168264       0.113982591522950     
  4.735336515702752E-002 -0.358077831555354      -0.138213394774089     
 -0.451104142917107       0.148069368077611      -2.655185482065735E-002
  0.411971419532645       0.114191287658325      -0.152015746896312     
  0.421357883964869       0.643720422488677      -8.332942810485942E-002
 -0.206078806066772      -0.406007409433527      -3.556148918517352E-002
 -0.286833414289095       0.186097890575846      -0.280574228961356     
 -0.342457291469239       0.134202040053239       3.968666948989596E-002
  2.677005586018538E-002  -1.06283789518255      -0.366956423473060     
  0.307763291883943      -0.521178865238403      -0.703294689809606     
  0.706414160646661       0.105330549621174       0.370095642038614     
  0.532583394434835       9.109725223902479E-003 -1.708830171740288E-002
  0.367932155089591      -0.619452428904466       0.339663962775325     
  0.781622442064625       0.658226481721375      -0.554842065641472     
 -0.431401201109617      -2.933719624640381E-002 -0.574960805309200     
  0.592049320557875      -0.200776088738094      -0.204513103870553     
 -0.577494804931015       0.735112371689981      -0.297590717556440     
  0.474361505055394      -0.555196450157731      -0.459726053625967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.4812481361340       -22.0082639283967       -40.0259877850946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.16302241133321       -4.46598250639799        4.69557118065147     
**************************************************
     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
--------------------------------------------------
  3.872652094328188E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99638065668938      -3.541749832017041E-002 -3.272444964792501E-002
  2.956545765515425E-002   7.97767944887354       5.421485850401986E-002
 -2.407228998858793E-002 -2.485869503771031E-002   8.06943771130111     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.71868302201966       0.239138049451787        5.32812359426060     
  4.940949125403372E-002  9.256326601559704E-002   4.95640834452483     
   4.01026175193648        4.06133167456459        5.04225756842090     
   3.73361157188137        7.82741444217802        1.29802441342366     
   7.94316028700012        4.21106617793763        5.37426293441002     
   7.70343419242596       8.325921859070985E-003  0.963026686631871     
   4.01105779342883        3.88684526259703       0.906747001046840     
   7.84040027793502        3.91626028565831        1.39909761327947     
   5.79524081817218        1.89852096702579        7.24057543490192     
   1.85463020819856        2.16909793644478        7.34495566468144     
   5.82075043318150        5.92252375259570        7.31514988227788     
   1.83868611577207        6.06267758679290        7.27598744142312     
   5.81622963650932        1.90554292262678        3.33897652956235     
   1.90179583234363        2.03920463089982        3.15426220197690     
   5.86513098547568        5.97212246993391        3.30693719344695     
   1.87398014185183        5.86185921654281        3.22071243674750     
   6.02962293366462        1.37323311899566        5.35875596239558     
   5.63468801486234        7.81701365015808        7.74640391779278     
   3.86027992101876        2.18880112792916        6.96194222273968     
   1.40077851639889        2.39764640112349        5.61449335523186     
   1.75595672650496       0.284257148562483        6.92184313528761     
   7.60303768303639        1.90098003696412        7.86752288108981     
   5.23624939843791        6.11072585644626        5.23693591150986     
   5.90101026910312        4.00127494135499        7.03159563770728     
   3.80660742536292        5.81583552613719        7.60854543134383     
   2.05648800791710        5.71187847433214        5.35279690230207     
   1.48009230506062        3.95656261030974        7.75828965207188     
   7.86564084696922        6.30059018400186        6.90486035112836     
   5.52495715649746        2.20914328234108        1.35065038740614     
   5.77082214631777        7.82613229513283        2.91349509741710     
   3.84972933131255        2.15992536654627        3.77148013016381     
   2.21627048644800        1.90505984630646        1.22886596789028     
   1.99213262751113       3.697462022672163E-002   3.43034453863128     
   7.76248539349324        1.82815407543936        3.00526806210644     
   6.14338828590404        5.62303269726197        1.28979983265436     
   5.92386049828993        3.95998346617577        3.75651228307566     
   3.75312168777426        5.75067734046229        2.88137135922430     
   1.43931047823808        6.43160022678345        1.26126719153763     
   1.77265858985645        3.95281874269602        3.13148348667529     
   7.92066106267287        6.05571904188655        3.67041128972640     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.812199020489     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.676722069611816      -0.927267338463804       7.897496060419249E-004
 -0.331215762268890       0.126362697052357        1.04311172163443     
 -0.985123137250352       0.983470601502670        1.30751415869629     
  0.442492083776557      -0.236704467708269       0.334138258454408     
 -6.696731008296394E-002 -0.137284493060043       0.214075776468132     
 -0.503900669264820      -0.478719574160652       0.893436557488273     
 -0.653092200930453       0.459191115824611        1.02111280188474     
 -0.224679235996345      -0.478288978702050      -0.378099049319503     
  0.301958284986834       0.147428489157919       0.684750784531753     
  -1.00222694033511       -1.15788835010714       0.739115771379385     
 -5.991535977974543E-003  0.695117151202667      -0.507877996994884     
 -0.543978680336889      -0.154898026830082       0.422539655128720     
  0.119931353628008       1.392448006520396E-002 -0.367059825931837     
 -0.364345570431130      -0.338740174952790       0.613910846322393     
 -0.584995853985402      -0.186631454558444      -3.168016230192544E-002
  7.404901662173054E-003   1.35361939991522       0.336427035450105     
  1.009563316060229E-002  0.355755567532720      -0.530162520590985     
 -0.485712972551251       0.563566398499644      -5.711907344836952E-002
 -9.223252597214746E-002 -2.507591239642727E-002  3.287231802423135E-002
 -0.207948650739870       0.221967527544843       -2.20728978810246     
   1.05285721872572       -1.13560780365706       0.218281855202725     
  0.760918145184673       0.580429955195864      -0.719076637969420     
  0.670764147401695       0.948453817131291      -0.122688434915746     
  0.214403263276158      -0.150927620881380      -6.936668688417694E-002
 -0.757456909870866       0.391666347892149       0.331539378547682     
  0.191345232093162       0.129947857701156      -0.156127078396344     
  0.336728183069797        1.19106979357639      -1.419289649580393E-002
 -0.460318441186594      -0.555910046806775      -0.154402118557924     
 -0.219312375639531       0.107366938565777      -0.254688751407139     
 -0.348181904229284      -4.440417750725052E-002  6.747472534635790E-002
 -1.979672751038966E-002  -1.19399181343537      -0.592839915924675     
  0.480641177474848      -0.517991435184507      -0.665275626849728     
  0.457128164557642       0.239764269925235       0.477927788040386     
  0.627979397820229       3.842743366029384E-002 -5.203556567860819E-003
  0.235254210554582      -0.532723172800744       0.223685322875233     
   1.07028587619253       0.606210884956605      -0.629108920391540     
 -0.589612628637167       3.454270055500513E-002 -0.617744851982292     
  0.911006491991313      -0.562199606981455      -0.391578744866170     
 -0.656096488484174       0.106777030044825      -0.276877642772187     
  0.534374543922014      -0.489168000442991      -0.258325850307130     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.3497610857057       -23.0493476812217       -39.1162741972076     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.99448260306875       -3.41484892769880        6.26754669979096     
**************************************************
     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
--------------------------------------------------
  3.872652094328188E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93634855006519       0.165354957301257      -4.036240394352272E-002
  2.979389936889024E-002   7.91195106311041      -0.105076327222046     
 -2.369899354593548E-002 -2.447320356877108E-002   7.94430244616906     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79152166681666        7.78875270812087        5.50390211863202     
   7.72461598199871       0.214878806312439        5.78114571878378     
   4.07511638128686        3.94972945401394        5.74166663507452     
   3.86221740393762        7.69967586277589        1.40052444279677     
   7.90486849485264        4.09814602554475        5.22237173642715     
   7.71206120313014        7.76311700329033        1.61865386738089     
   3.71647903567730        3.66062294862264        1.79118459620937     
   7.79024707974757        3.80139192312072        1.64136698173723     
   5.76144535851341        2.02165806224028        7.71127073139300     
   1.96573724518424        1.76721807794067        7.71824168996526     
   5.89163604178990        5.89304890739156        7.56806886507890     
   1.92997799161475        5.78867342024494        7.61385384450680     
   5.72605485402545        1.99786144357374        3.72664482538570     
   1.73210689980436        1.67897722927140        3.76355276052980     
   5.79095020122368        5.93982585981830        3.61299965894272     
   1.84987587190635        5.78948406879878        3.63334670306171     
   5.89915680376056        1.61560476924856        5.61506207444958     
   5.51178582299745        7.89523864225643        7.72831862360965     
   3.89585143553256        2.16728521361821        7.63788706682803     
   1.54365141604618        1.94739445516252        5.84220446338901     
   2.28391546561192        7.62513496557651        7.24772739525670     
   7.89953473205577        1.67410255652862       8.365376350451031E-002
   5.38789702980688        6.12218419808688        5.56950472526784     
   6.19757057593175        3.81137123013591        7.33978695282398     
   4.02898490155246        5.54115653746482       1.124712612440401E-002
   2.26149755906045        5.47032696110815        5.63256348583080     
   1.75804995255763        3.83845027768537       0.198572537424248     
   7.71136408944191        6.24451341840718        7.23174563005286     
   5.57492510221553        2.16376985591558        1.75002309959896     
   5.67383300719669        7.98135579391719        3.24849589949315     
   3.74168896178854        2.26481325171275        3.94384969947911     
   2.15846672436094        1.55443652773990        1.70572259503299     
   1.96134661766545        7.75845587987153        4.01146977889403     
   7.85451290277613        2.08367099159315        3.35990810009929     
   6.47276279507266        5.84722218749031        1.69949194304174     
   5.89441020736151        3.89632354336513        3.92137840023440     
   3.90749929999081        5.67482081051257        3.26703098333257     
   1.44490857086429        6.01191574734737        1.73641156044008     
   1.54182391264933        3.68260005046200        3.31348814190603     
   7.78008244461989        6.18491073839618        4.04353115579025     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.949918593673     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.763540962819181       0.662435768404060      -0.135190189089243     
  0.576718160601857      -0.836906871526105       0.284391585947665     
 -0.263818464810977      -0.235813672129198       6.949846232338239E-003
  0.200082242945770      -3.919987026021594E-002  0.972016563774464     
  0.266105662551687      -0.208649425825367        1.77230213298614     
 -9.492912953406296E-002   1.20068257418208       0.162700110526216     
 -0.843144998503530       0.483917169425803       5.571842061567833E-002
  0.176892009358244       8.361887192983229E-002  -1.33560667545935     
   1.48325320062665       -1.65743827510107      -5.463579763942398E-002
  -1.58659074992040       0.788348482138197       0.349174954788907     
 -0.158144451675052      -0.395967664389530       0.273238809718344     
 -0.745725808371935       -1.67376470922850       0.402928776096844     
  1.919061953299762E-002  -1.05714829071712       -1.15117901187464     
   1.81522366885807        2.21815111212168      -0.681822057902127     
  0.456597299721184       0.382752647725839      -0.180796627952213     
  0.336440274581216      -0.296440369742435       7.404603914979200E-003
 -0.113834901495337       0.448592394192475       0.389469094801165     
  0.330758258476615       0.185191512887419       0.167412104513878     
 -0.716076033885081       0.203897490976748      -0.914164587932722     
 -0.179873779207706       0.315573362790578      -0.820857478996792     
 -0.309238221479884        1.07191904258094       0.804186095080179     
 -0.695618025215936      -0.284250612235138      -0.479454904285197     
  0.278406980396941      -0.559731478157105      -0.242001872647001     
 -0.102175184284839       0.989616744430349      -0.407496933465302     
 -4.848112948185099E-002  7.495584861533486E-002  0.262878290010491     
 -0.342874055929270      -0.367368482054859      -0.356063809351388     
  1.296753024916111E-002  1.753281995289074E-003 -0.739585552850354     
  0.871359184652059       0.145309035089554      -0.277526091677786     
  0.267863920870554       0.408212491716266       9.682961766124006E-002
 -0.258116735879489       0.566730079828376       0.126791765829462     
  1.370229969139103E-002 -0.779141992669661       0.363363827829169     
  0.459318557749534      -0.671291649520152       0.214201553377598     
 -0.274454456320876      -4.465440310796122E-002 -0.355736233592395     
  -1.85653104697850       -1.59274161589206       0.941971670493516     
  -1.40706952194211      -0.834947473495133      -0.163442036523485     
  0.460350273809734      -0.269129014885150       0.307548039803834     
  0.175166810364299       0.413839847789265      -0.306664688990878     
   1.07550580050550       0.325909228959830      -0.566460708597663     
  0.746260852171076        1.15542413679628       0.968745120429454     
 -0.819392298977062      -0.305344008805105       0.183861707740747     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1718136722851        11.4191260871575       0.352043701728275     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.2807423158084        4.35358927649342        8.92674458356251     
**************************************************
     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
--------------------------------------------------
  3.872652094328188E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94359628908699       0.166143896262977      -3.235683928894331E-002
  2.975962593847973E-002   7.90195660915737      -0.106075119456314     
 -2.371126863617262E-002 -2.448587966751403E-002   7.94841726350152     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79465650788597        7.79539741205308        5.50526489901123     
   7.72819405407351       0.216546814960315        5.80223566513929     
   4.07813178275096        3.94083629909966        5.74037215470217     
   3.87325207814509        7.67677806551604        1.41332582333423     
   7.91565209762940        4.10965383064775        5.22688759543422     
   7.71172732577916        7.74269781389181        1.61964258771004     
   3.70348254122843        3.66906384183704        1.80081791041649     
   7.79539020046763        3.80226608542561        1.67048466391092     
   5.76526506641030        2.01389668684136        7.70676309190863     
   1.98038269525122        1.77603691224500        7.72857091089978     
   5.91319437429577        5.86285570881968        7.57296617609029     
   1.94470650223174        5.78156918013032        7.60692778599732     
   5.74250756914844        1.98963627743101        3.72696678795301     
   1.74416885388523        1.68702409025313        3.74353521813453     
   5.81117693192994        5.93387321700168        3.63479370840338     
   1.87200402353659        5.75211302179443        3.64359674862553     
   5.92563699913875        1.62637473827199        5.59852564282033     
   5.51018913364339        7.89362409407092        7.76725956904117     
   3.85158387414872        2.17367822402831        7.60841681223287     
   1.50530251962664        1.95234318308425        5.87107015127341     
   2.30718507955586        7.61947254829843        7.25362677719826     
   7.90187224925502        1.67978143783157       0.108778229212355     
   5.39186760577075        6.09720038222948        5.64191169031167     
   6.21485910026730        3.78121373075314        7.34631148066612     
   4.04704509963035        5.56762464123690      -1.362508663548767E-003
   2.24938003909945        5.43072723848851        5.64735695839745     
   1.75621331039544        3.84396390666549       0.198091488873550     
   7.69777333236975        6.24991696651573        7.26239841462384     
   5.55533057545524        2.18784369491629        1.72931684736018     
   5.66115835513006        7.95037904677397        3.22730012461715     
   3.75736781070372        2.25469080328520        3.95307019550112     
   2.21425874861994        1.53936718309471        1.71296537164816     
   1.93073380726116        7.74336530280226        4.03064407701993     
   7.89820099798780        2.09876055215737        3.37095306455513     
   6.43462472875443        5.84061792390985        1.65682255726121     
   5.88459089627765        3.90377336482013        3.94898987662381     
   3.90546779593420        5.66352248285398        3.29645933384665     
   1.46260952539488        6.00959032534120        1.74496985564525     
   1.49829791852596        3.71901203561116        3.35402442432700     
   7.84155740418152        6.13809486881368        4.03083350727859     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.883054146179     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.749167037586648       0.507141771861688      -8.462641947496345E-002
  0.824451960241175      -0.759014888648229       0.237297548111835     
 -0.162936949521738      -0.211235750229579       0.112523100175059     
  0.252435631171452      -0.131217783160757       0.897953988031058     
  0.189229643408380      -0.540723165500538        2.12428831475258     
 -8.408615876719966E-002   1.08323220270266       0.135342149503005     
 -0.590686288109906       0.428985627063681      -9.768696533245230E-002
 -8.352096729919567E-002  0.179253439441935       -1.68573674796389     
   1.12383906666571       -1.68946167712295       0.118453594103297     
  -1.98966426118281       0.673079888221024       0.280183283824043     
 -0.633003626392117      -0.147930397486830       0.481589314664733     
 -0.712041357725713       -1.59666018437443       0.555186465366672     
 -9.148215647065848E-002 -0.795015411212819       -1.37166082072300     
   1.94701814253586        1.84776100416470      -0.226030210311834     
  0.182183600884287       0.239448455209307      -0.315881577657873     
  0.248915300975235       0.231737707239898      -3.344150624133562E-002
 -0.186975276677976       0.249226650768535       0.632033276783401     
  0.465921260907698       0.379256977762919      -9.334299140950449E-002
  5.622058633420729E-002  0.199968897519565      -0.911075482987723     
 -2.390924870552149E-002  0.235250259453096      -0.925930898581262     
 -0.474242852433392        1.09753188955643       0.734034271583302     
 -0.420343082405904      -0.392894434336049      -0.389166843609683     
  0.373962723657924      -0.331700033238521      -0.165734568735549     
 -0.148250558417931        1.18712127226484      -0.419379246650377     
 -0.196038830989365      -0.288045585897773       0.409301615475197     
 -0.350811177235414      -0.186163546559661      -0.537540021024298     
  7.987844600905351E-003 -0.124516060435634      -0.551173331622316     
   1.27466300425577       0.216919185032388      -0.457987205232896     
  0.387563155860892       0.351245083518446       0.394300400002479     
 -3.074440231264751E-002  0.480089673762702       0.373526616822419     
 -0.354022520066955      -0.745378163276083       0.344646195060378     
  0.169735750238047      -0.346372927555203       0.171448183780947     
 -7.854643996190455E-002  3.203460445204367E-002 -0.313891328874681     
  -2.31438076344335       -1.73266507610015       0.732836979288431     
  -1.00347816304852      -0.885210091310756      -0.417042873975852     
  0.543235824249397      -0.191718696709692       8.732673589830865E-002
 -0.358687103135144       0.362968866425424      -0.216875994431367     
   1.08181096147867       0.242789135713438      -0.442857641598873     
   1.30454486085983       0.850905350118332       0.680616956544371     
 -0.892361977433268       1.691926187770890E-002  0.147056880093387     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.0975054748565        11.3252863374444        3.60695856736484     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -20.9197644511762        4.21843136059538        4.73826026618976     
**************************************************
     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
--------------------------------------------------
  3.951010891600550E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95081559354346       0.165603417485823      -2.407164690498897E-002
  2.972889555933669E-002   7.89269110289996      -0.107352150998613     
 -2.372373269993824E-002 -2.449875091325606E-002   7.95259542794849     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.79852795736971        7.80401177568239        5.50594720495255     
   7.73188982940144       0.215139066585923        5.82484628851504     
   4.08067733609320        3.93112746198993        5.73998280019239     
   3.88535527023107        7.65439179757115        1.42749344569749     
   7.92692931527971        4.11988291870844        5.23375367840616     
   7.71086476050515        7.72365688963693        1.62058083415601     
   3.68999942766712        3.67823416931564        1.80925182221299     
   7.80009294745301        3.80201215664251        1.69588635316618     
   5.77381524887236        1.99739763560351        7.70240103179779     
   1.98664284230414        1.78656775651626        7.74012342384157     
   5.93155100685320        5.82998819120677        7.57898655795418     
   1.95506312215052        5.76696587670631        7.60145485626026     
   5.75838215006433        1.97578056428198        3.72240937834170     
   1.76621672711106        1.70174587849788        3.72226955009340     
   5.83472345303858        5.92692969844478        3.65487972043436     
   1.89486878991013        5.71746352312282        3.65409576798140     
   5.95110007234122        1.63962242412566        5.59318100256009     
   5.51415288700143        7.89186436121104        7.80697240688804     
   3.80835289576817        2.17992769386953        7.56596953639653     
   1.46614333772544        1.96392805867406        5.88937513671845     
   2.32366955919165        7.62557922583626        7.27057967840933     
   7.89853182206700        1.68249686553651       0.131181040610977     
   5.40057751319962        6.06561913809747        5.70814844437866     
   6.23039487468873        3.77038859584142        7.34829751969647     
   4.06699541662932        5.59432312323449      -7.569230827137273E-003
   2.23345763321615        5.38621556128915        5.65990211982701     
   1.75501204389507        3.84631849273306       0.189880784829917     
   7.70292314091562        6.25777472972299        7.28588330305974     
   5.54034716670820        2.21421796536129        1.71438963567846     
   5.64512634526642        7.91509974084146        3.21045373916664     
   3.76366455620242        2.23375675064993        3.96859654784378     
   2.27086307738728        1.51884082108518        1.71845406662139     
   1.90071681161544        7.72967313971772        4.04300991521942     
   7.91014976604844        2.09385676316962        3.39332764287701     
   6.38201138875894        5.82444237396878        1.61471199375909     
   5.88528895308769        3.91831957247205        3.97529478489380     
   3.89201352816805        5.65635324503715        3.32449369285780     
   1.49539970092607        6.01557375889414        1.74963625328964     
   1.47131157139775        3.76837677668279        3.40632106127687     
   7.89735280389430        6.09041856245557        4.01615073441905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.979445833604     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.620939747173129       0.342014872673219       6.039400619390321E-003
   1.08883924779276      -0.634853975884131       0.120433237385812     
 -9.056581275164871E-002 -0.187333516938902       0.149030951905943     
  0.163209907519543      -0.324083814427613       0.854651264869640     
  3.048969878449575E-002 -0.867920073695496        2.55293165744589     
 -1.918350245425542E-002  0.863151240487002       0.123177301482172     
 -0.301476138513199       0.419348528879244      -0.228198241762863     
 -0.297743507227518       0.217193749205674       -1.82713147262655     
  0.810661837509930       -1.35849634923501       0.232337990703497     
  -2.31317539548871       0.488642217685841       7.952598766523898E-002
 -0.929510637737744       8.481421440462961E-002  0.633266277090761     
 -0.638948997967006       -1.26295967747980       0.655219430776252     
 -0.144676638718546      -0.459589960487997       -1.35674434073660     
   1.62744471678543        1.39209018701242       0.201231565168439     
 -8.190039056318930E-002  0.148281798392220      -0.418162119956830     
  6.516023528232613E-002  0.951264741516319      -2.275203157956616E-002
 -0.302222943554593       5.309423068822701E-002  0.702712892084382     
  0.671069858298061       0.285283425911786      -0.414954790409229     
  0.782056573435828       0.170337532756539      -0.817556754521424     
  0.134003830406705       0.110079238855391      -0.865079217746719     
 -0.552384477032147       0.943693342152995       0.542660974034115     
 -0.155753091713165      -0.445428735457390      -0.258039929388037     
  0.434213344003687      -2.483544575459578E-002 -0.114899921023740     
 -0.208497909172019        1.30846724116342      -0.327293129335236     
 -0.432359825131814      -0.642070192355146       0.490470682663011     
 -0.279121890030288       3.547849332457412E-002 -0.561278648963241     
 -3.762019429102316E-002 -0.258319492364199      -0.273580687329685     
   1.40149671188939       0.217702471862129      -0.501225623344270     
  0.437966812908525       0.275725678269524       0.596809501009843     
  0.227624395706027       0.332489029227114       0.606103605701985     
 -0.560995185221879      -0.660822136611594       0.292087874321780     
 -0.186917726436444       8.691262606097391E-002  0.131143664976813     
  0.181703372302583      -6.163911418702073E-002 -0.237026325570021     
  -2.07058526507263       -1.60254079501837       0.439083048901695     
 -0.493454059643785      -0.876544192575334      -0.641452327708796     
  0.526639310917290      -0.138184432979934      -0.152097410648827     
  -1.08919035749163       0.198465982133970      -0.129542350575073     
  0.932981520146558       0.148260802498413      -0.438733559962572     
   1.63722481449028       0.328005758404743       0.113324530599644     
 -0.583563474554301       0.392389036107416       5.226367548995558E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.7094766634510        6.89950861879517        6.62082999028253     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5024583621612        4.40698624259556       0.863791488010708     
**************************************************
     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
--------------------------------------------------
  3.951010891600550E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96942322482784       0.160715653222462      -3.927020029534042E-003
  2.965140965646819E-002   7.87068030104611      -0.108876927673285     
 -2.374757921576170E-002 -2.452337645842335E-002   7.96058918235143     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.80704480148260        7.82284719174144        5.51364143721229     
   7.74971563412738       0.205401794307543        5.87560286644697     
   4.08767382385604        3.90520003379966        5.74010690707342     
   3.91299477585054        7.59816358300156        1.46493025647169     
   7.95413845242035        4.13169204202322        5.26538639444529     
   7.70933857484618        7.68122483973813        1.62643941823731     
   3.65857088559450        3.69604453913076        1.82740619811801     
   7.81336326137394        3.79592074417304        1.74563939939022     
   5.80698085817637        1.94809216155400        7.69736959005862     
   1.96847771562386        1.81437288170073        7.75997200858952     
   5.96072539896151        5.75545289314382        7.60543665932179     
   1.97300417018712        5.71771462868679        7.60271350864631     
   5.79688135434396        1.92801480015547        3.69755963682215     
   1.83441356566159        1.74887014154229        3.68308263820902     
   5.88710895675487        5.90887208649155        3.69670244174527     
   1.94238222825999        5.65955126506481        3.67970946633095     
   6.00571683093978        1.66805198198916        5.63182848555635     
   5.58231631394587        7.92733945446358      -9.013528467592363E-002
   3.75420861417511        2.19964233934857        7.44015957322505     
   1.38274439335803        2.00025866805739        5.88874861456249     
   2.33720245755879        7.65736890917407        7.33272604315968     
   7.90890873546057        1.65210726593775       0.174198586414707     
   5.44662108202004        6.00738210164227        5.82436553732391     
   6.26522952034750        3.79634774037855        7.33325422769085     
   4.08764328539181        5.60560120650218       5.315735316317587E-003
   2.19167338123188        5.28748949155732        5.66393015736183     
   1.75644931985197        3.84783830712442       0.162663156437861     
   7.77773011954268        6.27321288589429        7.32501181993004     
   5.53206758555531        2.29117401392084        1.71285132899886     
   5.61805106354385        7.83258643858380        3.21257602511969     
   3.73848756746533        2.15316250850082        4.01687441004192     
   2.37558758923752        1.48696831918944        1.72724454501833     
   1.84352700801586        7.69286165631209        4.05927917047939     
   7.86710071669005        2.01056033436707        3.46346515865871     
   6.24038446685001        5.74715011011669        1.52279671803938     
   5.91671956913609        3.96397704616429        4.02410015163417     
   3.82569571151466        5.64488438752113        3.38431230236121     
   1.60586930137232        6.04798710175999        1.72428256023776     
   1.48943957740463        3.86510887369189        3.52245700804044     
   7.97739808455758        6.00697173927233        3.98714250775625     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.145512365176     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.218834618919352       0.227586330652682       0.240096337577491     
   1.46513757320709      -0.295831247103326      -0.264590942232096     
  0.165446164047563      -0.133886101684369       0.120731545085874     
 -0.142682003201160      -0.582329775397630       0.554479332811786     
 -0.535092875665762       -1.47713776100298        3.39702787187142     
  0.318256828894256       0.479569616858530       0.127082701378377     
  0.389575119326991       0.387087064389815      -0.564404887846998     
 -0.659446232450095      -9.515817833875003E-003  -1.62805056673288     
  0.360775279443752      -1.759523785029473E-002  0.291965627018679     
  -2.06408587560811      -2.021550412457027E-002 -0.495159687768944     
 -0.754313770623884       0.421400742490426       0.387541385541177     
 -0.506627018058021      -0.119262863486320       0.616623464435714     
 -0.176239991046516       0.302683300124170      -0.477860887611613     
 -9.703224674123709E-002  0.151584773481545       0.902979513637725     
 -0.571949708684195       2.630770859135290E-002 -0.375660059415347     
 -0.716503376215425        2.82016262642653       7.134157147336295E-002
 -0.647764300384435      -0.209504219766812       0.287659933953570     
  0.692264348754389      -0.193383964281057      -0.568201892207121     
   1.23475174242316      -0.102891170773667      -0.321223479571618     
  0.453522969139074      -0.175828150670809      -0.324168446070123     
 -0.422360493331957       0.319732006011963      -6.130210562969505E-002
  0.205252050946239      -0.173587442579109       4.855330511431398E-002
  0.251216357170307       0.594426517019224       -1.19127415682622     
 -0.208210251945644       0.706621621611919       5.055879835580353E-002
 -0.817828934822904      -0.968309162016375       0.283173838647490     
 -2.120789578057974E-002  0.557129760492400      -0.164809944829525     
 -0.274320306825543      -0.568537231014352       0.365897959814236     
  0.717380717860840      -9.759418925503671E-002 -0.119118148966831     
  0.454464063240945       6.483995891808791E-002  0.460192597023308     
  0.543355809218425       0.108068093560534       0.657503013078544     
 -4.792850085697437E-002 -0.344179541396046       0.175692773019415     
 -0.776133814179795       0.940560266482794      -7.215096021919366E-002
  0.788383275866510      -0.188438700800978      -1.067860440965985E-002
 -0.402183552586657      -0.695942377938767      -0.364161321379818     
  0.603834200354347      -0.633960889647194       0.567651255599128     
  0.248531938163059      -0.397394299974324      -0.523063382396550     
 -0.518166418460941      -6.611534448985916E-002  9.032963076636138E-003
  0.411511729592513      -0.137685894167428      -0.199088156540961     
   1.58373733156640       -1.51409019438548       -1.49670540090245     
 -0.731952216519879        1.00963795764431      -0.402897309652666     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.6888115125835        14.0976062775990        6.08826186561308     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.8455299059663        5.67648180201899       -3.27492411849794     
**************************************************
     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
--------------------------------------------------
  3.951010891600550E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04933106389062      -7.890411374041129E-002  0.209996443135646     
  2.931380674113232E-002   7.82461419395241      -5.303260175657445E-002
 -2.382073148975228E-002 -2.459891850586382E-002   7.98511105877683     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.14533014703497       1.049182358274278E-002   5.94458928853941     
  0.164773012120926        7.63009317578433        5.76274328918928     
   4.03084373434442        3.84207934694146        5.59104212334014     
   3.78012962089314        7.43089346406129        2.04245927759810     
   8.03937376037571        3.68246120606331        6.31314414666066     
   7.86560952001208        7.39201840093680        1.89423433444534     
   3.77970631865995        3.61994782375753        1.65092642184022     
   7.72247697857789        3.43626008624486        1.98456214405287     
   5.80240766921328        1.69082791451895        7.89755034160276     
   1.86907829636881        1.70064283266388        7.82402683045219     
   5.73741776370364        5.64297840487918        7.86810219406491     
   1.91521130320694        5.65817488877887        7.82806269935384     
   5.87122186058186        1.80691049722041        3.88514977497819     
   1.91598337576369        1.72222605539329        3.76721227260111     
   5.98641123387338        5.64343276970117        3.91351547803966     
   1.82742940052343        5.52600593819545        3.71328966258852     
   6.22932293354720        1.31400042427684        5.77541642153135     
   5.54831759277503        7.67227654032416       0.222266509989701     
   3.88734242425295        1.91235866313388        7.65912984025014     
   1.60262725039448        2.05832859712071        5.89007288595001     
   2.18376058963500        7.59449165039757        7.50131329653622     
   7.77517042901575        1.44462416123998       0.217938567336752     
   5.16841274682695        5.79204156435381        5.77477141552234     
   6.15590298020450        3.57371012657872        7.57904417638803     
   3.76770177757631        5.58737359337102       0.224302770952884     
   2.03539406839498        5.20457137470756        5.84332409121085     
   1.65012419441120        3.63043490696456        7.98391151050253     
   7.94515397556588        5.86640322267962        7.54582586935027     
   5.66613039200634        2.04668264518987        1.99555283320595     
   5.60470537264780        7.47713064046817        3.49193556727336     
   3.93376510712428        1.97937623174819        4.06755034268169     
   2.15444034030381        1.64359646941379        1.77333775523932     
   2.24332628444561        7.59920287195637        3.97796539372424     
   7.82517619085376        1.42374734010159        3.58924536923988     
   6.22191725826936        5.40663601088387        1.95832710003824     
   6.17469164807390        3.84011316410513        4.24470665427825     
   3.72252628520578        5.25789471179854        3.37657568111991     
   1.49322348149198        5.97241083484351        1.68498293621807     
   1.42635435544585        3.60783989991385        3.47252123353102     
  4.690473372424980E-002   6.06889084364551        4.04778905923230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.476343800969     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21175346537331       8.541283604425098E-002 -0.316944949221427     
  0.334975219396255        1.08434078496019      -0.459282178100380     
  -1.11944972370844      -0.616491307406051       0.839383969909519     
  0.298331475071699       0.383169255732669      -0.909553256296214     
  0.615375232773087      -0.139019225062900       -2.09983164744221     
  -1.47699350944544        1.00322799961305       0.217780664329172     
 -0.297813215145491      -0.640952399303203       0.496053703090475     
  0.594357604096975      -5.775515464695268E-002  0.392494676500409     
  0.800045672055179      -0.522870958163744       0.464441780386336     
  0.104459834860811       7.180029151101605E-002 -0.228754292346361     
  0.853439460223267       0.178211148963671       0.260307476264467     
 -0.953687237877523      -0.110774561360366       -1.50084323915490     
   1.23009191505536       -1.12035306545450       0.178529704025920     
  -1.10167213986539       0.436860852447805       0.309698966798205     
 -0.374016220288305       0.593411743884694      -0.513261258126717     
  2.185871437215981E-003  0.313473289730559       0.752625198016844     
 -0.666101821456725       4.976291355117614E-002  0.737485715181887     
  0.254760438384647      -0.304495846974528      -0.520191255692714     
  0.222446823299049       0.630174157109945      -0.688223737674289     
  0.215007227657500       -1.21707809383537      -0.601196972645709     
 -0.498482785899821       0.219260309351075      -0.277367386954673     
  0.809275251614076       0.105067248622192       0.123233869158914     
   1.41130744018046       0.538465207683865       1.020334548278160E-002
  -1.12721862701037       0.604298422919447       0.714751668268845     
  0.582627902850004      -0.828816091999933       0.235539208542741     
  0.480596256126493       0.516238911047224      -0.237754144484986     
 -0.339463148371799       0.778321035094289        1.04416068861220     
 -0.322116099010171      -0.248794169966823       0.614485286281612     
 -0.223403497791098       0.617132877234402      -0.699815420324113     
  9.770006701552558E-002  3.835509521087575E-002  0.620006290316065     
 -0.223092846100114       7.879985103482644E-002  0.187397458450934     
  0.184305387818136      -0.723024072586116       4.807191023800488E-002
  8.924756134748400E-002  5.921678764468800E-002  0.414697440734413     
  0.228840481136407      -9.825871219144081E-002 -0.213025290397658     
  0.344926494662265      -0.445124560302757      -7.088928659154635E-002
  0.300208883380844      -0.970756716901049       0.217185073291910     
 -0.650249967788269      -0.168002160441376       8.820142460715205E-002
  0.729606053523636      -0.571552458237354       0.508273815980073     
  0.505129237054949       0.674961395566203       7.063881602552191E-002
 -0.704983889984212      -0.273718090498182      -0.186260037227523     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.31160062534805        21.7733499594583       -10.6033012915014     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.0375832960239        13.0264827839729       -15.8035682241880     
**************************************************
     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
--------------------------------------------------
  3.951010891600550E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03838652916730      -7.486993692929614E-002  0.207617621955531     
  2.926526566948432E-002   7.82541521178892      -3.569355184262762E-002
 -2.379635183737822E-002 -2.457374240738603E-002   7.97693858800730     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.14088291510911       2.870765472747895E-003   5.93437488372186     
  0.176579232474575        7.63346131589415        5.75729634186894     
   4.01930970604956        3.84817338670976        5.59465831283955     
   3.76280832023070        7.45033998813603        2.06822744812161     
   8.02517642474375        3.67086807942554        6.32311933702592     
   7.85173972419420        7.40800497120123        1.91025657472029     
   3.77989203227356        3.61009542370723        1.64033167788120     
   7.72152283852367        3.43371515915036        1.98785579703998     
   5.80496445262237        1.70325865219057        7.88117735754353     
   1.85560779359588        1.71220935902842        7.82955708628424     
   5.73856385813138        5.63662748522524        7.89287843604427     
   1.89828109811495        5.65687972123005        7.85567075225673     
   5.88166685970358        1.80057644850997        3.88402113765077     
   1.90937295166873        1.69770981954615        3.77411864296656     
   5.97339097677455        5.65791850292237        3.92630045819281     
   1.81772534803911        5.53942156894195        3.70543169404217     
   6.23170398338571        1.31259105808706        5.79097985510070     
   5.54269825145569        7.64764264090695       0.257569169514720     
   3.90898638213290        1.96259901771154        7.66619146275688     
   1.62621294596654        2.01951865209957        5.87904767550282     
   2.15002444644741        7.58944420547089        7.52236024236616     
   7.75970545221064        1.47366861392789       0.203432076627880     
   5.16549060055345        5.77325681941884        5.76467206550399     
   6.10784953497859        3.62227108419400        7.62765174293472     
   3.75924896580750        5.51583519060306       0.253539956869960     
   2.08703897587090        5.20775217377953        5.84868141283589     
   1.66328023223091        3.66597370925710        7.95961960948547     
   7.95893578188975        5.85444106467293        7.54522725591880     
   5.62928566490341        1.99551037680889        2.05413702627103     
   5.56436768380508        7.47938639803634        3.51735277260368     
   3.92280265117500        1.95444861619156        4.07688846576610     
   2.17834781384200        1.65376335278791        1.78053200750733     
   2.24250735185879        7.58258908959323        3.99826547416718     
   7.79121211602604        1.42408923963801        3.64209561081690     
   6.26889747554337        5.44819471643784        1.96994014580177     
   6.15218871399719        3.84557057963253        4.24479752835238     
   3.65830680182283        5.25139440000005        3.37973029674059     
   1.50475372171615        5.97917431205617        1.68343868592981     
   1.47795341233683        3.58437077047034        3.48126209873972     
  4.858557375083678E-002   6.04498974197848        4.05530223272646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.528697267910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19268982298323       0.172543329124487      -0.211697728543871     
  0.308889272783506       0.952641300264059      -0.315527571498396     
  -1.25293393535769      -0.912969213294914       0.777151007249012     
  0.430730343436070       0.280157355047007       -1.10327049368811     
  0.661233401655210      -5.354744836830031E-002  -2.06047504340676     
  -1.48609488144928       0.864665743369296       0.124275937091603     
 -0.304920728809186      -0.731231370886594       0.820308269893044     
  0.498290334953581       4.567442009358505E-002  0.644809665503654     
  0.456692285289130      -0.674281546959694       0.548945044542352     
  0.394050818958182      -6.840845124675730E-002 -0.422480709667167     
  0.683142711045924       0.340687175931375       0.180223878129570     
 -0.481428609419043      -0.112452679771360       -2.14019257403837     
  0.558555007967709       -1.05450550356763       0.818206225721673     
 -0.791642666337899       0.793868337313092       0.382721838986895     
 -0.302392751636014       0.340720232268058      -0.549789503161967     
  0.147716271241545      -0.117351713677648       0.945907445147269     
 -0.662573106500422       8.020966849346547E-002  0.619011923964585     
  0.262422330327116      -0.158496506838470      -0.654397515215429     
  6.179631532941037E-002  0.228894374851124      -0.790880676622911     
 -5.291392750279422E-002 -0.967767578025944      -0.466248979505106     
 -0.271211021127927       0.203716441082043      -0.208893755674994     
  0.790148777819543       0.189043723421027       0.306565298073346     
   1.46327304244249       0.911659098827973       0.146896069854999     
 -0.582676030997973       0.341541771348225       0.534437058222496     
  0.577474515604230      -0.200279236130446       5.090656169990165E-002
 -2.138746527465596E-002  0.573799299034218      -0.183314931195739     
 -0.621879894166409       0.373358781206110        1.16645905788452     
 -0.439675266317288      -0.223106329858598       0.563288754694523     
  0.165483416811019       0.827872094999851       -1.35706966711355     
  0.264954099378112       1.297954273163383E-003  0.761993924924348     
 -5.639544818625648E-002  1.544741356130714E-002  0.305435082243020     
 -0.139954017875468      -0.810327541929577       5.141887615247240E-002
 -6.486832871905751E-002  0.134473651771457       0.371616314045961     
  0.656423303553910      -0.191061985977213      -0.537132196071081     
  0.304903475353852      -0.590002173406417       0.114567580820373     
  0.410134962835046      -0.998737521617492       0.102168732451956     
  6.186914650043924E-002 -2.535696102596025E-002 -4.353034826298026E-002
  0.382713728680827      -0.448426967387628       0.882760330199785     
  5.619673115602829E-002  0.762452583409891      -6.836336838545688E-002
 -0.870682864140895      -9.089731308235019E-002 -0.107834457144660     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.88325582702949        21.1896600989817       -4.75270063273524     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.3792170330137        10.7320909687222       -15.7635371186948     
**************************************************
     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
--------------------------------------------------
  3.951010891600550E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97936447376266       5.599275063096630E-002  7.938771954869392E-002
  3.071162879260289E-002   8.14077330525955      -0.126979223682273     
 -2.325381902658836E-002 -2.401348587426613E-002   7.79507243684604     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.12729441838215        8.06885333170663        5.64143355495005     
  0.150676188635779        7.93653846401252        5.73055272207267     
   4.02280705090218        3.73009036744717        5.94934466416123     
   3.86872927422966        7.77167721916210        1.63554274260535     
  0.116815967094861        3.93071876378616        5.48937443865875     
   7.82214595102615        7.71210573748648        1.92193221317756     
   3.80723331081824        3.74243296215284        2.07824727130788     
   7.89951754058560        3.65142947586219        1.71192782765583     
   5.99979548157355        1.81530724062882        7.71748977960307     
   1.91843980558843        1.77913565280561        7.73222749728414     
   5.91094132803118        5.87495764891738        7.42312736198975     
   1.93951721368982        5.69860455711682        7.58868121436126     
   5.97996240473903        1.75459052295363        3.72569924200502     
   1.93623314381767        1.78855400410921        3.80159002806198     
   6.04374882465899        5.85542142160652        3.71557128953857     
   1.82790373039871        5.85400585989003        3.76486957144877     
   6.17700265829203        1.42423293331965        5.92787964830914     
   5.83397340671252        8.13467559609241       0.192683507266806     
   4.15503349025584        1.69658357648535        7.31389293745488     
   1.71957681134876        2.07783179284667        5.86987441129128     
   1.99990714929696        7.80004517693803        7.31627010985397     
   7.87288957187096        1.59730804029043       0.489881446398691     
   5.40277436980548        5.95799233297089        5.55675534605673     
   6.11282815280713        3.72062504357968        7.22608353807073     
   4.12338669131714        5.90335586597369       0.189498498837550     
   2.05586768607866        5.17928448270055        5.73171321168646     
   2.08016691217738        3.68465680848334       3.168405914194146E-002
   7.81760199577272        6.09217442591015        7.26349922125360     
   5.65033944984326        2.44708312452605        1.74341994725577     
   5.74283810002012        7.99986691853572        3.45049090364687     
   4.04056694781312        1.97556855419586        4.14092008295500     
   2.31246134367519        1.39765461250294        1.84919669721897     
   2.00164454054927        7.71666816662449        3.99477738678556     
   7.76756168040407        1.80016275222598        3.48376027594258     
   6.42785631885874        5.57492890926007        1.75428744591099     
   6.06624851281734        3.60374891093317        4.23609267822161     
   4.03822709249638        5.64764077120279        3.36548633364796     
   1.69640903887620        6.02051302879785        1.74890486251463     
   1.59465978498598        3.80490335391258        3.45762592493721     
   7.83547687669411        6.07483371406780        4.30542333149186     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.382315860115     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.175600231480065E-002 -2.636234002353380E-002 -0.456530142176534     
 -0.200265248840753       0.399066012911308       0.384607073537217     
  0.753520645368092      -0.149056689829930       -1.06216610871209     
  0.364736431583276      -0.463000052692533       0.532204573223056     
  -1.73478019810772       -1.16982849765882       0.681152959367012     
  1.907904610048521E-002  0.549285820082984       -1.10304338530535     
  0.199039841087761       0.617426960283531      -0.397269797056539     
 -0.686121427221290       0.342188660975524       0.566279619274945     
 -0.567316615103614      -7.223833844199937E-002  0.424818838464888     
  0.565657408254113       -1.71380733327596       0.138289679164413     
  0.714578059416480      -0.150488450833260        1.66830183101289     
  2.299994726686399E-002  0.798853684380772       0.507533098009893     
  -1.61671695997527        1.55213118086485        1.16375755038654     
 -8.429958012994551E-003 -0.548388995647448       0.205685620594134     
  -2.24787507884815      -0.860918829617756       2.710287979675692E-002
   1.29040050471075       -1.12390649887804      -0.455521708085154     
   1.12083376834362       -1.10794181525614       -1.29009182079865     
  0.339674407505022       -1.41729198396629       0.393339632645125     
  -1.61557678014871       0.814550725834578       0.435630134473291     
 -0.412947970368664      -0.803490401603310       -1.25842194093638     
  0.437023989241644       0.269472869014973      -0.305673668540496     
  0.384328677309125       0.125719720164036      -0.672925779186970     
  0.249497727221221       0.686847081852918       0.528092701165411     
  0.368824309211614       0.207414251080047       0.495145253937526     
 -0.769334792728314      -0.795364231192059      -0.610212110662167     
  0.899054850373303        1.26047848268825      -0.467191861187073     
 -0.251584813803677       0.978563196566975        1.43867906105184     
  7.351311744707617E-002 -0.317951325006599      -9.242737662431522E-002
  0.368011057146990      -0.629521051208662       0.406357576521618     
  0.199480056945201      -0.125985516334610      -0.568421209966149     
 -0.922358954237749      -0.219693293688054      -0.102326542467395     
 -0.174147642804961       0.745675661375585      -8.586892135755621E-002
  0.128815004707284        1.09390676780005       0.329598743505262     
   2.04437339512916       -1.10457052713266      -0.181947526474222     
  0.318681754013507       0.537224842375743       0.832161104213892     
  0.143075323734314       0.719937559086817      -0.529038700886257     
  0.233223200596289       0.204050978199738      -0.224048436698387     
 -0.300475086036029       0.244916550478986      -0.201108392871856     
  0.442852141390740       0.334537059033555      -0.261603144664546     
 -0.125846600390465       0.333849909066848      -0.878295369243777     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -7.58506720107956       -20.7110088035691        4.80237702745389     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.56635933684972        12.8081332348109       -7.91947085079706     
**************************************************
     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
--------------------------------------------------
  3.948781252845000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98131899411843       3.564267625812029E-002  8.312031304745322E-002
  3.069005171670179E-002   8.13304179050933      -0.129412953044373     
 -2.325103351470723E-002 -2.401060936394591E-002   7.79413868627082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.12529345539899        8.06373374253062        5.62584844568170     
  0.151032261671452        7.94674827786699        5.74363585773382     
   4.02721444276326        3.70641026548533        5.94972607676109     
   3.86299733802628        7.76684104225728        1.64254249561599     
  0.138088929301980        3.92204774292353        5.48380365004877     
   7.83213978702794        7.69565946803801        1.91773003420122     
   3.80286359889022        3.73154267265828        2.08662973611276     
   7.90071225815253        3.61768360540408        1.70412206535591     
   6.00609658232229        1.77634617314021        7.75235431515686     
   1.92015070799395        1.74108143840184        7.73343917092354     
   5.92475121990741        5.85711476096712        7.44416089864568     
   1.96207259763380        5.66566520336842        7.56538986792879     
   5.95990287815212        1.76660898125571        3.74559452424358     
   1.92507683997830        1.77759013869282        3.79658056112163     
   6.02881680825002        5.80447225035720        3.69559459605410     
   1.84523255685406        5.83676296937765        3.76649152875622     
   6.16538009181112        1.37263800595941        5.97149455996712     
   5.83435048185924        8.10599817229674       0.199151786766559     
   4.20144518571870        1.67237475446658        7.31158572916059     
   1.72928226290449        2.04675442038073        5.83724414673025     
   2.00380813871661        7.80037826961494        7.31244804744844     
   7.87110834271760        1.58053941221459       0.500869759999082     
   5.39363174866303        5.95095452511841        5.53680447842164     
   6.11601652317890        3.68577481875115        7.25650007752110     
   4.12681692790208        5.87939037262728       0.196393151152046     
   2.08329784732675        5.14262087271940        5.75071168526541     
   2.06541112569412        3.66146736559953       3.000792187362380E-002
   7.82103970463475        6.09677188878247        7.29661744949205     
   5.66535003809911        2.42088273983627        1.78666068515250     
   5.73723871760722        7.96073222151516        3.45952155270875     
   4.04619617451569        1.98255707627975        4.12975816316086     
   2.29199407672090        1.40930674381443        1.82250391548944     
   1.98668412686175        7.69960830943687        3.99538820088945     
   7.78595834209431        1.78409837272162        3.49863427545185     
   6.43558142314645        5.57448856727840        1.74119061821885     
   6.06332932287455        3.59257956984503        4.25388590119217     
   4.03727843735274        5.57229762253505        3.37138846626074     
   1.73478793966563        5.99961261329447        1.75514973060254     
   1.61212431912700        3.77990439414144        3.43436779280202     
   7.80776405543049        6.03979751153739        4.32396257847938     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.406476191711     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.893422425876710E-002 -0.285079821024261      -0.391604445218398     
 -0.356743065463188       0.174727661948169       0.115980291056037     
  0.988895677912689      -5.779963038782733E-002 -0.899127247550956     
  0.419687797455258      -0.589382235385663       0.404247176981431     
  -1.90090832305441       -1.15811637268861       0.677594178389735     
 -1.722559912731030E-002  0.341997040252333      -0.862820745118399     
  0.112840202286348       0.451170622268355      -0.730415470698977     
 -0.564197736196489       0.524340536369363       0.616003497340043     
 -0.579191192891952       0.262851291983136       0.236847066773035     
  0.556660899757602       -1.26812985091385      -0.240220803826861     
  0.426192932452718      -0.160464610534576        1.31032902048462     
 -6.540354710816143E-002   1.01776663080818        1.21683903946706     
 -0.802248845504662       0.910769446956886       0.878169676973182     
 -3.293177809192478E-002 -0.556801034902994       0.103474318708882     
  -1.99358192150840      -0.584979205402837       0.363789917268563     
  0.970842590670126       -1.13619162721480      -0.551120300998717     
   1.35198170753382      -0.932435373528834       -1.73300250012149     
  0.353318369661108       -1.58630933913291       0.642748449738762     
  -2.26667589391658       0.907170346863953       0.590770964070398     
 -0.363263910105397      -0.740176615063939      -0.819843090904854     
  0.490939888953965       0.213487513860311      -0.259508063062953     
  0.454936768775203      -5.194353293298595E-002 -0.681574116683037     
  0.245664990011812       0.564715813150300       0.947906635388714     
  0.460731448187964       0.289673715237036       0.391483788274587     
 -0.728110357547794      -0.717813172531956      -0.586396330417909     
  0.728546127117154        1.31398964144986      -0.937366621289801     
 -0.250060303341632       0.768967958374185        1.32631183153922     
  0.258197903526619      -0.406668008357443      -0.215152697048969     
  0.298479008921200      -0.667514066824606       0.247444280133750     
  0.106630179266876       0.330112535629816      -0.608504318767822     
  -1.03919805514389      -0.329596974268811      -7.319025542905291E-002
  1.529485281476684E-003  0.483077445431869       0.308457557663280     
  0.272584375273039        1.17271808322132       0.246497182167344     
   1.39998616291316       -1.06901976275433      -6.375874702667357E-002
  0.288064134679785       0.379269361923663       0.891875161086967     
  0.217114421256857       0.652063283322109      -0.422017095127332     
  0.222014988293260       0.489152232748246      -0.122682172433686     
 -0.393287389906390       0.351525828978295      -0.358596892469588     
  0.355239114404545       0.450308674260287      -3.665576176117513E-002
  0.306222483207238       0.251097070175999      -0.915026713870696     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.59901734086149       -16.6149739884199        5.69942280079715     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.56601595844714        13.0626883555363       -8.16359770928397     
**************************************************
     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
--------------------------------------------------
  3.948781252845000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98445003759354       1.309027437556309E-002  8.738769761012045E-002
  3.066691138121946E-002   8.12572157593261      -0.130804891380515     
 -2.324862266901154E-002 -2.400811975958585E-002   7.79333053012207     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.12307002820416        8.05838158987429        5.61012651377940     
  0.150388884331117        7.95690380611375        5.75817665106638     
   4.03420363276902        3.68255704270135        5.94852880758687     
   3.85844754354738        7.76034798877046        1.65212897070123     
  0.156971561499629        3.91158490037504        5.48066111684505     
   7.84273923439787        7.67840416152371        1.91387284535957     
   3.79931844882421        3.71951322849535        2.09393882086626     
   7.90159917589325        3.58353819919415        1.69698972070235     
   6.01218333038252        1.73805116149880        7.78989211665895     
   1.92436008207490        1.69629334050519        7.73593453079920     
   5.94099046473097        5.83632135670675        7.47228600700856     
   1.98490895375802        5.63691927217472        7.54837532210007     
   5.93830560498740        1.78040251487182        3.77233381509849     
   1.91508340340735        1.76283856195484        3.79153721655142     
   6.00571569260541        5.75069903658599        3.67908333196364     
   1.86763171603680        5.81379016288339        3.76711605145271     
   6.17454215487357        1.30536712037317        5.99336256262012     
   5.83830667762783        8.06247021149309       0.215522847748228     
   4.22049034701473        1.66340257975360        7.32018967564447     
   1.73174250402902        2.00807138085171        5.79249070929680     
   2.01844039151506        7.80786764086024        7.30136944653577     
   7.87066635364377        1.56137884192209       0.497889389501424     
   5.38531794635571        5.94850343723230        5.52919638205988     
   6.12460737948608        3.64866468024183        7.29204153243207     
   4.11565689011488        5.84285390190888       0.196563032618351     
   2.11951478506642        5.12725248167940        5.75870202121458     
   2.04979848778320        3.64637307662531       4.486859938986863E-002
   7.82774808768268        6.09296444142951        7.33061327405416     
   5.68435931835597        2.38121055430253        1.82511445876855     
   5.73753416980628        7.92366453603115        3.45710067847632     
   4.04772625367090        1.98480921062882        4.11696855913866     
   2.27175158160087        1.42657384603644        1.79890419510332     
   1.97706330131323        7.69582619709820        4.00058583376728     
   7.81868045949219        1.74754802050499        3.51425058347666     
   6.44861788682505        5.57780047800303        1.74085442917365     
   6.06689468520844        3.59079966849054        4.26459213711386     
   4.03635023844706        5.50622110231508        3.37600358229558     
   1.76206967010002        5.98547783661595        1.75887929861096     
   1.63210006518085        3.76417522892116        3.41368269610015     
   7.78738159903565        6.00577165195921        4.32724975257518     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.638877258782     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.158100888322184      -0.528362257737846      -0.284829039383924     
 -0.448984648985207      -0.106713395785448      -0.246727210350029     
   1.11256906491452       0.104819774211306      -0.676977329083155     
  0.472865844381113      -0.713097186277967       0.265332538763458     
  -1.89907794111040       -1.00906653764293       0.612429300165313     
 -9.216725905587195E-002  0.145873636422383      -0.548211821150506     
  2.724171538931837E-002  0.208633007591488       -1.14570603810532     
 -0.391255908428223       0.675628611345099       0.689226762750989     
 -0.703964998153889       0.368768864981551      -0.231438898680417     
  0.553248932616261      -0.601015796668883      -0.708834350549200     
  5.133108240851177E-002 -0.134140669035418        1.01194541565798     
 -0.133869335592951        1.19879939252583        1.78023141742958     
  0.176346994382598       0.150225902660445       0.554598709018250     
 -8.641689879047007E-002 -0.562148025459837      -4.367680478937114E-002
  -1.49835736652477      -0.181877470080378       0.737328705600186     
  0.664121626843944      -0.867177570941691      -0.615273903978713     
   1.22527984512442      -0.556906918019569       -1.68934288231641     
  0.272467493071519       -1.49686249962900       0.735931290252060     
  -2.40797125660345       0.844464820993196       0.622702819094160     
 -0.293702443615434      -0.526258247432002      -0.238336257788478     
  0.525211565402044       7.736058049273460E-002 -0.140839023108674     
  0.560194998940661      -0.201084288363487      -0.655930046578391     
  0.231144865660383       0.407712009790838        1.15781513805162     
  0.518113271428146       0.330221559738574       0.249687264676172     
 -0.510396766871425      -0.609037004824742      -0.488068676375027     
  0.472952498389835        1.17553956388444       -1.27408570241112     
 -0.292243209346454       0.435922088613083        1.03872258331762     
  0.436985470050022      -0.495360127428263      -0.320576640243355     
  0.186885501089096      -0.607359700821320       0.136401080983039     
 -7.588906184143118E-002  0.710079773642053      -0.607954385751947     
  -1.11653797523841      -0.369208003398359      -9.316575792092413E-003
  0.187491159566852       0.186892223411774       0.767144120954719     
  0.433468816023303        1.03164102345065       0.111927637146984     
  0.643506705400895      -0.870485405934772       2.867385173165160E-002
  0.173087216883816       0.142933945256674       0.843830101209415     
  0.270181046406401       0.495010036550074      -0.285290928585197     
  0.217554732098571       0.761510009819473       1.237139859297257E-002
 -0.403148419416199       0.440312587849147      -0.431727696508162     
  0.253848799328857       0.427980962020759       0.167145227566847     
  0.527359365803142       0.112446808902719      -0.856447852657959     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.65817696172283       -15.3456855246943        5.58650805888918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.59596648152380        13.1888672300527       -8.17455592986850     
**************************************************
     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
--------------------------------------------------
  3.948781252845000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04871838090265      -0.262529526504417       0.106045804035896     
  2.996851509590120E-002   8.00977221588047      -4.117707633309207E-002
 -2.318081705545361E-002 -2.393809903989354E-002   7.77060094455303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11296193956064        7.76775494460588        5.51807731740868     
  0.149130364878243        7.81049240876267        5.84262046496630     
   4.30138833114347        3.54769407854219        5.94025027390274     
   3.88510859886974        7.52793220713654        1.88652185836812     
  0.213816457755126        3.78435722487617        5.59259747631624     
   7.95620817553224        7.40948144716709        1.98966588703645     
   3.80097172065453        3.49013185737310        1.99000819871058     
   7.88172534927454        3.31531723221174        1.72217956178563     
   5.86661563726252        1.39988582253860        7.81081876939887     
   2.06971877642322        1.60239094626625        7.71158960909980     
   6.08363129532234        5.41095837962844       0.146009265292040     
   2.08394929777203        5.63247638706817        7.69947209692978     
   6.07671185025892        1.43296319402159        3.87924153313347     
   1.98014955609502        1.54638824573577        3.83494215293957     
   6.07578500771799        5.64812832407364        4.11261578791172     
   2.01338936432480        5.69472289733431        3.75677121138177     
   5.92807927850540        1.34229569873282        5.88596714725972     
   5.97371028781511        7.40039744686196       0.338958288322820     
   3.95593825645638        1.82869490614543        7.63914224240556     
   1.61437695691504        1.80253966469778        5.74787825921834     
   2.52492858857496        7.52068144485678        7.38101357725993     
  0.267931914659403        1.06191782661363       0.130583505647184     
   5.88451594128377        5.84278622093406        5.97733586874406     
   6.41148876515940        3.41208577513192        7.46322364327586     
   3.92911642814233        4.88114112501434       0.295007707984460     
   2.30303721498282        5.12358067627606        5.80786973831547     
   1.66863927601731        3.54778208428477       0.130933478541007     
  0.238268372949670        5.77133500935360        7.36553037473987     
   5.85337107034600        1.94387504668459        2.00912948100871     
   5.64882447072082        7.66091340407186        3.67402121259071     
   3.77381891506421        1.92374422386956        4.23728600788408     
   2.26108671123024        1.26116986645417        1.84266872220989     
   2.35094540110163        7.58534630627483        4.07319439055109     
  5.306842153129909E-002   1.32218780767453        3.59309794173257     
   6.25446133910868        5.04877403126104        2.00157748572283     
   6.17438873438002        3.30865277772091        4.37292867925593     
   3.92085418891640        5.57671868776166        3.44296525112869     
   1.83851478505902        6.14898840618553        1.87278534448254     
   1.68209009778392        3.72459012716881        3.39986142383541     
  0.153486271804229        6.04774948810628        4.03130830131128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.584456021134     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.100254973478822      -0.735229640618269        1.84810656668106     
 -0.262867170780938      -0.603173233707729      -6.047691488561112E-003
 -4.827151778681323E-002  0.433181549335808      -0.342685711188721     
  0.380237745292935      -0.666818761041499      -0.526727332670676     
 -0.242115211156131       0.439663989230558       0.407429064951751     
  0.145737644768013      -0.952685695271382      -2.653338500279912E-002
  0.406829371219588      -0.186499280252840        1.06503195023603     
  0.179560594290260       0.282978576685150       0.938412804914935     
   1.05592495565686       0.170431243266521       0.263100075765348     
 -0.657691120089774      -0.690933125019373      -0.203616478945176     
 -6.997412246033986E-002  0.449863502623337       -1.17713269499521     
  1.205172667912836E-002  -1.25199957975899      -0.621601000387151     
 -0.241068021311030        2.40315576877538       0.934469749771684     
 -0.482299704302191       0.957019719096773      -0.221416074411467     
  0.109569116617347       -1.32121317104504       -2.02531594363675     
  0.528930024407288      -0.845774463788656       0.487882793888504     
  0.775008443866287       -1.52269742907298      -0.324214340521868     
 -0.385111727392267       0.150676008922366       0.729065174031750     
 -0.427994081832656       0.130891763165121      -0.163326354678496     
  5.276809247596152E-002 -0.232611069238302       0.371390377191822     
 -3.824165215059438E-002  0.129982945123122      -0.184829814634452     
 -0.885146602324411       0.949606010690912      -1.491426074543978E-002
 -0.530978295958875      -0.155145202957879       0.817244787632699     
  1.429962953675953E-002  0.336258483741639       0.304396872569634     
  0.372340024895483        1.73914495546053      -0.652338049161260     
  0.231200927061692       0.424279204812273      -0.853392603048040     
 -3.399049046150557E-002 -0.138903196891456       0.404705764819406     
 -0.578725834042786       0.733906052556317       0.308279221034028     
 -1.836029439555117E-002 -0.808151298996435      -0.454240598272904     
  0.438436558888972      -0.703919719914175      -0.841386065881003     
  0.441376014592431      -0.527611556198718      -0.702319528271057     
  0.148294409455228       0.439664332484084       0.922998196734998     
 -0.618654942385380       0.441378738349489      -5.929411945470794E-002
 -7.087651535786550E-002  9.265526670572685E-002  0.191185354659601     
  0.579492235964819       0.583441054761543      -0.133426991466858     
  0.648798713255153       0.951832625936455      -0.539834311805044     
 -0.286369277479905      -0.568361152936276       0.445893480315255     
 -0.223936460293904      -0.255125186138019      -0.778417228127067     
 -0.165523234022299      -7.959391530968392E-003  9.626368495781608E-003
 -0.382879742484455      -5.332308167735664E-002  0.415800713473663     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.68396529422846       -3.38356089605139        35.9930576997367     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4033174581810        1.08143285638602       -6.82134498190678     
**************************************************
     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
--------------------------------------------------
  3.948781252845000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05405318640098      -0.270334129695829       0.107893503222180     
  2.990270640983360E-002   8.00169752298256      -2.915666568575000E-002
 -2.318432666050523E-002 -2.394172329839693E-002   7.77177742337417     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11209679749972        7.73583980475045        5.53686797518042     
  0.146873932527608        7.78024644998200        5.84540496935131     
   4.32605225533624        3.55872991395502        5.94786420976488     
   3.89332296777500        7.51083013608285        1.90565746967363     
  0.206400504173931        3.78746893477476        5.61100538708036     
   7.96013387686208        7.39283448233944        2.00761669141706     
   3.80907250826708        3.47081868671502        1.98087261450692     
   7.88130604983435        3.31669984066041        1.74249289044558     
   5.86593514273201        1.41030901854794        7.80225733965111     
   2.06234462454151        1.60632985178981        7.71577136665527     
   6.08772971165567        5.38260011262497       0.152120028461909     
   2.08302501152456        5.64304319981596        7.70405829569141     
   6.09052913600986        1.42785977663559        3.87033585818591     
   1.99449392557895        1.55946919208387        3.84363702795108     
   6.11412936361418        5.65855937336515        4.13723043358841     
   2.00486789878334        5.69380231028803        3.78154934749619     
   5.93376045734833        1.31911727766256        5.89973376870066     
   5.98677104393592        7.37368834118349       0.331567940545271     
   3.96527284036252        1.85200038821987        7.65048548617029     
   1.62263439751207        1.75649289166452        5.75456684252040     
   2.53178365392606        7.50827587695760        7.39565861535503     
  0.271131074214351        1.04619202315137       0.161051737480636     
   5.93512506986918        5.81468083830982        6.01623597526374     
   6.40590768274427        3.41157567141091        7.45160086573451     
   3.90164852857293        4.91316719549608       0.265169135508456     
   2.30688170436878        5.09225643493758        5.81848412228878     
   1.67583766328412        3.57266336486712       0.131944962827986     
  0.239618071338732        5.79380465875627        7.38034266938885     
   5.87307238194518        1.91861071852374        1.99390441823689     
   5.69312059316642        7.59627580243841        3.71515885662241     
   3.77704079853558        1.90827960119295        4.21640870056334     
   2.24586691957064        1.26261663622585        1.83999091238797     
   2.32377479064142        7.59465587847958        4.10200712854606     
  6.545038316856060E-002   1.28570110976097        3.61138364870091     
   6.24902623310527        5.03815637719009        2.03419477936320     
   6.20073198550010        3.33563582501746        4.38179202897798     
   3.91597521759356        5.53444305982393        3.46711123303258     
   1.82307728486466        6.12918730758077        1.84579577153049     
   1.67332660308337        3.73202047528780        3.38471601883061     
  0.177344916875227        6.09090655302046        4.06197012702995     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.649807266404     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.115101637338201      -0.580535682700892        1.70853017085139     
 -0.283962929482861      -0.259028510320481       0.200469942831212     
 -0.245059454926769       0.324802552311365      -0.562419204992660     
  0.249217444542974      -0.742002185818475      -0.532141796221154     
 -1.219641378493115E-002  0.276257549880446       0.392325136691166     
  0.161877709064379      -0.977544853423190      -9.660239853805616E-002
  0.255572099521180       0.177160552557349       0.928777968044754     
  0.415907735782393       0.226081867052140       0.851369815043096     
   1.14489989189222      -0.172070059546238       0.360645665892689     
 -0.641977640056348      -0.678735149125109      -0.192263153599388     
  3.906811808399718E-006  0.836565534495520      -0.867886163167691     
 -8.835325580873410E-002  -1.46569235115042      -0.606133324339530     
 -0.230623349954580        1.96094544840350        1.17435459950934     
 -0.929558095486517       0.710630125173022      -0.306006072546395     
 -2.074934129322535E-002  -1.64800528581610       -1.89513677408802     
  0.852419980910336      -0.883043654879603       0.139834041953279     
  0.680022091570986       -1.30989324026233      -0.590510126060583     
 -0.562907966154857       0.248019227141968       0.870081081091271     
 -0.566296098913966       7.252781364918141E-002 -0.144737414875936     
  2.157183066888750E-002  0.148462189940001       0.462884695809448     
  0.105061901836520       0.140343828854632      -0.213997295800557     
 -0.814772320950771        1.18684868135746      -0.335608127181864     
 -0.668196892374982      -0.174187194590777       0.383694135944430     
  7.365697667029680E-002  0.307517339105955       0.470228100290182     
  0.734687585614936        1.41407481962032      -0.197724938805884     
  0.146054021341210       0.599020663682767      -0.848129842462943     
 -0.231566772003994      -0.311488254935054       0.464590155279005     
 -0.545951532007597       0.535217522759400       0.224936478638256     
 -9.072314610272524E-002 -0.727350588806213      -0.325510979449545     
  0.235447900664602       3.631639072386855E-003 -0.901203735075415     
  0.728137863366335      -0.369448936855120      -0.579113649760122     
  0.425482851163696       0.388709884358590       0.987536680411535     
 -0.194455284493869       0.176978666520697      -0.167607745269656     
 -9.244168868015402E-002  0.389775254585943       0.199444652003783     
  0.556980967330162       0.508054943546568      -0.429567624641424     
  0.606468027331472       0.645290279352427      -0.554978361127440     
 -0.393250307171800      -0.295108072755570       0.377774013541853     
 -3.041769446003314E-002 -0.137414395840369      -0.309604255013397     
 -0.231287027899481      -0.166172075508420       0.134265083201294     
 -0.634213163743512      -0.386213255352040       0.316902402846052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.71046242998257       -6.83929538120962        32.4072174072685     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.4834398580049      -0.103035078741756       -5.12410733801274     
**************************************************
     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
--------------------------------------------------
  3.948781252845000E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05943743311581      -0.274223901980942       0.110352749359529     
  2.983849780590223E-002   7.99311362389022      -1.831320319579701E-002
 -2.319122193614697E-002 -2.394884383218840E-002   7.77408883609424     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11036547024590        7.70487167953975        5.55919462322156     
  0.144825954958797        7.74885045446764        5.84880840585514     
   4.35036772706435        3.57406496809868        5.95609302852082     
   3.90187697899358        7.49438641298555        1.92309663041288     
  0.198976965711196        3.79025007993249        5.63053740531286     
   7.96525062423081        7.37800641357978        2.02359376370662     
   3.81682265136671        3.45316910231839        1.97313415012231     
   7.88202164733386        3.32234779911599        1.76545174349963     
   5.86905792203618        1.42186999361792        7.79813404787038     
   2.05198478729203        1.60893655352434        7.72085295519023     
   6.09249781998729        5.35959964559896       0.153258841927037     
   2.08104201908834        5.64694288326938        7.70679637789759     
   6.10203059796596        1.43507212333270        3.86623560741151     
   2.00621839060531        1.57837246511701        3.85300863448494     
   6.15127576072129        5.66283092315980        4.15498840961718     
   1.99941651222016        5.68957370096058        3.80866669506951     
   5.94830151500692        1.27991240559644        5.90838983734702     
   5.98781485066149        7.35197906642622       0.336535904201863     
   3.96420484962647        1.87751105099955        7.66168057092853     
   1.62722623676613        1.71044674258790        5.76506454008948     
   2.54119536519028        7.49517684210335        7.40939845010838     
  0.266116029159447        1.04398680162883       0.185842678603535     
   5.97623650399143        5.78545795399093        6.05069271615964     
   6.40190796579061        3.41722749635296        7.44344428119096     
   3.88350726081285        4.96928661362772       0.233790423341948     
   2.31602092361227        5.07148342819467        5.82157162911638     
   1.68016188465499        3.59058103799021       0.137606008715409     
  0.233995871352224        5.82269877096942        7.39591685698901     
   5.89447380498430        1.88325107892660        1.97134247028648     
   5.73980893510315        7.53549423582149        3.74472003581850     
   3.79000063435841        1.88805471681662        4.18450386699386     
   2.23873936602857        1.27158913693613        1.85030196814066     
   2.29660805536864        7.60172862321706        4.13002790345197     
  7.910305082506962E-002   1.25232724647577        3.63033468675244     
   6.25305436870901        5.04266525659768        2.06435319529002     
   6.23416164736138        3.38147481511751        4.37983317817709     
   3.90346360862808        5.48961538209975        3.49703622135361     
   1.80407921027082        6.10573138455619        1.81139019253977     
   1.66411803517134        3.73837713596980        3.37156041852711     
  0.188346400780279        6.12636883774659        4.09422641450483     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.716337493817     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.128309057657935      -0.482556983884064        1.50146048373817     
 -0.305369437805872       0.150839917942772       0.374741036130492     
 -0.448344214593155       0.234657394817975      -0.781009491636410     
  0.137850087299056      -0.808901743680467      -0.539002225670791     
  0.186061133617724       0.163870430567635       0.374864419418279     
  0.143836646924385      -0.965487751286665      -0.131313256646584     
  8.415851293122997E-002  0.500143916553059       0.771260594065281     
  0.610095603366430       0.178611074316899       0.783608708847237     
   1.14049648636565      -0.504382950097051       0.341944222556504     
 -0.634049935469571      -0.700530547481640      -0.107801566112461     
  6.673493970216016E-002   1.26844490710872      -0.468701087689243     
 -0.236478289103220       -1.51016286342629      -0.582766500366053     
 -0.186754910710221        1.37429637008668        1.24280181968535     
  -1.30640417168968       0.363847514148526      -0.359978220838327     
 -0.166927130417509       -2.01591443227889       -1.68478408745756     
  0.998706579679634      -0.841972349526414      -0.149638821547597     
  0.571721172113540      -0.934818099332375      -0.704781914649959     
 -0.679816566182178       0.302149657644267       0.914809265975231     
 -0.489014810299573       3.774542524174262E-002 -0.171753987982755     
  8.028788402639384E-002  0.535878673170514       0.478301380850916     
  0.177532595470698       0.207133168208019      -0.217535390494771     
 -0.717407881120652        1.35476628250251      -0.552951406949789     
 -0.800404637190928      -0.141203259120403      -0.124679688069272     
  9.795302227869129E-002  0.186384513046476       0.579912521701432     
   1.07528875700836       0.933134957576519       0.244974449577040     
  8.200252433774102E-003  0.666561504999762      -0.769062204237726     
 -0.348712352486220      -0.355497600335199       0.470251045818511     
 -0.450045296064403       0.263570566555201       0.138678697448296     
 -0.160730465569643      -0.518052221929439      -0.106352947247458     
 -2.435115698645147E-002  0.617520563588859      -0.883280415655528     
  0.974754459435685      -0.162034343288630      -0.393236290741272     
  0.615787381004335       0.338732534530399       0.872492548689508     
  0.217558347095976      -5.959947769556411E-002 -0.264599866609618     
 -0.161670136826470       0.705698830194047       0.175827978090597     
  0.497706537623129       0.388328176273245      -0.694472379594574     
  0.505055197308441       0.401689177680546      -0.447868921335279     
 -0.395102175526188      -6.744306939148532E-002  0.256478735612005     
  0.143218212899211      -2.966403914538998E-002  0.211314094640515     
 -0.271491919246358      -0.320303052415806       0.256757436858978     
 -0.669750798823351      -0.763868441798751       0.137861500793391     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   4.86917764332877       -9.82203079408471        28.8061415344474     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9665978243900      -0.885114513386037       -3.39638294069441     
**************************************************
     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
--------------------------------------------------
  3.945574341943345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.76805854908404      -1.714787439298078E-002 -0.142531504138657     
  3.029423754761551E-002   8.06614220094203      -8.010329049689832E-002
 -2.391828720639770E-002 -2.469966121742817E-002   8.01781338050461     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.16883746980221        7.87685575290688        5.81007521210599     
  0.502222255858466        7.94792479209533        6.06717800680426     
   4.04913897048149        3.91000224841540        6.07410219882853     
   3.83620347635776        7.80310665690823        1.94510941115717     
  0.257805665103430        3.95572602496779        5.90829426936622     
   7.68897234554918        7.83896896397138        1.93179047880693     
   3.91934931861239        3.67792727399437        2.15016596920819     
   7.72505173131172        3.69004701053278        1.57654998782401     
   6.00062482305026        1.71718860950683        7.85702796708678     
   2.20288816125039        1.75064820589724      -1.957122543864764E-002
   5.94503052378042        5.90461486174460      -0.165753915677735     
   2.03398378181265        5.76843677566511        7.91572621066603     
   6.03492410215400        1.79436579236319        3.88706101270321     
   2.11590777765235        1.95360683150775        3.97952269573658     
   6.00852119795266        5.87767651127869        3.90812355508734     
   2.00903052575224        5.89847474239711        3.76100860515810     
   6.37133911566797        1.31269899009146        5.99047609519482     
   5.51703237079855        7.81264768288577       0.222083956366188     
   4.20195849767819        1.92790651600888        7.26181388383052     
   1.69700839690659        2.13309370376237        5.75809959243620     
   2.35213006507337        7.97133436321812        7.42561552516791     
  7.856449345808433E-002   1.41620794661547       0.338505985107909     
   5.67505707959106        6.11933260526579        5.89851256351019     
   6.29149400878890        3.81942840826497        7.51486082352156     
   3.96976821236701        5.39861154527421       0.149027781656827     
   2.06058806731392        5.43954504993373        5.83501369773761     
   1.79112841253348        3.69185340672369       0.103211985945377     
  0.192763030880831        6.02855664116740        7.70709864945679     
   5.80328155286891        2.18925594944345        1.61751504352859     
   5.58870815992002        7.97221315156266        3.47415729088019     
   4.04691211569793        2.08034282101006        4.42785524527673     
   2.71258778671272        1.65851836132917        2.00288741957374     
   2.25181942106132        7.76921597625521        3.87595325276193     
  0.148608331121966        1.66159129011242        3.45019404788205     
   6.27227361484014        5.70476092891737        1.91419931699722     
   5.96144912382223        3.83701137490954        4.02070569747091     
   3.95606133765833        5.63126071679505        3.60489493944281     
   1.78700365465440        6.08944957462507        1.69286558462293     
   1.47484563536802        3.93874380663838        3.58269980253459     
  6.275847462522098E-002   6.28962869732260        4.18390617152021     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.602662285499     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.541256664804235        1.26645993517337      -0.254873131024852     
  -1.56937842264844      -0.414733383934754      -0.902117429681110     
  0.587614589257326       8.419573341355496E-002 -0.496089191385293     
  0.905188565540309       -1.93438616851950      -0.554247208370450     
  -1.06740762697861       0.261444802201721      -0.324342788731840     
 -0.190333488868994       -1.14390062830639      -0.654599892482483     
  0.859653633754641        1.39477884186304      -0.555787823235628     
  0.158061182827906       0.510135383539115       0.719552346018008     
 -0.483158803038473      -0.224847049119572       -1.32922613506766     
 -0.436477484238976        1.56520047905521      -0.381018409716595     
  0.128275549662270      -0.446346604213242       0.857950380664501     
  0.395227180943459      -0.574182770061533      -0.599289511802053     
 -0.848141530423679       0.814424797416111       0.598129079358975     
 -0.453141338459486      -0.666538599869031       -1.14162373625958     
 -0.842664703570512      -0.204097728631997      -0.867680167493444     
 -0.738220681648815       -1.09467428015133       0.416905755891541     
  7.244077264528519E-002 -0.146779724173118      -0.421172045018321     
  0.821310102026011       0.140618318713446      -0.667610594642153     
  -1.14921812270011       0.101475951618680       0.958748762400558     
  0.124936668748059      -0.574577121605203        1.21147817469278     
  0.656345365209837       -1.26253038736607       0.579057820377367     
   1.24067023047837      -7.699799244765682E-002 -1.676877008799026E-002
 -3.647691970699009E-002 -0.311729167970885      -0.507584711584350     
 -0.342292125588548      -5.056968986718188E-002 -0.126602914760862     
  7.224573705604409E-002  8.874838234041077E-002 -0.159214027307250     
   1.18421191943835       0.613046939699998       0.904292413366383     
  0.443509221493822      -0.104223614620464      -2.397532842553979E-002
 -0.985011692698861       0.537648023720705      -0.477763853213208     
 -0.964922793485068       0.154866266146335        1.21025976432858     
  0.518045356039753       0.510734073828838       0.306369370545442     
 -0.336124844141367      -0.142284338283589      -0.896442082129624     
  -1.07510577553616       0.955292387296513       2.541448274002760E-002
  0.127970425839162       0.650197099554899        1.00455283402976     
 -8.374982300623457E-002  0.118413827172474       0.706734601286416     
  5.418583707294906E-002 -0.301556084993254      -0.428451463122829     
  0.655978977625413       -1.22192907298432       0.407007259593180     
  0.132451381985391      -6.032344061452043E-002  0.169991645696041     
  0.295977043193409       0.592022676997544        1.45200543874035     
   1.48006784167078       0.436911561242646      -7.243385965387206E-002
  0.102363424642821       0.117446300852503       0.322692961413256     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.8702677616492       -3.64682885011938        1.88421934945197     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.53888059539654        5.89559582443976        12.8225986890480     
**************************************************
     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
--------------------------------------------------
  3.945574341943345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77242587504853      -2.545424935106402E-002 -0.147589610870151     
  3.029701218731516E-002   8.05861587371661      -9.047437039236259E-002
 -2.393395962645585E-002 -2.471584563158127E-002   8.02306704010886     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17575664782550        7.86676129513513        5.80681008803615     
  0.495815243464479        7.93590704644692        6.06087775555224     
   4.04986463071277        3.90310401446003        6.07912679401893     
   3.83652657216143        7.79787857817033        1.91777466677595     
  0.272264136255582        3.94946053171440        5.90572459208190     
   7.69145327819270        7.84598075049496        1.93138831986434     
   3.92653047181849        3.66697805786400        2.14234851275069     
   7.72019823888501        3.66458606781255        1.55516979129520     
   5.99348765700366        1.68959559048472        7.85747967626714     
   2.21402960414260        1.74904387138947      -9.616314060861664E-003
   5.96727234912199        5.86542914235467      -0.172401481785834     
   2.03292991111621        5.75709136425822        7.90810448877024     
   6.02909470355012        1.78892100254874        3.88654362428094     
   2.11278851335964        1.96114926555387        3.95425504581048     
   6.00608692499143        5.86441401951251        3.88508921380316     
   2.01856520716139        5.91856663695696        3.75877443723989     
   6.39034822084717        1.26905664288840        5.97819752116517     
   5.54838836749751        7.77924884383029       0.221163438985912     
   4.21548664137927        1.88322684761391        7.22852075284080     
   1.67076933249474        2.09838121506381        5.83808601926842     
   2.35653670544956        7.96540056659808        7.45616468154441     
  8.744499695081702E-002   1.43860655968352       0.310226421235011     
   5.68747170022730        6.09848160782974        5.84331975112512     
   6.33084782250824        3.80589799796200        7.50737230572692     
   3.99184065516912        5.37819685160073       0.169130210767945     
   2.11235399022223        5.45882614073919        5.81721217818821     
   1.80095490166301        3.66081320478536       0.102928995027217     
  0.179781942326114        6.03726498845166        7.67965651914870     
   5.81125957859108        2.20544426531158        1.63796812123748     
   5.55536810524322        7.99287936080168        3.47142459892839     
   4.04772330082630        2.08713535387431        4.46523704155124     
   2.71631006195923        1.66350420789549        2.02114898872107     
   2.25481669334407        7.80755419160363        3.87872143847642     
  0.146211265331353        1.65476651564964        3.47436517447910     
   6.26810675324279        5.70941580977181        1.89206200680043     
   5.95319715173882        3.80275309600435        4.03288649523902     
   3.95760680565784        5.64296954061034        3.59863697390026     
   1.76647114450159        6.08782703187462        1.68866371552552     
   1.51077276021572        3.97556702888343        3.61547056322130     
  6.116294261966342E-002   6.35509849792475        4.17241160755081     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.758528559083     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.407201237937709        1.10024950443666      -0.445993881355532     
  -1.26793299650606      -0.272030962622537      -0.834030045839241     
  0.624171815906750       9.957207851244446E-002 -0.610274110158330     
  0.880629517254565       -2.15315396776615      -0.454316448844449     
 -0.927068289800056       0.204299798944394      -0.352243200616460     
 -0.176593383218364       -1.33131402493993      -0.827224046664622     
  0.835887441898829        1.71514148463073      -0.369378570369395     
  0.462501020766857       0.683713400737251       0.902199278113998     
 -3.355444102502105E-002 -0.244817283884458       -1.32457958583088     
 -0.635267530683661        1.37745835464184      -0.782088159187526     
 -7.639031063041791E-003 -0.191449686120870       0.598685187684488     
  0.463709390661889      -0.346489446788133      -0.372551211882882     
 -0.973676721935448       0.874200299637850       0.776926312136190     
 -0.528412341994304      -0.714251606232583       0.317536513520650     
 -0.684006806283683      -0.101730002473368      -0.760662314434650     
 -0.744887045336163      -0.921700288806618       0.409011800287851     
 -0.238053248110012       7.143313359763898E-002 -0.231263013268619     
  0.737173164563946       0.281283836680526      -0.688933683775931     
  -1.11717695587429       0.303854913688800        1.26277021107427     
  0.406337934195232      -0.418750094236381       0.166094127440998     
  0.698207480929490       -1.24843096051543       0.647198286074390     
  0.984187060374871      -0.138013481488159       0.365260208900499     
 -6.682989140484215E-002 -0.348194740767350      -0.300726916274585     
 -0.539087662221653      -3.086667921753816E-002 -7.901114565952824E-002
 -7.562781344778542E-002  6.752817426894281E-002 -0.280864625340200     
  0.839431739227643       0.534010060327908        1.06916654614498     
  0.477703725324712       0.151659200220881       6.834282217710078E-002
 -0.655334944635041       0.306405840748782      -0.403467874929277     
 -0.989588359996828      -9.341975602411984E-002  0.752025832441232     
  0.617303788676013       0.397263414670403       0.168049875436371     
 -0.430395016635816      -0.159765357258587       -1.11342999955856     
  -1.09862378849531       0.973343533652904      -0.315693607245158     
  0.215330822851657       0.308886683877432       0.813542646216925     
 -8.172495784837558E-002  0.389166112472375       0.595449596749980     
  0.163387452140063      -0.484977157748191       0.102591687755480     
  0.765047667687081      -0.999554311978339       0.304412969772470     
  7.893818136167009E-002 -0.118305998540364      -6.063584334235057E-003
  0.333862799144666       0.563099677719078        1.37951360942432     
   1.13307822740943       9.315864718177250E-002 -0.314389787131187     
  0.152210675409302      -0.181697025763747       0.167162506719131     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.1695384653091      -0.495765315672862       -8.45828474876405     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.735861677778848        6.62390642673143        14.4360963097675     
**************************************************
     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
--------------------------------------------------
  3.945574341943345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.77709281496131      -3.328366600509188E-002 -0.152794394636628     
  3.029530329739597E-002   8.05107063993219      -9.936039712563319E-002
 -2.394659141590375E-002 -2.472889008235763E-002   8.02730142903371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18380879440640        7.85921171463632        5.80284636917245     
  0.487424714008207        7.92269180065281        6.05290830891616     
   4.05266408432018        3.89645310311315        6.08301301975133     
   3.83710447609604        7.78894998010204        1.89142199641540     
  0.284535886487879        3.94410461960452        5.90272266344817     
   7.69381911595321        7.85212004654022        1.93108445083813     
   3.93548773738860        3.65933283532993        2.13495124166013     
   7.71622456833422        3.64014127011548        1.53599694045637     
   5.98411208324305        1.66076352442089        7.85162428913402     
   2.22250761235489        1.75377018168812      -1.365530213941302E-003
   5.98845298471587        5.82504472018346      -0.176074861494181     
   2.03470801549836        5.74363389451087        7.89895093391229     
   6.01809700386502        1.78738212986843        3.88992987195126     
   2.10754493958556        1.96480270287726        3.93047740555691     
   5.99940816866416        5.85022671542196        3.85844994318896     
   2.02504155949411        5.93398663218830        3.75763305265890     
   6.40996063110013        1.22899797979043        5.96311934750112     
   5.58973189565992        7.74667646820691       0.214114344445496     
   4.21930592388086        1.84042047464654        7.21206418707491     
   1.65445648618102        2.06223118959403        5.91529600971203     
   2.37194911163969        7.94437992461320        7.49561881996298     
  0.109097244997465        1.45898425699845       0.288548851838968     
   5.69836600944114        6.06506445506028        5.78734944743738     
   6.36341201916320        3.79399900959933        7.49688392612617     
   4.01363798989714        5.36381653963302       0.189999986205755     
   2.17930979417219        5.48671576952552        5.81739249797290     
   1.81917066663003        3.62344506526436       0.100746857159854     
  0.155932510036760        6.04924692559843        7.64633583171355     
   5.80194575343690        2.21983292610967        1.66960580152067     
   5.53180605968088        8.01299905926048        3.47360615090131     
   4.04043218984828        2.09153711835861        4.48484337628242     
   2.70399593274031        1.68166168365998        2.03877205972569     
   2.26343874341117        7.85432070818840        3.89311096555113     
  0.142830838570892        1.65113795627169        3.50621719147781     
   6.26412273008004        5.71295421086979        1.86728243567290     
   5.95825373480644        3.76286901475282        4.05023256433720     
   3.96172696419184        5.65513781706226        3.59374110090963     
   1.74981990048887        6.09287281284345        1.70233400907080     
   1.56318037821639        4.01173724472416        3.64304794240772     
  6.914264425975945E-002   6.41762421715927        4.16522945545187     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.892506098135     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.227707537859009       0.829865542297775      -0.602207214965675     
 -0.831198217368695      -0.138381171166496      -0.653146560034669     
  0.676832544300102       7.592685912123655E-002 -0.697106844190351     
  0.776571442268209       -2.09773574692371      -0.375097780448791     
 -0.765357183438303       0.113990273892221      -0.346191510734010     
 -0.136105577326342       -1.44862378105947      -0.972372512191869     
  0.722352910578979        1.93699957946921      -0.218073185393022     
  0.679487040036631       0.735991654973158       0.977974608561623     
  0.488807065751840      -0.235488277702400       -1.06645559313815     
 -0.780996169833794       0.792361012509666       -1.11470633288307     
 -0.137979129862631       5.709515529610826E-002  0.374005547710744     
  0.413904504405847      -5.618416181168310E-003 -2.326746406722869E-002
 -0.994379664909120       0.848595951437962       0.848753989534253     
 -0.523062315903910      -0.785159371265492        1.22522324822461     
 -0.442035895078779      -4.536339278032497E-003 -0.595153820926449     
 -0.629455342782753      -0.576985017865456       0.434446818016807     
 -0.607112056530643       0.337250758145844      -0.111664230922148     
  0.562632198370844       0.382629533116139      -0.647323676368327     
  -1.02305020950719       0.548573480357445        1.42478523384787     
  0.530923363488086      -0.129128137646511      -0.427177062604719     
  0.633280594246619      -0.999641608564217       0.658304380808170     
  0.511142458405878      -0.147927613799073       0.696113283438234     
 -0.144263291277977      -0.300858163035529      -9.060573236598027E-002
 -0.647637968263450      -2.442328598211876E-002 -3.392215720713172E-002
 -0.128996663521886       2.977792339118742E-002 -0.391455645861051     
  0.408341767118894       0.396667862972009        1.09180345052293     
  0.426837646987948       0.645175443929268       0.184233267424147     
 -0.215807567723820       7.397008616057503E-003 -0.240206481967104     
 -0.832400673160060      -0.352778512896414       0.247595297201888     
  0.655176697310267       0.221735634827025       4.270555423035255E-003
 -0.437176217607113      -0.111842118490575       -1.17660280828803     
 -0.965762371988896       0.728060995646141      -0.699351799138424     
  0.293841835784579      -0.109677475759977       0.595619098761346     
 -8.666479661833031E-002  0.637489251053658       0.473739684742111     
  0.273820200681651      -0.663062492909767       0.577483911287256     
  0.849566097837295      -0.650894109782934       0.233981579681715     
  6.983008660721270E-002 -0.142696431271234      -0.182570444019067     
  0.360354386217368       0.468390812075797        1.04407680138027     
  0.737692105207421      -0.297063383752402      -0.426545497083426     
  3.514629825580699E-002 -0.571468676413077      -1.567947335512122E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.3588017318352        1.96216514987519       -15.7423240323177     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.45062277722691        7.46635862916315        15.2833862047652     
**************************************************
     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
--------------------------------------------------
  3.945574341943345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78199273189376      -3.851253523088314E-002 -0.156959767785246     
  3.029578437640142E-002   8.04397018756646      -0.108425655659622     
 -2.395608121794063E-002 -2.473868990177387E-002   8.03048257077296     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.19346910023615        7.85481221523515        5.79734726730445     
  0.478499122267655        7.91139132938013        6.04229365464943     
   4.05585544606527        3.89096432884830        6.08622098286954     
   3.83969181303085        7.77733921790501        1.86402851231406     
  0.295347313255525        3.93862483068707        5.89820905511268     
   7.69653075229993        7.86015980667299        1.93157082610591     
   3.94598412933069        3.65665147934348        2.12763354612592     
   7.71376685465653        3.62119453172939        1.52054608636219     
   5.97636242212703        1.63244848502362        7.83961089908225     
   2.22730361994137        1.76286562239677       1.861194720658513E-003
   6.00746129515261        5.78648751378685      -0.178363852324754     
   2.03828193731838        5.73188638572145        7.88976663255100     
   6.00340215373083        1.79000692165947        3.89750540213444     
   2.09984788746772        1.96585820895679        3.91195282775587     
   5.98944346494979        5.83783581466559        3.82941946543731     
   2.03075930920146        5.94694311315254        3.75659673425989     
   6.42294380335205        1.19811182204789        5.94705939518905     
   5.63517775135895        7.72115195688073       0.198166364651189     
   4.21262164063235        1.80804709268889        7.21367873465444     
   1.64958219382167        2.03042337660621        5.97790785372244     
   2.39831812484834        7.91003018904151        7.54096384537903     
  0.135475927286314        1.47539003794423       0.276731613246500     
   5.70589590665510        6.02792256719417        5.73620706813132     
   6.38865584489572        3.78384633234957        7.48142329531854     
   4.03663259713622        5.35229721583728       0.207577590175613     
   2.25478186009631        5.52327192839371        5.83351426139312     
   1.84754455086069        3.59260356624631       0.102210824316813     
  0.128193085818365        6.05836664667908        7.60872128986066     
   5.78059933555495        2.23129205913609        1.70528589885396     
   5.48611796521109      -1.092995648018090E-002   3.58526371080699     
   4.02294607763478        2.09486329643289        4.48892302705938     
   2.67811332275143        1.71034166242794        2.04918697365675     
   2.27816552448490        7.90177489282800        3.92081649435373     
  0.138254502387269        1.65763036014479        3.54428809842676     
   6.26247673411640        5.71172494139231        1.84272014248246     
   5.97688273516467        3.72382943515196        4.07326973728317     
   3.96629779823326        5.66462866096928        3.58621690268359     
   1.73686808660957        6.10456702995151        1.73053863607212     
   1.62662137929151        4.04672017173212        3.66336715023617     
  8.083405122198213E-002   6.47458515333843        4.15831327991892     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.942960322784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.657164100488983E-003  0.525920759466706      -0.707110817554883     
 -0.346891632025732      -5.003450846582129E-002 -0.404352991542813     
  0.727881724411082       4.795591197268294E-002 -0.762588334644815     
  0.602758034552912       -1.83370482054828      -0.299367495158898     
 -0.641248066910861       4.011923370001816E-002 -0.332950756109106     
 -7.398997103317002E-002  -1.47500602614247       -1.06120151336784     
  0.509686964320144        2.04310087852656      -0.120276438246874     
  0.819718300001918       0.682639165294870       0.989988403680639     
  0.885736761863690      -0.140187525827397      -0.718657130628113     
 -0.803144484318728      -2.172532397793175E-002  -1.27469614549957     
 -0.268049583684250       0.336351943508454       0.165025681151726     
  0.373147736904944       0.342161236716141       0.327737477124000     
 -0.928928375924667       0.751124472428009       0.826391992336404     
 -0.433072782884295      -0.817772827835232        1.74537183160139     
 -0.209860142681600       8.917291724603102E-002 -0.376718471329102     
 -0.457677861096396      -0.196047775443527       0.507744658689563     
 -0.917158054194685       0.587839880722688      -7.762918660761242E-002
  0.356533819489497       0.383041598355264      -0.547569011653799     
 -0.861810577933167       0.743744124372733        1.45190075424197     
  0.524014860881332       0.166782297131671      -0.710781242913974     
  0.465376776308578      -0.608629948782190       0.591296455101283     
  2.702786458036207E-002 -0.131799103447884       0.910569325977591     
 -0.211321902764542      -0.214425898889030       8.202267280401608E-002
 -0.673753004057968      -3.866045649609152E-002  4.601946498752104E-002
 -0.168134492639505       1.358102198911665E-003 -0.455531927616437     
 -3.336500770163164E-002  0.230927642454175       0.960893759349420     
  0.277503948126823        1.25842815973838       0.252456331631925     
  0.240743127345884      -0.279721178577594      -4.849322294781931E-002
 -0.521490301384940      -0.557539587663949      -0.133110072720468     
  0.645913771999200      -1.959489568180939E-002 -0.174057173936406     
 -0.359453852707452       9.726495628998328E-004  -1.11992449794064     
 -0.749751328107497       0.313358850763271       -1.00481705756304     
  0.330380693735969      -0.481017639825762       0.347986898970324     
 -6.282327352037187E-002  0.763785129238350       0.313190993742775     
  0.370574897902738      -0.782219310192975       0.944179368470952     
  0.877694195616235      -0.234110690614857       0.206355737054186     
  0.156009285161469      -0.113740351681457      -0.331228247622162     
  0.364035854614491       0.367695466793608       0.581946290622019     
  0.328071720853272      -0.705028844939710      -0.412338154473185     
 -0.155325161111958      -0.970796092348635      -0.188842605885955     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.45579981122177        4.35055285073777       -19.2907174868813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.12197622288695        8.57211644809240        15.4307388138979     
**************************************************
     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
--------------------------------------------------
  3.945574341943345E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97869743543294       7.803250279418153E-002 -1.315999548164448E-002
  2.940176896260143E-002   7.87214843778816      -2.302898067189508E-002
 -2.397887912337655E-002 -2.476223257914585E-002   8.03812481321713     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38717791233074       0.143934224732784        5.99410842557932     
  0.416856172030693       0.129051625310645        6.32162134403087     
   4.25590659453199        3.94200331904056        6.39904893802031     
   4.21692488105208        7.89110132066026        1.98297885875571     
  0.119052415608007        4.04112109234383        6.11533198016778     
  0.148164756455582        7.67049741973387        2.17591475357909     
   3.96227559503334        3.83821612471234        2.28621385175365     
  5.800227294990663E-002   3.72220850464263        2.00930907474327     
   6.29086722922035        1.89524409302261       0.140103600819513     
   2.23541122359336        1.93157244009579        7.98885221921186     
   6.32296485651203        5.93411982505931       7.319131389210491E-002
   2.12239594586434        5.80588008473293       0.173172707870041     
   6.21349958954898        2.06232080739668        4.17789063140848     
   2.25493457449545        1.93857554279810        4.09565440310087     
   6.14286649983483        5.98989727653349        4.13642495709389     
   2.08589272295209        5.76203592274200        4.18204770073564     
   6.34854637235146        1.64452440369879        6.08248187777879     
   6.21770045409323        7.78967350564648       0.378967407969286     
   4.34723134535437        2.07761574144727        7.71815189796202     
   1.93104034027684        2.20947397697998        5.98384740036119     
   2.53024315315945       4.524098189679214E-003   7.64120947610917     
  0.200718842263920        1.64278387422495       0.408525170793997     
   5.90888585818252        6.18726773053515        6.07715276583585     
   6.38738490174022        4.01857172549133        7.83032853833468     
   4.37944586862003        5.73652239239648       0.484760075359292     
   2.23062151742604        5.58098520041521        6.27688699592267     
   2.07348069601574        3.83027027913950       0.342753823128107     
  0.256451370147572        6.08325415431737        7.92998101750080     
   5.80919038476930        2.39012953265393        2.23195578419995     
   5.90219627474722       0.188028470094770        3.73157180254993     
   4.24401765530719        2.32959336165927        4.52471877645338     
   2.68111753277393        1.78720652427150        2.12124256960203     
   2.23672851356936        7.78405117754494        4.35921056744707     
  0.141184734985519        1.87573153053253        3.86848711617338     
   6.75147066357801        5.49775444868195        2.37811832632162     
   6.25734077394135        3.93412673337081        4.61329098638433     
   4.16070763380845        5.78622766083512        3.93614498746144     
   1.99400810903786        6.30657593019894        1.99423848142771     
   1.96299458541954        3.91140395921522        3.74648706151937     
  0.166409371820312        6.26482894413675        4.44284948298011     
==================================================
     Total energy (eV)
--------------------------------------------------
  -328.092318600000     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.968129902422657      -0.346094831060810      -4.012636288064401E-002
  0.235773564286029       -1.06800563885176       -1.47094640627104     
  0.189488513298974        1.19477318984091       -1.11234036561085     
 -0.231144723033242       -1.13270554131985      -2.597404959220843E-002
  0.558702765602082       0.135406729496759      -0.513343401742497     
 -0.130760319893514       0.268926549863760       0.915877920155257     
  0.706066920414666        1.14919758692475      -0.191376388856475     
  0.781343369745434       -1.01706676981602       0.560276907470335     
  -1.14569825904891       0.749763527302335      -0.359969393387972     
  0.580206087794372      -0.497230853002729       0.820775063303279     
  -1.27642590978635      -0.165990239775994       0.411350674718835     
   1.98375400121503        1.02607091424355       -1.15135540406388     
 -0.712608272906006       0.141685427127815      -0.425932812589910     
 -0.661583724311311      -0.398326679535341       0.190356498427324     
  0.592344962732892      -0.628412111666851       0.713798820585543     
  0.966824005583337        2.19136028632905       0.129532685461945     
   1.08774132780070      -0.169168102339294       9.795612636020784E-002
 -0.529183521568524       0.845100162689675       0.666333812884081     
 -0.599125868414270      -0.449883740078043       0.900171360607044     
 -0.514347892419650       0.239601866489512        1.03454050265581     
 -0.379009973376967       0.399017519376473       0.616652391808540     
  0.734445467438739       0.227078830401500       4.185644328994493E-002
  3.952437597864075E-002  0.146917640639334      -0.659262882330518     
  0.785247271168033      -0.924282537741192       7.862128761720077E-003
 -0.697962856912732      -0.293824820626730       0.141412698318424     
  0.271634294214687      -0.923626503928627      -0.241999796742565     
 -0.170031002141215       0.194438373237221       0.311298501907377     
 -0.832340047287735      -0.143909405076047       1.518814116617063E-002
  0.762855109063779      -0.150073067485401      -0.486244519474073     
 -0.110868776042258       2.819482509716867E-002 -3.024858461602176E-002
 -0.456896950411967      -0.674889414550713      -0.260834992064240     
 -0.445436166846242      -0.344921076458450      -4.020012297495998E-002
  0.701839498317161       0.776082738919303       0.151625646101265     
 -6.376357711004328E-002 -0.256440898961926      -0.516316183068242     
  -1.03377853052763        1.48632599844349      -0.488833789457308     
  0.650575422122374      -0.543702732812862       0.234321577892155     
  2.168318218880762E-004 -0.158247075070970      -0.514359482898373     
  0.218036027941805      -0.455549524042975       0.312651911335034     
 -0.361248234136342       0.110246624601651      -0.176536269405079     
 -0.545200261516639      -0.650315467113596       0.379120441048847     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -20.7812426616725        6.87647040817269       -27.2979401893611     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1222659071067       -4.01079690513626        3.50211827059212     
**************************************************
     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
--------------------------------------------------
  4.014770621168619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98033107894060       7.571742197715638E-002 -1.302351511158464E-002
  2.943761859563744E-002   7.87773585043042      -2.808665810953136E-002
 -2.396773154708366E-002 -2.475072082851284E-002   8.03438795758028     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38760299586044       0.133325028785370        5.98614609886247     
  0.418267847707548       0.138010066052438        6.33227574275449     
   4.24767532273365        3.96695236867997        6.40522603818098     
   4.22785744488179        7.89208065023504        1.98308391067867     
  0.125446602597466        4.04618478271870        6.12302322537359     
  0.157854495341996        7.68139354063121        2.16083657992297     
   3.95918506090284        3.84782395225142        2.28409380045598     
  4.932684738580108E-002   3.69801575208255        2.00501819835003     
   6.28508332588360        1.88219987293679       0.161128675302130     
   2.23927315493145        1.93438566623573        7.99143478894196     
   6.30560472225421        5.95892548426494       8.953949627358716E-002
   2.12043184833603        5.79718485735114       0.167429870337286     
   6.23516274172127        2.07585770403117        4.15636489265158     
   2.25098639088447        1.94102465648793        4.08885324159149     
   6.13972842470251        5.99006975444623        4.12104474452596     
   2.08908927309762        5.77202635476006        4.15242861942324     
   6.35169100453256        1.65340510812202        6.05944938523075     
   6.20605472489012        7.80625364529867       0.390736022969978     
   4.40188886790918        2.12073173394919        7.72608010960645     
   1.94492275752708        2.19988398127592        5.97914888690399     
   2.52017191310713       1.056740226359623E-002   7.62877046311620     
  0.209975769400794        1.69651192667834       0.366239697906387     
   5.91497423399212        6.22591465063231        6.07595336963595     
   6.39211087778838        4.02207766347798        7.84889710963978     
   4.39713844656457        5.78991607732932       0.498751336563394     
   2.23849191347386        5.52510888084669        6.31800893563010     
   2.07297990138896        3.84589316077741       0.368148442285033     
  0.230042971319131        6.11430983876611        7.95194939580794     
   5.79165917215099        2.37344833462259        2.22353255775787     
   5.93067246673086       0.179252667239861        3.73079887884145     
   4.23402699109323        2.33363238127743        4.52633203641301     
   2.68433128784521        1.74025242661195        2.16243962156917     
   2.25428611338038        7.78755091389860        4.39000470943093     
  8.096081918644195E-002   1.83626056574691        3.85502696479258     
   6.83930104449371        5.47900646345887        2.33801959063690     
   6.25913418163779        3.93798705657587        4.61972338740443     
   4.18826733844252        5.77923289610464        3.95516985173350     
   1.97203463138061        6.31526934314005        2.01040349827031     
   1.94463208248981        3.89660299811338        3.69119455638117     
  0.153530551355303        6.28788915643597        4.38723668765249     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.836484197207     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.879088201910136       6.750987192074698E-002 -0.115611072163092     
  3.079980578872266E-002  -1.03067287657777       -1.65347074322556     
  0.448022896196644       0.865662792594557       -1.25602047933023     
 -0.177001431743241       -1.02239220355741       0.119439189568277     
  0.301315871650665       4.162207375016753E-002 -0.357110542590335     
 -0.243783242386133       0.154756000840361       0.994378114788653     
  0.664009977927275       0.820896040464227      -0.140308718846986     
   1.06162364458121       -1.08650911629945       0.391589706573495     
 -0.861566571516824        1.11272406887916      -0.666246340278497     
  0.630139708818704      -0.392723344631396       0.736528024125609     
 -0.842008742322336      -0.640611682260613       0.308040303614079     
   1.53870063267258        1.30720526768069      -0.553011165048730     
  -1.59284954927047      -0.214287369589754       8.427311642351255E-002
 -0.464211236868723      -0.516794370008311       0.412381962162992     
   1.04032059086331      -0.492823588104844       0.609054835497977     
  0.674925323949942        1.92889031624973       0.171977409561953     
   1.13493505221077      -0.247062768260560       0.226011722234670     
 -0.436255158650812       0.985005716312065       0.652369992518260     
  -1.18798673490887      -0.682391672318131       0.945973991394989     
 -0.640493586106848       0.435686198075573       0.908664769790367     
 -0.285747367552819       0.284541357234089       0.694256868872241     
  0.489353524998286      -7.596577670057796E-002  0.108601005547610     
  0.124028603913247      -8.495127102398625E-002 -0.557165845010687     
  0.718706485678487      -0.642602059346404      -0.161957810150945     
 -0.828579904566043      -0.467935839002594       0.180282611971854     
  0.151241843110695      -0.710275821874801      -0.730809180253383     
  1.725579216719585E-002 -1.782881805382131E-002  0.353972696873040     
 -0.421553562762327      -0.146226780374555      -0.247983292241232     
  0.739338620354478      -6.200508598991712E-002 -0.420379010585608     
 -0.366830073309092       6.833033357070600E-002 -0.152319688129301     
 -0.221092413385918      -0.544598758321966      -0.307134161516758     
 -0.515591542824034      -5.664756646463588E-002 -0.369408878775065     
  0.652951962458560       0.680462605573280       0.118693203300709     
  0.760844934556948      -6.687952728243449E-002 -0.518911913814982     
  -1.81681783658427        1.98871642654924      -0.162985044804552     
  0.740927244157704      -0.470997922162328       0.120142333386590     
 -7.376639302545239E-003 -0.153761851203003      -0.632163291139482     
  0.625277146120995      -0.572876163220896       3.612159473313881E-003
 -0.244104701758554       0.300669111863359       0.103528055500596     
 -0.508141764181706      -0.649416017674628       0.739800756055501     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4018188040995        9.01013654298065       -24.7442395144343     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9225385096154       -3.64999132355871        3.46670930794940     
**************************************************
     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
--------------------------------------------------
  4.014770621168619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98193883677872       7.395501853288103E-002 -1.429918460794267E-002
  2.946710121919173E-002   7.88254329382819      -3.197977784881621E-002
 -2.395398827420731E-002 -2.473652858384766E-002   8.02978098065928     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38898006321062       0.122781949537192        5.97573624844583     
  0.418319450782919       0.146769645812839        6.33932703565890     
   4.24053806329337        3.99220545969525        6.40896101876884     
   4.23754579548028        7.89111560190863        1.98491478166328     
  0.131650068787011        4.05041126638446        6.12975972280438     
  0.166813805696435        7.69094182910259        2.14880112467073     
   3.95723984513518        3.85850814378590        2.28163883341701     
  4.315870239466341E-002   3.67269239000379        2.00139756159842     
   6.27497349619543        1.87293370534024       0.179827518381366     
   2.24445671970277        1.93512363586072        7.99628819997527     
   6.28396221436844        5.98060648171260       0.106176060865604     
   2.12422616820066        5.79538349854828       0.159503553965435     
   6.24904223073575        2.09023350439285        4.13322980780546     
   2.24548743526875        1.94096723832492        4.08557631890760     
   6.13998865301426        5.98638856082175        4.10655512792509     
   2.09392857259355        5.78966649359423        4.12470952112498     
   6.37204346455727        1.65669143186814        6.03634574803690     
   6.19217717577571        7.83192114368010       0.412322748287727     
   4.44592657343227        2.15465549734344        7.74526483584306     
   1.94826913683756        2.19737367088538        5.98258517473272     
   2.50569407681002       2.570641727565951E-002   7.62725216136465     
  0.220103752682550        1.74779523226438       0.324905600346744     
   5.92399140619613        6.26303103872678        6.06849386157975     
   6.40883714964708        4.01795387207081        7.86454553261264     
   4.40863434206063        5.83687240043359       0.520982847928591     
   2.25026116253121        5.45794535205036        6.34620711430680     
   2.07355309537943        3.85821107431475       0.398457630666067     
  0.191752640046442        6.14279900227234        7.96828204519097     
   5.78355856341487        2.35637709312759        2.21017907465513     
   5.95469111639419       0.162409411878731        3.72873631734857     
   4.22176486597634        2.32797462036774        4.52178496966097     
   2.68145366262861        1.69366471710888        2.20340342611547     
   2.28217326868901        7.80067360834653        4.42427999652070     
  2.618395535610672E-002   1.79329858522265        3.83339080523588     
   6.90200449154599        5.48811004558141        2.29048831908042     
   6.27026719863456        3.94487618608744        4.62405026772023     
   4.21208938803372        5.76672148925476        3.96599526977021     
   1.95813956882905        6.31587996194366        2.02654332698768     
   1.92409577836537        3.88871760944904        3.63548312303283     
  0.133862013426177        6.29830614494058        4.34080338082346     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.548931398123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.767943525561715       0.410611291108145      -0.168352012309455     
 -0.179883369543032      -0.988640697139516       -1.75608920458197     
  0.694383575513599       0.467049330367936       -1.33526796288650     
 -0.133792684195553      -0.912073441582862       0.290152058018689     
  0.124900095974896      -6.327062416773895E-002 -0.172219175925490     
 -0.364609872248986       5.843426314141605E-003  0.989767022322294     
  0.559513147367795       0.526312022118851      -9.713961078312026E-002
   1.12065084623111      -0.882045327870343       0.272310819133479     
 -0.353140741920280        1.44237524280169      -0.905255783581149     
  0.593177179175933      -0.197110902308183       0.678682176219139     
 -0.319492216859417      -0.906163768080316       0.241674683666580     
   1.01178404425696        1.44951872134091       8.260922507095884E-002
  -2.43968667757263      -0.600989677437256       0.583910621069587     
 -0.302410413834939      -0.502273014938113       0.649110682086023     
   1.33271190692046      -0.276758746888100       0.458199139854963     
  0.395854664225722        1.57313521652558       0.167506058795157     
  0.989462385185720      -0.256104476572603       0.301695218861296     
 -0.368918522706817       0.926852661624203       0.547966541631189     
  -1.72247454837323      -0.753461690211239       0.808620958318628     
 -0.684814338082587       0.587163882873306       0.708171441137146     
 -0.156256323237256      -1.867832765962371E-003  0.683220394681937     
  0.202906198657784      -0.348433925709980       0.198653771020357     
  0.124803864578560      -0.304302335729232      -0.213580568113339     
  0.520992403068719      -0.371207640064557      -0.295532195566956     
 -0.929178427553120      -0.667705030397595       9.360672888556565E-002
  7.359071560537075E-002 -0.368989725351290       -1.12454448179641     
  0.195675702802218      -0.173274471030555       0.383668559450931     
  0.115419874959424      -0.148609597421635      -0.530456507873446     
  0.674643140934273       6.401970602939887E-002 -0.279505041693568     
 -0.622974375524867       0.123216183883849      -0.226291067137108     
 -2.455979383591046E-002 -0.348786235305933      -0.267312961037958     
 -0.585625998469703       0.197708086367771      -0.697907087202410     
  0.528396622802289       0.540597316153725       7.457969759205307E-002
   1.72885145028273       0.112779743819592      -0.546368698094793     
  -2.20645242618295        2.05201450668435      -5.630086001429158E-002
  0.716584289238565      -0.402960097349777      -6.428765829884985E-002
 -1.631393744465997E-003 -0.136335002182162      -0.672215007240311     
  0.927221627519934      -0.586393553480274      -0.236799847845697     
 -8.819712550843192E-002  0.306881511598113       0.379102873647517     
 -0.370479969554799      -0.590501720303069        1.03951195181416     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.61252597595865        8.89534569705173       -18.3880608583834     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3191391418820       -1.75053992819305        3.62726805399179     
**************************************************
     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
--------------------------------------------------
  4.014770621168619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98261162378139       7.141621473650192E-002 -1.676378268296574E-002
  2.949892428202647E-002   7.88830158922036      -3.546819451530775E-002
 -2.394314906811995E-002 -2.472533527741188E-002   8.02614749591830     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38914109484153       0.113269563416808        5.96507135344320     
  0.418061306157767       0.152520105224097        6.34537443088377     
   4.23495339118229        4.01792193529465        6.41034497061603     
   4.24694888497047        7.88914574252238        1.98732581230154     
  0.138320490402956        4.05504366753505        6.13632874247144     
  0.175352211451868        7.70081591468045        2.14098116255307     
   3.95563497229476        3.87050783076153        2.28003451222871     
  3.982029201036127E-002   3.64610428260852        1.99833303807464     
   6.26214430014634        1.86782182013665       0.194784266500594     
   2.25149724907944        1.93419854141085        8.00454546354012     
   6.25818713585574        5.99943867896607       0.120828835789952     
   2.13429468974703        5.79893732928930       0.152721134321572     
   6.24986940831208        2.10477073084458        4.11135200930683     
   2.23797982371318        1.93920620889247        4.08587099676056     
   6.14239652453042        5.98136745519214        4.09232983288286     
   2.09974170215417        5.81412338380997        4.09844858640019     
   6.40362450315568        1.65040931720581        6.01569627462683     
   6.17147881671734        7.86372598183575       0.444484255390610     
   4.46673765338380        2.17479773823261        7.77604191205144     
   1.94249571569571        2.20711294132856        5.98971846970352     
   2.48868841168960       4.439968057138424E-002   7.63637268289121     
  0.226344676710408        1.79221378162349       0.289078659364109     
   5.93408346191180        6.29706006481600        6.05465760849128     
   6.43018702026987        4.01157159442886        7.87503194921397     
   4.41228325734375        5.87494758415325       0.546610412022978     
   2.26134973772269        5.38836728323436        6.35435554391157     
   2.08121391800802        3.86237786371867       0.436959677553994     
  0.149100228373157        6.17099965751158        7.97701668336319     
   5.78724897965869        2.34145152040899        2.20111962217972     
   5.96907736435778       0.139451598926430        3.72414759000623     
   4.21182130609894        2.31655568880359        4.51263406664419     
   2.67044852618406        1.64899046575333        2.23421902536377     
   2.31467584452777        7.82146814199683        4.45918951108599     
   7.97664526750831        1.82215116638546        3.78314291961758     
   6.93699455655935        5.52740120789214        2.23865939611994     
   6.29033520578459        3.95452089799851        4.62489179487010     
   4.23309940057843        5.75357196269427        3.96688757035962     
   1.95893647616560        6.30517707982052        2.03607909913199     
   1.90356576937920        3.88611870100530        3.58738841930073     
  0.111229683201435        6.29927946850155        4.31058133411321     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.395116555999     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.645893325255073       0.682853123579461      -0.187051164044077     
 -0.363448537740771      -0.931858037660567       -1.81193971478326     
  0.887225072484700       2.551559487370417E-002  -1.33528550277113     
 -0.152400021954746      -0.778220781496400       0.476443793605430     
  4.929877839917714E-002 -0.151880364253854      -1.417667673944073E-002
 -0.441854292257069      -0.159620258324035       0.922285107209648     
  0.409205998180857       0.288348569059495      -7.528239478018105E-002
  0.960949385785907      -0.344938665721861       0.235713268631878     
  0.133004768820937        1.70151668771726       -1.09066964214129     
  0.519256314165755       3.314521014640164E-002  0.642724445175257     
  0.274068016454633      -0.967249393465489       0.232992932567661     
  0.528870588175503        1.41680630383245       0.505512647827705     
  -2.70203198155489      -0.998594486576241       0.980251157608218     
 -0.221016865683929      -0.400253323129407       0.790372149122801     
   1.54966764526222      -7.529507512316475E-002  0.301472533486460     
  0.162930422989960        1.16190721196987       0.192695986291912     
  0.699322638020936      -0.174254875038403       0.339913924892146     
 -0.276979452147406       0.684000789673305       0.344888146536532     
  -2.09937069402339      -0.667213585543506       0.535595108008381     
 -0.647576713934695       0.646818701720809       0.523298373394717     
 -1.595324123118745E-002 -0.352851019379159       0.600036962296311     
  2.476624963647638E-002 -0.557508124276948       0.316164644954316     
  5.313281367725239E-002 -0.491778398433852       0.179792907379813     
  0.246968783615490      -0.175655950442311      -0.368326825119131     
  -1.00995342571295      -0.882919351368526      -9.044851679943308E-002
  2.382978326382783E-002  3.627846088820955E-002  -1.25365394969066     
  0.316044506843748      -0.195198478908370       0.332200023157375     
  0.623105951271059      -0.156174620623611      -0.775182961265375     
  0.551303368218965       0.236282615595719      -0.160970479687622     
 -0.829549892429202       0.181090226386537      -0.240810155926912     
  0.150510192189328      -0.135048020956115      -0.182612170186174     
 -0.639842586103403       0.404737057873535      -0.915810313002778     
  0.367297807997351       0.371519179501162       4.687917680995404E-003
   2.23424440322881       0.312143379154402      -0.496253422763869     
  -2.25604316187044        1.63072017977210      -9.751417136690917E-003
  0.592209659722586      -0.337975908791669      -0.278422173482038     
 -8.013068387770592E-002 -0.129178265776019      -0.658366727481646     
   1.04958753379152      -0.475537981036575      -0.354429389728114     
  9.332765621515952E-002  0.217290526310624       0.615534910180719     
 -0.110678884292577      -0.507185494115848        1.21547827495325     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.51707826410242        6.01145416226108       -12.4784338075920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.9710719747724       0.766853220988581        4.79946947439293     
**************************************************
     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
--------------------------------------------------
  4.014770621168619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98321548787562       6.897051005531173E-002 -1.965666045060905E-002
  2.952930097638980E-002   7.89531530488725      -3.689569981165242E-002
 -2.393088388853107E-002 -2.471266941308953E-002   8.02203600080455     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38779008970382       0.103822734507119        5.95275026673191     
  0.417168452715670       0.157184896307894        6.34817686144747     
   4.23062249594394        4.04418249887672        6.40989603121897     
   4.25678804090663        7.88622858800852        1.99194591798166     
  0.145389156518779        4.06065582583997        6.14325364931990     
  0.183654837856119        7.71182591482833        2.13833312441265     
   3.95347207955063        3.88382605127971        2.27917866007848     
  3.831064912283310E-002   3.61913693976666        1.99668671269720     
   6.24912362603995        1.87043779280672       0.203771661675406     
   2.28572227247947        1.95805359436355      -3.579704518034631E-003
   6.23355077995314        6.01454839333769       0.135495646678616     
   2.14842862637607        5.81026935540136       0.151475532792181     
   6.23827839794156        2.11703418736338        4.09447402683027     
   2.22919804568359        1.93608594106704        4.09080323626445     
   6.15078713928540        5.97659643127691        4.08223519358710     
   2.10349260044071        5.84469069016671        4.07314469620098     
   6.44591583442996        1.63559580835240        5.99510459479765     
   6.14658098769796        7.89992088455445       0.484392817763629     
   4.45628070547673        2.18537234807146        7.81743849419365     
   1.92788636519469        2.22650378062015        6.00002068470558     
   2.47325228674663       6.290216767719284E-002   7.65506236126970     
  0.228902972667245        1.83156073906469       0.254415292187031     
   5.94372337007698        6.32714396314063        6.04579312042974     
   6.45415463049265        4.00632642246252        7.87770474893944     
   4.40304446446665        5.89986284726296       0.571164804389240     
   2.27089440260663        5.32591493858991        6.34509638209812     
   2.09814579078402        3.85710895390596       0.479786217889005     
  0.106947361775607        6.19760073640073        7.97575953322251     
   5.79940479796477        2.33319210162614        2.19396935776348     
   5.97278372734750       0.111811007067013        3.71448081252755     
   4.20665089389074        2.30179891778248        4.49948913386823     
   2.64886409665337        1.60948717323795        2.25351798415761     
   2.35328841293531        7.85269703595589        4.49514520447932     
   7.97276814380213        1.77914311657623        3.73832657515307     
   6.94021823927633        5.59246796029115        2.18814338726356     
   6.32068980085110        3.96431440482018        4.62083784416737     
   4.24712518233479        5.74072362647973        3.96090291083609     
   1.97591962587761        6.29152542430145        2.04122665627725     
   1.88810267260426        3.88772079550894        3.55422611795079     
  9.137270820277094E-002   6.29183167977595        4.30101621451281     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.476755909622     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.527243583519362       0.886149773249025      -0.146226777912411     
 -0.452981882706903      -0.878469695363137       -1.81925755348829     
  0.989716371511188      -0.367941626581536       -1.28282815172280     
 -0.274392029621550      -0.604470686428695       0.657256831299627     
  7.947082712357557E-002 -0.218663572913172       8.018815140487680E-002
 -0.482998635767910      -0.298266609567355       0.795605905936803     
  0.249223388757582       0.112949382342662      -5.971380363407284E-002
  0.742203722718142       0.350232217795854       0.263802946748458     
  0.389241762170740        1.83710898425021       -1.23023145475616     
  0.426482429562900       0.237365108649660       0.594932912756505     
  0.770585407419103      -0.851732322765640       0.280934612378247     
  0.192693003542553        1.21409698715001       0.605718874831484     
  -2.18272317050373       -1.38651339167813        1.15850665228150     
 -0.220806578080139      -0.229241872894022       0.785100582581684     
   1.58370490926898       9.711793601851375E-002  0.168338228653596     
  4.338183611925906E-002  0.743796957578851       0.292353000636492     
  0.274617599144250      -2.149224463456766E-002  0.371967000756243     
 -0.135463224597659       0.364623954406316       5.768204407365463E-002
  -2.14165235225282      -0.500557101808630       0.210011240207865     
 -0.525197749151775       0.606895227510448       0.349925686501184     
  8.333166047296157E-002 -0.658345216262838       0.469501129516629     
 -2.610088880241633E-002 -0.687518022207641       0.471042788386251     
 -5.918395640427621E-002 -0.657313526945742       0.453123908696034     
 -6.765045443451936E-002 -8.180229311902960E-002 -0.346771358090330     
 -0.967801452833651       -1.05721471685401      -0.328320396843047     
 -1.340589599060040E-002  0.452985674402095       -1.11254681128206     
  0.334299718514030      -7.411135504450006E-002  0.217523182267781     
   1.03850024826346      -0.162559773776918      -0.914445845465898     
  0.422575080417794       0.403629216352932      -5.613479160232460E-002
 -0.931584489698123       0.275365132560782      -0.176181777762712     
  0.299055089754624       5.074376321403150E-002 -8.173777276023690E-002
 -0.652080450539411       0.531697188995489      -0.969367165153230     
  0.172801786582972       0.165433065139386      -7.927569944081973E-002
   2.02306226810115       0.567907408172108      -0.315898873690845     
  -2.06604556910097       0.895433527605795       6.463875414399838E-002
  0.382881577898432      -0.296374856697432      -0.482042599864416     
 -7.822803128229723E-002 -0.117129684399747      -0.580595778079336     
  0.968627410812973      -0.296513190346614      -0.338507929018529     
  0.221741374471282       6.209953447557737E-002  0.757703248027454     
  0.140839121178474      -0.415190069520980        1.20958521556570     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.63166605180678        1.58769643954055       -9.60252769607351     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4088059869497        2.96241695658752        6.53151107050169     
**************************************************
     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
--------------------------------------------------
  4.014770621168619E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98598131136098       6.532263732701128E-002 -2.146660015318776E-002
  2.956985976919962E-002   7.90400622663902      -3.964652556827009E-002
 -2.391633910701179E-002 -2.469764947570921E-002   8.01716034466125     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38705650528738       9.340194157004547E-002   5.93699935622660     
  0.415869956276937       0.160627008410268        6.34664652094434     
   4.22938993817626        4.07207651862113        6.40724131822620     
   4.26804402008667        7.88166655553885        1.99771274805998     
  0.152947485812444        4.06651342628906        6.14986731058302     
  0.191440233977988        7.72459344058369        2.13637209701272     
   3.95252755273376        3.89900739780521        2.27802203906087     
  3.954279229469351E-002   3.59043050150474        1.99506568368885     
   6.23745986099682        1.88261614196558       0.208146728383610     
   2.29927606727742        1.95745131130504       2.037416007494390E-002
   6.21277336715852        6.02608217690265       0.154600536555601     
   2.16568547266290        5.82889257103576       0.155389183558353     
   6.21590912768494        2.12324822456510        4.08201110572912     
   2.21654465208367        1.93312650697843        4.09846497735890     
   6.16844186323326        5.97215411627338        4.07354997447648     
   2.10597540922010        5.88249510111729        4.04545906765894     
   6.50306108300392        1.61363436185716        5.97823261202162     
   6.12323611569470        7.93854099803814       0.529078700538717     
   4.41186471865798        2.18549541708590        7.86673674964534     
   1.90171474997196        2.26069074040634        6.01284193475792     
   2.45780004057499       7.640901103034951E-002   7.68681534172163     
  0.227673083053419        1.86277598623041       0.227031163296644     
   5.95564473419414        6.34887822440482        6.04314748063487     
   6.48133053366201        4.00849385169382        7.87234895482954     
   4.37854364410911        5.91120816805833       0.592290618297626     
   2.28078710547627        5.26799779835197        6.31403899582183     
   2.12627832949055        3.84339557652710       0.528235149948175     
  6.969936569502477E-002   6.22767220931731        7.95735963219551     
   5.81767607635153        2.33561120888243        2.18926810050054     
   5.96345764073364       7.150482051076489E-002   3.70100538007830     
   4.21026800914023        2.28696203327126        4.48018697177279     
   2.61574852358022        1.57542798105045        2.26497987487270     
   2.39978247586367        7.89073813241059        4.53028979404207     
  1.585371026283158E-002   1.67700471484325        3.70387978871476     
   6.91069299294528        5.68320915588148        2.13744553112530     
   6.36338802905449        3.97838915261668        4.60644496743442     
   4.25633361824717        5.72576783077791        3.94419906831744     
   2.01012334725572        6.27553299385302        2.03953697099618     
   1.87876544138865        3.88890265616022        3.53426276149138     
  7.768741943300148E-002   6.27588184492192        4.30520165968420     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.712374704832     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360225609390849       0.994930307244955      -3.878725535295513E-003
 -0.443524079921090      -0.813130998585170       -1.70711617477495     
  0.977679447752127      -0.692918453904283       -1.19068326538048     
 -0.514307993516650      -0.389887594491356       0.763281733083098     
  0.162330627644591      -0.255480163535071       9.486995607257272E-002
 -0.493770041967796      -0.369168896434689       0.555827128280356     
  6.787940315588081E-002 -2.469033444938484E-002 -7.065490520477916E-002
  0.618005235416404       0.990259173178499       0.311501204886675     
  0.325363845316067        1.77394452562789       -1.30293807797179     
  0.308973478142460       0.379802867746163       0.540043487545496     
   1.11830296674472      -0.610828177189264       0.292927418893574     
 -3.433834685164958E-003  0.891963468206459       0.355766669049770     
  -1.13319196124254       -1.60354538276890        1.15904461189045     
 -0.248293232939666       2.238589384975567E-002  0.650085926211498     
   1.33635229641316       0.217061843015773       6.743108110280774E-002
  2.571473244954196E-002  0.271165316113935       0.472568420635372     
 -0.268056133718363       0.196339027984756       0.323963644830975     
  4.014571091597647E-002  0.100816521771219      -0.303418509466847     
  -1.72184840772928      -0.292186461882610      -0.113670605918192     
 -0.309895594955075       0.394947829056634       0.155632598783982     
  0.136937602504422      -0.871834842328906       0.265111551245354     
  1.685470904805898E-002 -0.740942184402431       0.636621063404896     
 -0.235681771396535      -0.752793044843836       0.654450630137358     
 -0.410808535994458      -0.109813115906824      -0.222374501769674     
 -0.720429283278727       -1.15554862594086      -0.613589603875463     
 -3.689532133555943E-002  0.896876964576264      -0.708097845551162     
  0.220951533570896       0.155866910706648       3.397502161088136E-002
   1.32765690818230      -0.199358041646770      -0.886689676076047     
  0.325731562519904       0.491647909522280       2.550129354615866E-002
 -0.857880582385522       0.469298260144681       5.440790287450138E-003
  0.350171919193327       0.162433667266753       4.360383447448343E-002
 -0.582950446566638       0.550386533318925      -0.878868434218639     
 -6.557634544487352E-002 -7.237597319919135E-002 -0.185651919798348     
   1.29125665164909       0.806853992402619       4.093832019478354E-003
  -1.70150641960456       1.580390559759330E-002  0.160001425400940     
  0.110874232754960      -0.345783145626394      -0.655823175547193     
  2.250065082409076E-002 -6.554907785179759E-002 -0.414497918833849     
  0.691333741062291      -7.379400505745709E-002 -0.163625642473305     
  0.282894162681791      -5.507695955358089E-002  0.824843039769921     
  0.374586139762429      -0.296853941366067        1.01832508731020     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.04921572748563       -2.26441863084050       -8.69834427239810     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.2473803986623        5.16361006480589        7.86282101863904     
**************************************************
     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
--------------------------------------------------
  4.030117520888913E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98880378875742       6.156941709193759E-002 -2.404968969424827E-002
  2.960124989847141E-002   7.91168818465653      -4.057714393736374E-002
 -2.390140705458726E-002 -2.468222961587901E-002   8.01215486878052     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38566413496534       8.460573150799384E-002   5.91942564047049     
  0.414355303775723       0.161753179500940        6.34197380295239     
   4.23120305066282        4.09633964214147        6.40340281358036     
   4.27735524708620        7.87690908469758        2.00358060909408     
  0.161623045323677        4.07152431534741        6.15648874058266     
  0.196968870823357        7.73535920743009        2.13720248963014     
   3.95271365306341        3.91157612132767        2.27761564649970     
  4.193721034551823E-002   3.56535278718389        1.99446259896599     
   6.22838503242844        1.90085612800420       0.205924674231473     
   2.31379836749713        1.95841945746119       4.607573617021379E-002
   6.19746756995570        6.03478008903934       0.174869969893852     
   2.18199877783051        5.85078323588157       0.162826355425049     
   6.19029861682120        2.12034275616449        4.07467869433279     
   2.20386269122906        1.93021887976744        4.10906355279843     
   6.19020495808106        5.96939971653505        4.06583679799028     
   2.10770775939971        5.91880390355451        4.02307577912624     
   6.55212780123042        1.59371727979443        5.96432599336959     
   6.07258369824131       5.563891470765497E-002  0.609868781721010     
   4.35073666653568        2.17804009083979        7.91107279896619     
   1.87403327936306        2.29389177840751        6.02451647437847     
   2.44722631552181       7.768639231056104E-002   7.72027451136570     
  0.224766032653880        1.88170270345573       0.215255878222261     
   5.96475047091942        6.35329001644935        6.05015437583870     
   6.49975579590164        4.01797463249516        7.86430639341443     
   4.34544342916717        5.90463770491864       0.605781309392244     
   2.28796885572051        5.23034767773653        6.27341304333205     
   2.15487741101431        3.82808871347703       0.570454559245870     
  5.206912525600175E-002   6.25594502591832        7.92564706674813     
   5.83773096957636        2.34374296497247        2.18799861144643     
   5.97368701490620        7.93896243872998        3.64946185028600     
   4.22368302780693        2.27481191289357        4.46111794607298     
   2.57696267420426        1.54983081215577        2.26718433844658     
   2.41473744073182       1.469394856767578E-002   4.60264527685996     
  5.892544140778515E-002   1.65569098547998        3.65316972661636     
   6.85797267292752        5.76674843104399        2.09453866093114     
   6.40301081167847        3.99470799604905        4.58290445780346     
   4.25962993811167        5.70805020510466        3.92124821950087     
   2.05651875261652        6.26302513925142        2.03455730650690     
   1.87612478101198        3.88910604521801        3.53563541517533     
  7.638958423789470E-002   6.25635124893603        4.32081465717058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.854663381215     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.162181885487939        1.01031843072948       0.228345184045910     
 -0.318398422750512      -0.757457234966580       -1.54095567826221     
  0.898114954492060      -0.866900478729101       -1.11476027372182     
 -0.863566719828796      -0.217197560709088       0.779679607039106     
  0.210434503473847      -0.223113928879453       6.394970055184423E-003
 -0.399924245052294      -0.363373653022497       0.279612354272112     
 -5.615207392298737E-002 -0.139958863339682      -4.645599732432650E-002
  0.658524255875869        1.31592953306489       0.426293372672662     
  6.624175822456840E-002   1.52914998581456       -1.26447633170454     
  0.128035828140440       0.343925489813272       0.483030083396574     
   1.33625822013015      -0.385831418518528       0.160488157388995     
 -7.992431136851916E-002  0.602054243783823      -2.965700404165880E-002
 -0.228661313962705       -1.49327870195733        1.05794795926593     
 -0.260424395521499       0.309729182197184       0.394688442062290     
  0.901356183028832       0.220728378438068       7.584039601310612E-002
  8.976276848284070E-002 -0.175333365103253       0.645671083356409     
 -0.717172231788672       0.380682147890628       0.290287353951819     
  0.251555419838879      -3.006046589886407E-002 -0.689632147985459     
  -1.03016101006379      -0.109713044967445      -0.363352968957381     
 -8.149464776286218E-002  0.122420940377790       1.161831869727129E-002
  0.138238930162203      -0.880730019987283       6.472683117306961E-002
  9.107399638319835E-002 -0.749202658762951       0.736128292253580     
 -0.432932788760161      -0.758792181116769       0.839970549797750     
 -0.678439797549639      -0.139251873033533      -6.521269748220801E-002
 -0.319536393461723       -1.13270760314146      -0.874215861630944     
 -1.241785549463869E-002   1.23221821371448      -0.277405454545010     
  2.010871058786304E-002  0.384928770373504      -0.176967125548387     
   1.33925355941137      -0.281327826931062      -0.645306587439107     
  0.247350313504556       0.467718262967483       6.008730395891981E-003
 -0.633934913670891       0.299716596999001       0.255481277326405     
  0.156862900714336       0.190812937913694       0.160935603937126     
 -0.437023768631246       0.510170812444832      -0.682112950941431     
 -0.302943528665723      -0.246461610350057      -0.297288511096311     
  0.690442360565887       0.865794708233487       0.293023286355330     
  -1.30293449568359      -0.632203637991511       0.191892210675401     
 -8.987326551204311E-002 -5.881621852151842E-002 -0.724890842324075     
  0.258971500804779       4.639316541363079E-002 -0.194600006783891     
  0.278098875211970       0.136483935026465       0.117068636511298     
  0.279106823136989      -0.176600226261508       0.785091342553451     
  0.402444033558331      -0.140566424826193       0.703726716107189     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.11141166812468       -4.06527879908943       -7.86995344787384     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7581287429002        8.37640930118707        7.71998421451322     
**************************************************
     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
--------------------------------------------------
  4.030117520888913E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99104835444331       5.747122032496638E-002 -2.700725671682486E-002
  2.962514797548822E-002   7.91835842284865      -4.025521022475487E-002
 -2.388810636784339E-002 -2.466849441595291E-002   8.00769625419663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38376042446504       7.731128307570323E-002   5.90187427298282     
  0.411484937130747       0.160814152355345        6.33514228943526     
   4.23684947521829        4.11930899664634        6.39857016474831     
   4.28533106699310        7.87104565028866        2.01249104375078     
  0.170013929352720        4.07514570576441        6.16478210263883     
  0.202133540561733        7.74519891112883        2.13986227560149     
   3.95229214151634        3.92331999202067        2.27686507354864     
  4.512908788379777E-002   3.54207576363892        1.99429190738646     
   6.21900138493476        1.92576991188188       0.197498758072817     
   2.32814737121882        1.96180614148558       7.490562797013248E-002
   6.18688860574924        6.04015321015322       0.195871899129123     
   2.19680177098943        5.87497112976179       0.169737303344488     
   6.16559508246722        2.11136488582448        4.07409423882880     
   2.18973200781629        1.92817317611060        4.12241503623680     
   6.21541240852277        5.96614148678535        4.06138113162911     
   2.10969019710324        5.95476265465032        4.00582305906714     
   6.58822217931686        1.57793799692604        5.95204267546971     
   6.05251774002958       7.245104305116515E-002  0.643880383427178     
   4.28099511185472        2.16727918469798        7.95081079739682     
   1.84743007204746        2.32654938189870        6.03367183415505     
   2.44135771694801       6.867975006011155E-002   7.75670725968721     
  0.220130027943319        1.88763722977190       0.217889070979397     
   5.96852244084072        6.34574412878080        6.06616338167729     
   6.50375549955987        4.02914706012025        7.85896165488637     
   4.30816307654834        5.88537274118962       0.607316770868353     
   2.28977098139481        5.21261589677028        6.23356213213147     
   2.18461157713616        3.81252125992069       0.607085231997905     
  5.167795332523353E-002   6.27890045606742        7.88411974716959     
   5.85490824300950        2.35525187646184        2.18720691088193     
   5.94717201743113        7.89846409826554        3.64346906105274     
   4.24289113414988        2.26344868647594        4.44761008685483     
   2.53131384081857        1.52841281182087        2.26265384887451     
   2.45144221681088       4.320981783811789E-002   4.63139357642381     
  0.105147570195847        1.64535074351237        3.61123760266488     
   6.78319992049036        5.83946424970578        2.05345872065135     
   6.44031235171168        4.01359730815529        4.54990899875526     
   4.26397258925214        5.69005673645416        3.89825856132598     
   2.10521807300625        6.25322972435296        2.02910333164319     
   1.87478919670782        3.88605443582327        3.55335481019429     
  8.646818601953064E-002   6.23403642481464        4.34545959436423     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.844047872692     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  6.843121790089661E-002  0.951359314056324       0.517186861304125     
 -0.128183319133450      -0.704203954823003       -1.32215812402599     
  0.712442968792536      -0.912083789889149       -1.07030994423000     
  -1.23047380663613      -9.938511167922952E-002  0.685400164253515     
  0.218401309861530      -0.114727130043784      -0.172499055600642     
 -0.313381588253313      -0.323501367671641      -1.613167886023342E-002
 -0.103368687572667      -0.242759721483524       3.023300386656458E-002
  0.756711514029512        1.46205330106563       0.596426020619526     
 -0.212893881799984        1.13416051537960       -1.10589818166028     
 -0.192245754631145       0.103137178278333       0.397917523518039     
   1.41822586049645      -0.128787611209064      -0.129967234604110     
 -0.115250192316275       0.368869887796955      -0.396810111318207     
  0.467963735804773       -1.20963397602456       0.825805011694274     
 -0.219471060580511       0.625029721893297       6.475796727265151E-002
  0.351919174358790       0.112246909758794       0.104205730081815     
  0.192509945835933      -0.598684451995450       0.830611715724077     
  -1.05645472281312       0.536640515037146       0.283747606527824     
  0.481532189297517      -0.134169119621232       -1.07771426678550     
 -0.182426286937268       5.989319270830593E-002 -0.591151245023714     
  0.124142707286799      -0.180700080905550      -5.224055669091607E-002
  9.259384065727996E-002 -0.751439888093958      -0.147365012589408     
  0.185604369831825      -0.701852052472486       0.757016304806520     
 -0.618714779570646      -0.724964858731976        1.08246714004327     
 -0.837971580929763      -0.131281709791044       6.729490789687197E-002
  0.141466518202698       -1.00760649896636       -1.06780195936264     
  0.101685824023424        1.43605508825837       9.310402666586362E-002
 -0.264702892923741       0.645941462851693      -0.373090934243985     
   1.17182537909391      -0.395162582553980      -0.245070333421574     
  0.185477035082394       0.382381092958156      -9.281468550585798E-003
 -0.286175632918133       0.178318537262180       0.573118893288138     
 -0.207319532938654       0.185182312616189       0.267371984806845     
 -0.236157421925764       0.449514509568561      -0.429512318572758     
 -0.554931939021126      -0.444929794293874      -0.435314237304639     
  0.231971019755847       0.777506694359385       0.539053773413325     
 -0.789597212117395       -1.09709105847963       0.148589341056530     
 -0.183259240279345       0.184572707059156      -0.667070196282600     
  0.332584577618469       0.167373006334762       4.373185005661948E-002
 -0.165396908067907       0.310562874350560       0.411367815647343     
  0.257406420115001      -0.234293648043569       0.655829866202047     
  0.431760953879602       7.824752407246768E-002  0.330980459635854     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.33184557084514       -5.52313544184078       -6.59083794132635     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8815833422017        10.6772397078954        6.83965291934591     
**************************************************
     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
--------------------------------------------------
  4.030117520888913E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99333232863829       5.171675374968805E-002 -2.897490673141798E-002
  2.964356773769048E-002   7.92409941802895      -3.925495175325598E-002
 -2.387475976361014E-002 -2.465471179849905E-002   8.00322224729796     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38274176382963       7.116664972881483E-002   5.88526459562745     
  0.408627349772843       0.159140052701475        6.32726949170017     
   4.24432796327783        4.13956269660518        6.39206175267766     
   4.29090777319803        7.86331479537444        2.02488639886763     
  0.179333733308712        4.07743130022496        6.17329678326553     
  0.205600635830969        7.75337275581792        2.14381836171295     
   3.95036239003507        3.93278185493185        2.27629089464762     
  5.019844029597544E-002   3.52102096902082        1.99326915137282     
   6.20970108063903        1.95338288666786       0.186044206098027     
   2.34090666169858        1.96556455726983       0.106373946037502     
   6.18354203000036        6.04499468779299       0.216881864285892     
   2.20935926687699        5.89955812952810       0.175750870774131     
   6.14433259901435        2.09662567566646        4.07956086839075     
   2.17449008362916        1.92790587456701        4.13923712009491     
   6.24268216056974        5.96185051651596        4.05826002948942     
   2.11251987806307        5.98831118871671        3.99383085890605     
   6.60672441596407        1.56519380328222        5.94092760051629     
   6.03762578945493       8.205791047365746E-002  0.668726867135395     
   4.23472686778145        2.17850635872078      -2.367601080038109E-002
   1.82625812537227        2.35215442308473        6.03525933108556     
   2.44266405070308       5.543722517174174E-002   7.79051172410545     
  0.215891322449534        1.88414240608955       0.237346394537178     
   5.96468011178562        6.32225602071102        6.09550271265651     
   6.49408053874436        4.04018856972873        7.85690235710863     
   4.27740148750785        5.85084066145995       0.595195675089076     
   2.28863216839274        5.21694863390643        6.19970457378758     
   2.20826233781815        3.80231881449783       0.635564679194274     
  6.534239454685613E-002   6.29563895144723        7.84104758631471     
   5.87439538334897        2.37024437631509        2.19227421314541     
   5.91728623495057        7.85575778381173        3.64815706215388     
   4.26221580289377        2.25308871224760        4.44097228027436     
   2.48013671399039        1.51216985281413        2.25797479062096     
   2.47883615460391       6.498708037653686E-002   4.65586606491610     
  0.149899243067687        1.64878664897429        3.58143980751251     
   6.69389111444097        5.89070233289016        2.02179358798732     
   6.47140814519960        4.03589409813200        4.51292140544480     
   4.26751392406571        5.67220734876628        3.87346897028277     
   2.15282951181863        6.23895414667856        2.02920300170293     
   1.87641079689635        3.87601955914475        3.58143683053733     
  0.106063251178649        6.21147822778358        4.37514765171563     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.699403371887     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.323416713145926       0.805167455106433       0.841432315973359     
  5.401028210220808E-002 -0.658119736879829       -1.09118734819509     
  0.512843086980671      -0.821766686091838       -1.03724011514416     
  -1.50583634921470      -6.192420465604321E-002  0.472972894945436     
  0.166277515132769       7.109877677664908E-002 -0.388311090491506     
 -0.256867098603534      -0.278557495098142      -0.271271926662568     
 -4.642222348199237E-002 -0.310101826747814       0.132247274058179     
  0.837999567940274        1.55553941139419       0.797920226972505     
 -0.416260390909866       0.712018291511002      -0.892267177725102     
 -0.711695128038426      -0.213654905545763       0.320460766652914     
   1.27153530707472       2.234477726417809E-002 -0.667739915438550     
 -0.120236977625223       0.191690999466768      -0.697664794361253     
   1.01494572598388      -0.816437287236677       0.527559057225533     
 -0.139343359895834       0.895901809568614      -0.310770455890643     
 -0.213777787168777      -0.141584595215738       0.185064613564986     
  0.321161856395624      -0.993398333148546        1.03496496331228     
  -1.22231036713747       0.626439391280301       0.321142557973701     
  0.639758926018096      -0.179396366501907       -1.33236701706222     
  0.765963341871560       0.208246129797808      -0.748869878434072     
  0.249181906928368      -0.438226443560212       2.010017918482286E-002
  1.176742887326802E-002 -0.577298889744753      -0.321428194657943     
  0.295916949488989      -0.660007081306815       0.650287409418461     
 -0.770576238076297      -0.619692657922347        1.23945129389689     
 -0.849059010375227      -0.130966480996549       0.162250600102037     
  0.495045704991754      -0.758169786560665       -1.13597753580236     
  0.252527175468965        1.47940276688050       0.359267634283322     
 -0.567090537338225       0.830648559562737      -0.540365937235056     
  0.957619156024829      -0.500248784881574       0.241798520825486     
  8.563786961482321E-002  0.232633833965919      -5.679949562720817E-002
  0.107465982595149       0.305033104785952       0.842232887791947     
 -0.613752963033962       0.163266582330948       0.351506222762201     
  1.447064936436216E-002  0.348450438790654      -0.236568149080744     
 -0.802440958535012      -0.576730668548808      -0.583332120362819     
 -0.184216725191904       0.555512997362876       0.778217432187519     
 -0.169422931229437       -1.32731648854506       0.143284864538343     
 -0.165173780825730       0.163288806879177      -0.516584390416511     
  0.274731921137628       0.293566676449643       0.285286484780099     
 -0.591153860084359       0.484883209426422       0.613334856041510     
  0.227359976592572      -0.232537998537838       0.504057462518436     
  0.473681162576053       0.355492750210469      -4.224139501523077E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.33696786118101       -6.01315583246295       -3.72129904981437     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.64390713712823        11.2256164744684        6.19365943925792     
**************************************************
     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
--------------------------------------------------
  4.030117520888913E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99549499971547       4.377882036043643E-002 -2.902566443119478E-002
  2.965566181667152E-002   7.92959187515729      -3.643767238570954E-002
 -2.386892344268191E-002 -2.464868481383867E-002   8.00126581405739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38374155189598       6.644136795214295E-002   5.87266871003993     
  0.404903244497352       0.155773364466022        6.32069997400627     
   4.25353865506533        4.15718015491063        6.38870754313698     
   4.29409578760985        7.85465619201951        2.04187828025367     
  0.187549342785455        4.07807451634510        6.18351574678898     
  0.207747773538462        7.76108962709110        2.15017705638022     
   3.94799043244430        3.94040995662167        2.27779997255964     
  5.602907048944419E-002   3.50273387866517        1.99516384184403     
   6.19870526005618        1.98146975516038       0.174034009917117     
   2.35041734111182        1.96853343550330       0.141497384027028     
   6.18617577484866        6.05027320189455       0.235387009402658     
   2.21978809054509        5.92359993488464       0.180284889473316     
   6.12696242848425        2.07649553662299        4.09323733808618     
   2.15676121882926        1.93044300432422        4.15708478938245     
   6.27081856906483        5.95419654883464        4.05908661194218     
   2.11553154790126        6.01520391671225        3.98987330064834     
   6.60661721512166        1.55897873688155        5.93253144616629     
   6.03292126325976       8.538311779436326E-002  0.677221258256464     
   4.17656112304175        2.16299612423289      -5.525459392484102E-003
   1.81405582501490        2.36916439450001        6.03581075201456     
   2.45005221525474       4.024628043087215E-002   7.82257002485965     
  0.211034888989841        1.87061527414524       0.270885811994983     
   5.94893773257079        6.29160785085884        6.13980645783415     
   6.47299066849213        4.04779794021454        7.86034320014596     
   4.25642037639722        5.80198642896678       0.567567388500890     
   2.28924573594003        5.24170767837027        6.17533043926699     
   2.22183473877017        3.79604506566971       0.657351708937891     
  9.246374450193086E-002   6.30116931720247        7.80623188268860     
   5.89353824792907        2.38671802066632        2.20323982182966     
   5.89015862406950        7.81456066828421        3.66905702215982     
   4.27831661582930        2.24273789458403        4.44286725816122     
   2.43145695117845        1.50201710136170        2.25539741787258     
   2.49509114247048       7.655968517182964E-002   4.67133832403925     
  0.188132304433548        1.66074426157799        3.56207719516186     
   6.59944338566135        5.91871115633017        2.00662305072200     
   6.49663278402620        4.05734012161081        4.47296165544790     
   4.27132204334487        5.65542080768625        3.85467133571485     
   2.19102969804661        6.22940912114981        2.03866559113143     
   1.87989119390746        3.85632090048578        3.61823486062222     
  0.133939991187657        6.19188904530890        4.41131468822732     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.504157822288     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.460121796968234       0.646403866024388        1.13124632669723     
  0.199638092925338      -0.579175845310963      -0.855680877677397     
  0.324802877812957      -0.664441230108517       -1.00818541900492     
  -1.57489368236192      -8.132124637291784E-002  0.180994814315304     
  0.122539705083206       0.282686902509887      -0.573615392913635     
 -0.238917708301020      -0.196763798371404      -0.464536861548304     
  8.943435234351604E-002 -0.366500875736522       0.226551704770573     
  0.853295099830844        1.64434315307484       0.967586194094693     
 -0.494237412703847       0.320268086967594      -0.644492533159429     
  -1.35905893145273      -0.554532180810038       0.238594120222839     
  0.884093608845879       1.336375002309985E-002  -1.41799686631741     
 -9.403897422092644E-002  5.321973356552458E-002 -0.883072859429903     
   1.41869484630970      -0.387606051185644       0.131130173302843     
  2.119482261098162E-002   1.04995755329860      -0.610564692995273     
 -0.647580383758239      -0.388410949059304       0.275160290278122     
  0.485571718468542       -1.29127727394665        1.24492835116049     
  -1.17107616662458       0.610923166800706       0.441517595477008     
  0.636507239715657      -0.123809189796236       -1.37474821469250     
   1.67366716816561       0.333551769585479      -0.824040545654581     
  0.263444392225180      -0.614814254188486       0.179977890177638     
 -8.220927914691564E-002 -0.389506371922219      -0.442582593195237     
  0.380518027344142      -0.629807696627756       0.445936182983717     
 -0.771880378442834      -0.512130556192369        1.05922403495403     
 -0.692141471333146      -0.221819584249577       0.169347648251922     
  0.646601249826171      -0.420275528786044       -1.05378517268166     
  0.357437797905067        1.37324809353331       0.534067038904261     
 -0.808373631249261       0.946329169426515      -0.647230703770208     
  0.725527202205505      -0.569310356056128       0.676202322183320     
 -5.552524355814879E-002  3.464158499628791E-002 -0.113016606594091     
  0.419488848567011       0.568941560519744       0.968515544569786     
 -0.963660938422849       0.142854534727534       0.391261293220853     
  0.296958243423882       0.231434325571706      -0.156091679211438     
 -0.988617262717853      -0.594735627773015      -0.683605469247598     
 -0.580837167564766       0.250183453146877       0.995159790581939     
  0.465058076598720       -1.36008951263619       0.513475227876097     
 -6.307322227308287E-002  7.785652004267688E-003 -0.277796407252248     
  0.194537374802910       0.402083087890977       0.492184005991231     
 -0.875113390256443       0.586001729671543       0.650369514675948     
  0.201905196494606      -0.153903619193488       0.329754791350505     
  0.346115555960140       0.600764514220130      -0.234192360294720     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.811820629824312       -5.16938021090506       -1.13597333938540     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.60649328711654        10.5039153848202        6.27311276217535     
**************************************************
     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
--------------------------------------------------
  4.030117520888913E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84945703470486       0.145534576009773       0.125192012357082     
  2.965829470283047E-002   7.93677215440331      -2.832020357602577E-002
 -2.391518312621765E-002 -2.469645573064081E-002   8.01677284037053     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.11265228385720       0.307757312291390        6.59016424844883     
  0.278620159500741       0.177753701012044        6.21895617184121     
   4.43440250336817        4.05651525112166        6.34304596547463     
   3.84329535586844        7.91562318954526        2.28129611333894     
  0.368398795496269        4.20157585486144        6.21589849240639     
  2.997314221596275E-002   7.82001588100457        2.21802776445994     
   4.02660162979002        3.87303108024354        2.13235734322052     
  2.262260826798079E-002   4.03520008459177        2.34341119298119     
   6.19219476990478        2.28795821172706       0.301973887055126     
   2.12152079165717        2.01332125654502       0.326345051553137     
   6.00020609414087        6.12994010350453       0.459283423856270     
   2.15282991413285        5.89285409945883       0.160574602007735     
   6.15492106466878        1.96183925710074        4.47447579221654     
   2.09696094446242        1.96901469314915        4.20067211530072     
   6.07855861303070        6.11133769691152        4.41482398355529     
   2.21323868595125        6.00394862414791        4.21255113258564     
   6.31211639186961        1.82111610486372        6.49010613996721     
   5.95389144401761        7.95363316391154       0.766571307600502     
   4.25478269685345        2.43894245052322       6.110455709288037E-002
   2.03948291395395        2.19775771175977        6.42246557214384     
   2.40915035440878       0.290069747646192       0.131799719312502     
  0.374034000408708        1.82075658560992       0.492033985123955     
   5.60996867213812        6.50477600961500        6.54308383105048     
   6.44603393786916        4.24529999617205        7.96696926295442     
   4.12794746655041        5.68264553288225       0.698149548743183     
   2.61377135949794        5.80684182736019        6.29021149320049     
   1.91691666408575        4.03964406684073       0.361141239032425     
  0.200176227712946        6.18831401220755        7.62048755548255     
   6.06092151139602        2.58647027157101        2.31944660356962     
   6.08017339553145        7.96174767780320        3.91399857766761     
   4.08091719237110        2.25196403986130        4.56417116291096     
   2.38637400668243        1.81102841291174        2.18629799240126     
   2.27932613993094        7.95073774778441        4.40199314997105     
  0.218149741388678        1.91573662955989        4.09980227140170     
   6.21887525798708        5.67087606531263        2.32544895593314     
   6.43096628212414        4.25636194024233        4.76648556770577     
   4.11266840273082        5.87240303099072        4.00686924172791     
   1.81385307796222        6.29873727934673        2.03606167066653     
   2.02203845756835        3.98370605174418        3.64534167789199     
  0.181550646504983        6.03310140282103        4.49815037081289     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.110004137088     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  8.247352575631862E-002 -0.216605781673373       -1.53585525788770     
  0.603281679485291      -0.770369230255325       0.348485726054644     
 -0.787759789946973        1.05136271318293      -0.755689417744674     
   1.10364264364007       -1.02356390208153       0.597563180466786     
  0.459089000881946      -0.366131782090871       0.221030066779828     
 -5.833350243303416E-002  0.888249081789538      -0.288845169980844     
 -0.241583764736679       0.364712142941197        1.66490850731924     
   1.14056865356861       -1.28017255015561      -0.314674007569177     
  0.854189997866514      -0.573458664736004        2.02469294274525     
  0.984767843253832        3.55658242567247       -1.05930417786269     
   1.02700982918290      -0.784596378111956       -1.70688069841191     
  0.320940116717387        1.11279377742626       2.348522568456955E-002
  -1.36496878402746        1.30265596810213       -1.33799794729967     
   1.40220614559709        1.51583163369875       0.716275913609701     
 -0.441363509676687      -3.511693864346642E-002 -6.072815623211248E-002
  2.173547747185960E-002 -0.917520985708642       0.111093057877205     
 -0.173865789913868      -0.225567005124810      -0.870009204672598     
 -0.635166708450744        1.12915646681000       0.451554190835905     
 -0.696714828410276      -0.441040017175470       0.390551198403441     
 -0.626902332772229      -0.200513992785593      -0.899016333969249     
  0.727226139073447       -3.45227737194340      -0.296012473204374     
  -2.88588147915038      -0.669228319941655       0.163079551304826     
  0.170680811388524      -0.392285140367952      -0.102942611602748     
 -0.578643422636687      -0.227717073926497      -2.561101222732201E-002
 -0.924542149030888       0.867070724099503      -0.608409093894745     
 -0.501442837692108      -0.383861053852494       0.303834211543251     
 -0.115840888786835      -0.972244572733256       0.706757046417069     
  0.601245302485052       0.622969160196010       0.778343968183713     
 -0.326449451611576      -0.462173672132790      -0.322264091379758     
 -0.401917466741167      -0.102242397405977       0.265656157119310     
  0.625144381539286      -0.344041417919216       0.157808852997392     
  0.418521231334333      -0.156378077179762       0.440529781965401     
  1.183804184783654E-002  0.178834189106417       0.132235947150880     
 -4.606302689622122E-002 -0.688385941118379      -2.771841695375574E-002
  0.408523282392723       0.885667045694366      -0.784066120135340     
  -1.07770556664690      -0.411479556075433       0.249169201872713     
  0.292013281845076      -2.640794616752040E-003 -0.425526483225930     
 -0.119140607870287       0.262131994151559       0.438811632106791     
  3.939037021938097E-002  0.463719683640728        1.22211023561574     
  0.719542397882206       0.896529724938660       2.503521255360204E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.4487973495238        23.4048317380901        3.55598657374671     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.1661984365264        4.77712882407688       -18.0310735639119     
**************************************************
     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
--------------------------------------------------
  3.970168462547521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85090640350792       0.148603502344881       0.117120439895569     
  2.968111145279892E-002   7.93893779840952      -3.328277267714821E-002
 -2.391763406578732E-002 -2.469898673867308E-002   8.01759443666195     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.10872449567399       0.303656662167160        6.58388001593978     
  0.282914486758357       0.184065395142119        6.22354368354424     
   4.43597291960686        4.05508483183053        6.34474179846543     
   3.84005983456514        7.92030384248123        2.27734463466234     
  0.368750045921911        4.20943442250571        6.20928357695563     
  2.647199464808468E-002   7.83320116137774        2.21219923855074     
   4.03051521879328        3.87656988282276        2.12020525600137     
  3.859881187172048E-002   4.04415368472528        2.33663292748567     
   6.21021705474373        2.29257797409077       0.294555175305542     
   2.12027151125808        2.02050076529420       0.319399106601204     
   5.99326501019833        6.12287509465356       0.452044612058920     
   2.16222289946190        5.89478385126654       0.157786680088966     
   6.13941629987074        1.97542526775275        4.48227979174350     
   2.10877128551560        1.96526805940644        4.20894443577855     
   6.06956490169001        6.10097550494302        4.40558354697874     
   2.19810264719309        5.99999875085414        4.19510124352147     
   6.34026788596411        1.84409246518867        6.48998851069090     
   5.90105481185737        7.95840387827086       0.715622744703136     
   4.22362912819714        2.47176708600134       6.198216845451875E-002
   2.05900963180477        2.18000765653714        6.46160824617893     
   2.39204466539622       0.325127678835953       0.107711223005892     
  0.371205408764585        1.82727862226761       0.490058685188153     
   5.66756734922579        6.56208996993793        6.51051139949209     
   6.45330568374387        4.25632170439555        7.97066394466635     
   4.11061256807049        5.70840357960734       0.698839088224853     
   2.61921925408573        5.79277240287625        6.31664506341333     
   1.92419277014949        4.01668988355590       0.332621506633247     
  0.216763138050620        6.17604311684214        7.59243802952605     
   6.06572507034478        2.59440513781860        2.34360699967471     
   6.04802143471900        7.95258803486518        3.91759776638583     
   4.06048065049537        2.27365148218992        4.56645077320094     
   2.37602246759346        1.78618878022470        2.20508273976183     
   2.31557985939366        7.95746631774935        4.45379256947104     
  0.277933412740892        1.92002279311807        4.07217174182635     
   6.21121076474297        5.71032293049899        2.28245011952322     
   6.40130465416509        4.20111904720451        4.77173318323641     
   4.10072456680285        5.89802555323568        3.99588812439172     
   1.78864432867886        6.33917405193987        2.00651752336284     
   1.99731119370142        3.99241310642934        3.69267980498803     
  0.207482479911996        6.02355529647396        4.50834628108434     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.022457103893     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.138230052539257      -0.190203220729004       -1.47889700158276     
  0.579194050683258      -0.897776116394005       0.363926905846247     
 -0.904156136799161        1.02462155744137      -0.772037211191050     
   1.23275678775714       -1.03637830972605       0.553888966444460     
  0.512600013449421      -0.483783813349154       0.252504317883086     
 -0.379547916320459        1.03128353931332      -0.297247874116937     
 -0.233791205845732       0.268824385343635        1.69603953716626     
  0.844701778200311       -1.28611565513646      -0.298361932869212     
  0.418465758336796      -0.541373032595891        2.11708030632292     
  0.992993529809811        3.87827100102662      -0.657876512358316     
   1.07192631378110      -0.246606081843713       -2.08985440197829     
  9.989200989990597E-002  0.968656237855731      -0.180800593901224     
 -0.801101436171059        1.17726848625215       -1.48925971147158     
   1.63817606118979        1.52673311270077       0.773420575454427     
 -0.388188153199342      -5.350701631544321E-003  1.254213711443365E-002
  0.250258692187167      -0.714448648277413       0.409141150174422     
 -0.310015853061540      -0.206262373993679      -0.928904230262522     
 -0.398100284426188        1.20172261895963       0.717674217962374     
 -0.178632016581288      -0.569489903679972       0.484879455742657     
 -0.757588950904621      -7.193811018670532E-003  -1.47291265769897     
  0.833479227688034       -4.14447869718655      -0.184469191065818     
  -2.84215996541928      -0.688374435862133       0.283957103299069     
  4.248594837555730E-002 -0.731173748664522      -0.120262154349761     
 -0.644809042614792      -0.290825335314755      -1.568142641209804E-002
 -0.956767244163026       0.686138920801842      -0.598039105233565     
 -0.316983199909005      -0.335445008172902       5.358224182785861E-002
 -0.190284913240044      -0.557903774453998        1.03289523710659     
  0.684128044440912       0.708321716156913       0.913494016085634     
 -0.304717772351203      -0.415921218675555      -0.540165011453454     
 -0.136870939028582      -9.071621044129983E-004  0.191190272073150     
  0.565386350674094      -0.340845541194625       0.148188557990650     
  0.416970670904406       6.362538891545551E-002  0.206178171827793     
 -0.109537506402848       1.256523253052145E-002  2.313009825116499E-003
 -0.987968804290720      -0.841164550244679       7.077110571119259E-002
  0.705781470679146       0.499093398595584      -0.110704294554063     
 -0.885176437420322       0.293081043782150       8.760958580777548E-002
  0.226398342428264      -0.198974497850258      -0.489993801442199     
 -6.641145561886545E-002  4.039261800271238E-002  0.656263891908238     
  0.199912350495412       0.545336969601313       0.883626968858491     
  0.309888963125393       0.830162152443763      -0.197216366469783     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.3495625722754        22.0066596242158        7.44129734337498     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.3242517083043        5.44050383737317       -17.1502418791205     
**************************************************
     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
--------------------------------------------------
  3.970168462547521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85404477114171       0.149901281531033       0.105842516284079     
  2.970410953670437E-002   7.94101546103354      -3.841668399868228E-002
 -2.392400094054387E-002 -2.470556160958185E-002   8.01972872050221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.10504638500447       0.298435179704330        6.57491095062731     
  0.287908735635523       0.188725836165593        6.23057098085036     
   4.43694091699848        4.05524983358660        6.34383906688417     
   3.83976471935677        7.92108430202959        2.27442621826694     
  0.370108332851481        4.21638145417003        6.20514914107094     
   7.87669482787691        7.99734169417030        2.31196897221525     
   4.03562288293004        3.88114331422177        2.10916620615762     
  5.749291132228428E-002   4.05155314834743        2.32920586392204     
   6.23126518734258        2.29196336935989       0.294683136923839     
   2.12329544614841        2.04276308004245       0.307474619297045     
   5.99174888467127        6.11219190130595       0.430958763362979     
   2.17270077360495        5.90142657368697       0.152349195105813     
   6.12177395038862        1.99388469319771        4.48101423473314     
   2.12746327671189        1.96741948430145        4.21932818977842     
   6.06058052827244        6.08847894711349        4.39452088884783     
   2.18239729341530        5.99182456969447        4.17956180463473     
   6.36780579055721        1.85805122692227        6.47768137589526     
   5.84414557940910        7.97523401587872       0.672103988560793     
   4.19003540496676        2.49377628175836       6.711378781787358E-002
   2.06578643504693        2.16392687933385        6.47813696355876     
   2.39060883107979       0.305389895391840       8.129990281792132E-002
  0.329965217884951        1.82437291107380       0.491735222245941     
   5.72654627540398        6.60707511221545        6.47267521390078     
   6.45630295263056        4.26485814489616        7.97464565872327     
   4.08238477571581        5.74334285231754       0.689078364203384     
   2.62061616526618        5.77343076352014        6.34841937753264     
   1.92810836892025        3.98377789668980       0.316508916531243     
  0.244940351018262        6.17734463563288        7.58003491803939     
   6.06529942749202        2.59421920333253        2.35427025347983     
   6.01475157193560        7.94866878366082        3.92341699762771     
   4.05130997429958        2.28791259779556        4.57159670597348     
   2.37508960118696        1.75882170984662        2.22193912153583     
   2.35213966051127        7.96923805164010        4.50735884125151     
  0.325139467828735        1.91367672004854        4.04777888205126     
   6.21233980809474        5.75581187925835        2.24228728712394     
   6.36424922984731        4.14246078941051        4.77556375161824     
   4.09077372850023        5.91946891677742        3.97555170824689     
   1.76127937897556        6.37895533830645        1.98451132511760     
   1.97424359173067        4.00358260927258        3.75183636796139     
  0.241356017560459        6.02987613484185        4.51371039780408     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.307418529010     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.221619471524999      -0.196547481714324       -1.36477341869412     
  0.567018962528959      -0.971674145793412       0.347626695597696     
 -0.984499015554085       0.926590028659031      -0.730006576090499     
   1.37962786434347       -1.08493538791752       0.429286108466485     
  0.471579971857656      -0.507404094772364       0.244893181583214     
 -0.653795746944067        1.14571864741388      -0.288688907093687     
 -0.162813895847549       0.266644178192704        1.65003462033342     
  0.519939487432926       -1.25989175818866      -0.267321299937293     
 -5.852157064218246E-002 -0.633224267267262        1.84940512446769     
  0.641328854986218        2.43777074577146      -0.329833288600619     
  0.969228866240984       0.549438814684053       -2.27170378354444     
 -0.154440957706945       0.958268218863327      -0.152493402949607     
 -0.391902352793766       0.932203258098869       -1.54346160307260     
   1.66501223443650        1.36328821857641       0.787969732665736     
 -0.369427455075365       0.189353207539507       4.974991867130586E-002
  0.567061036274899      -0.362519021122088       0.631970007401123     
 -0.486396876518388      -8.322042246232801E-002 -0.717189864182804     
 -0.172290382231665       0.980110174069972       0.815055304933486     
  0.290959709379374      -0.579502970493060       0.491635573836115     
 -0.849692633380639       0.199430842681951       -1.79219222726278     
  0.582215915646737       -3.15418943372075       6.067877377526416E-002
  -1.81846468109805      -0.616396276119338       0.307455355710260     
 -4.211956759254098E-002  -1.03829707240716      -0.100835163748178     
 -0.650787681599729      -0.374315858909385      -3.605424018528140E-002
 -0.777560735005693       0.322915045204655      -0.454515133295824     
 -0.106868050376123      -0.365995005725182      -0.359342718698795     
 -0.306571381196333       6.501640597970701E-002   1.26981074545180     
  0.625540276995570       0.578639212586939       0.962444155438421     
 -0.280380446253047      -0.267150101194347      -0.622391674327887     
  9.670648591741637E-002  0.156384172392201       0.108167223744958     
  0.521833968978352      -0.266876969969874       0.126536711343925     
  0.313664648291605       0.393581724946483      -4.902563594774693E-002
 -0.216110805256853      -0.231135002799537      -0.135407060110747     
  -1.61472907050078      -0.875469439419399       0.110950564061684     
  0.959762017953372       8.146304657889765E-002  0.461296192894726     
 -0.557925105318190       0.858727485494516      -1.604868524653942E-002
 -4.199686853394247E-002 -0.430418813579720      -0.507560693207101     
  3.661246597060583E-002 -0.304386005602973       0.822627612610420     
  0.295780592076279       0.570562493099470       0.528324371461695     
 -4.200553004579450E-002  0.656359567785302      -0.316560515495324     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0190584877700        11.3925834211396        7.23890764168569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.9136790166518        4.68499995743387       -15.6549757335303     
**************************************************
     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
--------------------------------------------------
  3.970168462547521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93646056860914       0.123369088833448       3.150174669139801E-002
  2.986286114944164E-002   7.96312909433530      -6.410983153603923E-002
 -2.399590252733190E-002 -2.477981211172776E-002   8.04383134540691     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.15407616310290       0.225298836880935        6.45332586283431     
  0.358204940415090       0.168699626650285        6.27702956352324     
   4.40553528800344        4.07339655311677        6.30120118119781     
   3.94921885777098        7.85142638672179        2.30989820635529     
  0.388328429084983        4.22889955923412        6.19830514473699     
   7.84691775860084       0.194182266489160        2.28624714291519     
   4.09330722162196        3.92711275342580        2.11546644083086     
  0.227269113397451        4.04811618063004        2.28004882509077     
   6.20133972024180        2.17951626492452       0.391584143673476     
   2.16677983574822        2.15663965086250       0.205578522562395     
   6.13033229608593        6.22641636889524       6.650596406666114E-002
   2.19922524557926        6.11119851836443       0.163643060470216     
   6.08495626227086        2.14988525625843        4.29301704920594     
   2.32319646071694        2.06138801754299        4.40232392623057     
   6.02800769355092        6.08370482942746        4.29450226314575     
   2.19539005786318        5.99722561421022        4.20161376040198     
   6.35810752414563        1.92919576929007        6.40580990065114     
   5.58104310270681       0.213149520398621       0.634842197729332     
   4.26725229427610        2.46712405869244       5.457589373720231E-002
   1.79386819186168        2.26052351134315        6.20714655446554     
   2.43691992537268        7.85004962263568        7.88427593975030     
  0.222738300781924        1.58500440363839       0.557546538269279     
   6.04060725660226        6.36556239722331        6.29083453951681     
   6.33035436817391        4.19828281385783        7.97962212277833     
   4.07522165762031        5.83019852349639       0.612602037519617     
   2.61473996998815        5.47044988519549        6.36328622326132     
   1.73223567596184        4.24072922508757       0.720486619242958     
  0.355320866022877        6.25353013519826        7.73754583737326     
   6.01261748164132        2.56031346308382        2.27214887918838     
   5.81823525184733       0.314951108237417        4.04851512044732     
   4.21834857302524        2.34397492015068        4.70212798775954     
   2.49577295850249        1.89838871753938        2.29114943801715     
   2.56704753616707        7.95536873425575        4.69780682662965     
  0.200040275340555        1.60521297664360        3.98494553770015     
   6.60689943866236        5.98483274405582        2.15662775637272     
   6.27686979804437        4.12333319856701        4.68401878664711     
   4.00938001279656        5.76028266381236        3.64971142982659     
   1.74080958473968        6.30846809947709        2.10634368510000     
   1.90010373435123        4.00653844014883        4.19880705872101     
  0.312163440287284        6.24395074467834        4.53252077960048     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.863198050640     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.63260954155247       0.313470269516862      -0.226197598923194     
 -0.761208913166893       3.384833210005700E-002 -0.627925021439098     
  0.864914202447247       0.119358550320499       0.434202774358363     
  0.271362444312113      -0.198521973515184      -0.394882252826856     
  -1.01157835416201       0.399735992869830       0.222878845479279     
  8.315240195349789E-002  -1.32214754354127       0.752823024202524     
 -0.355512031884571       0.581233076059788       0.188930724457844     
  -1.12819415843891       0.234486408834417       0.811484357262711     
 -0.127328728252281       6.805242559563089E-002  -1.94109538270559     
 -8.864976893399511E-002 -0.185074454495385       0.937350214380523     
  0.664359135187719      -0.951345835902197        2.84004713352641     
 -0.368473567685671       -2.20751661603600       0.921448865845927     
   1.44208701819364       0.195470957838484       0.868811771014804     
  -1.69155740980502      -0.170307197296458       -1.81675707741830     
  0.703272685311010       0.474638829670331      -0.839849147870307     
 -0.459901316597411      -8.773815614185901E-003  0.216935333946414     
  8.736799940643268E-002 -0.660124152445951       5.835578926844848E-003
  0.958719421983642      -0.437869832605879      -0.329266384397605     
  -1.19964256652149      -5.541063172348715E-002 -0.260171571018949     
  0.559491517207451      -0.224192330155609        1.50291655421698     
  0.280028829482527        1.81718838653601      -0.110211203187836     
 -0.466038939810944       0.844672946756855      -0.676029353904244     
  -1.29502015710233       0.746390280682032      -0.487914413189224     
  0.390911593943831       1.568248487904247E-002  0.120091176385463     
  4.061599201521623E-002  4.089646737609118E-002 -0.138778273167688     
 -0.725741481448471        1.02825445214259       0.111410653659578     
   1.37282601942916       -1.17446868175281       -1.72741362053199     
 -0.623036204244011       0.365761511302136      -0.179088100716459     
  0.236679420977168      -0.145735074626485       0.432923940851027     
 -0.407582819113840       -1.07458748836230      -0.412016112576183     
 -0.312871599074623      -0.208203915435758      -0.331926293224465     
  0.490811989001272      -0.111811891774171       0.454263566463305     
 -0.147513648881734       0.105250213794951      -0.584487464247558     
 -0.276000502550006       0.747806718025157       0.513852949736486     
 -0.431443227337189       0.153905211634631      -0.318496226261472     
  0.510746424843307      -0.699137679174486      -0.434599441688377     
  0.306591764868573       0.379752970532915       0.620416486087587     
  0.462114863515748        1.08229884908449       0.420189785901561     
 -3.887306906371028E-002  0.146785267952440      -0.887160831385519     
  0.582061916767930      -6.832630587151314E-002  0.323873784703437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.80806925806611       -20.0722531235010       -16.0603553211964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.88055643957173        4.79022640392450       -2.82602297288520     
**************************************************
     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
--------------------------------------------------
  3.970168462547521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94779501615099       0.109898608922625       2.272733060470343E-002
  2.987324309166118E-002   7.96344599193961      -6.720611414604383E-002
 -2.401097405531910E-002 -2.479537600358037E-002   8.04888357584915     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.17113762459844       0.211384611029615        6.43252684303852     
  0.363673630082924       0.164895869965472        6.27550165185769     
   4.40049049588272        4.06763326947814        6.29870632166092     
   3.97024581963001        7.82895170940889        2.31223763415968     
  0.383761966822955        4.22606814848241        6.20173744920449     
   7.84535220147261       0.199511634352608        2.28573231236220     
   4.10073081284505        3.93123804113499        2.12470887166343     
  0.242903019390576        4.04346414309971        2.27924736127427     
   6.17059703620964        2.15062306625004       0.386125356014705     
   2.17528772853523        2.14611647322113       0.201088026018809     
   6.15816495538081        6.24317995560197       4.150674641019959E-002
   2.19422395222793        6.11823147023254       0.176563768043065     
   6.10567176371656        2.15528009398092        4.27089145088823     
   2.32104226869306        2.06461309496860        4.40906321633565     
   6.03662013626204        6.09015951806263        4.26758929742538     
   2.19996034972044        6.00519639463217        4.21769204824194     
   6.34286589006517        1.91202222400152        6.42332268494881     
   5.61165806838267       0.195443949322272       0.620047009591762     
   4.27825469904953        2.45809092098332       1.645026307422120E-002
   1.75393265129949        2.28415317609540        6.22590969688829     
   2.45106496358134        7.88637743789061        7.86802191895693     
  0.251272957126051        1.57105899676004       0.543452797515468     
   6.02724800489459        6.29769394791373        6.26595519093122     
   6.31818328450919        4.17804032598869        7.98109536600624     
   4.12006591943842        5.79544748328433       0.628026026030672     
   2.59062487106342        5.45246992792255        6.36924067158187     
   1.73023769665015        4.31190319530861       0.744181493432563     
  0.286185831303146        6.26703248455851        7.74074060482777     
   6.01091243634019        2.55770599110866        2.28111093228211     
   5.77722850379718       0.331932977551475        4.04304512397069     
   4.23862135663505        2.34270745126758        4.70882749583948     
   2.53932671875647        1.92546304410343        2.32294098895265     
   2.57556760027571        7.93152498523901        4.67414358138477     
  0.159480040898087        1.58473171801491        3.99409141063517     
   6.65809787187060        5.98997212138797        2.15313660004095     
   6.31208934479051        4.13754208635299        4.63261705019092     
   4.02808318808985        5.71913908518770        3.62377829661818     
   1.76955006634336        6.28596239677785        2.14104370265922     
   1.89117692751539        3.98642492425419        4.21011909432448     
  0.306637070202022        6.27006474729777        4.55175809344501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.590834018803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.58967107404821       0.413197868402164      -0.222086976995159     
 -0.786273830264186       0.196151721549007      -0.493994564394239     
   1.06531417034246       0.216991250639286       0.355540307912798     
  7.531570847852175E-002 -8.725254176947331E-002 -0.450621175741181     
  -1.22630616833029       0.501200827964897       0.241546201413712     
  0.260647443694690       -1.49404702844845       0.564761042527656     
 -0.307600738906306       0.348350621641682       7.533101528802000E-002
  -1.35671547736857       0.245077401226409       0.944139104004363     
  0.407486970666337       0.383138075928473       -1.94737564798126     
 -6.943250070828441E-002 -0.205577923043080       0.948462104465319     
  0.664090922978844       -1.46287423290476        2.83690722754345     
 -0.353270280117850       -1.78563001746819       0.798365547532316     
   1.08945547452747       0.274622775221243        1.10364716687122     
  -1.39254645071262      -9.914609177387870E-002  -1.66316869901671     
  0.818361484690656       0.289612443608756      -0.789127040577537     
 -0.504161453086211      -0.294310179961248       2.153870702352900E-002
  0.191541975761037      -0.697171820585257      -0.175359302375076     
  0.780845898337956      -0.293770922870204      -0.261175304962752     
  -1.50205033018313      -0.163147712810522      -5.515355342969937E-002
  0.798396345950478      -0.478736286738429        1.17017921733170     
  0.233062064302048        1.10239186870203       1.725573295164667E-002
 -0.720440764177428       0.926288414938603      -0.461337638487175     
  -1.41126121342687       0.948793934723914      -0.403790405775208     
  0.487498957562490      -7.796030205787542E-004  0.169918716753297     
 -0.276517795176696       0.482786412975900      -0.448054318544884     
 -0.638996661072492        1.13450964723191       0.131038846740405     
   1.43645447898469       -1.69303851622516       -1.98396116108145     
 -2.985570361476123E-002  0.422209874987990       2.802647927893651E-002
  0.338632915963318      -0.336274924930845       0.118159918041783     
 -0.272272861427373       -1.39026474085152      -0.407056820682441     
 -0.390956525726943      -0.146588000180493      -0.293838446525538     
  0.275032177804219      -0.250575415218825       0.225702974421256     
 -8.814398651047059E-002  0.316887136240636      -0.424016833845771     
 -0.177110025281075       0.834895786675573       0.532973944495038     
 -0.573844120374876       0.241209388210365      -0.277884905722259     
  0.441152653964812      -0.968667837239584      -0.270387337740349     
  0.113689096112565       0.735237655996301       0.986718052319656     
  0.356350636368324        1.45981905985401       0.337379738675004     
 -6.932454664753265E-002  0.432676706042023      -0.882673389378355     
  0.725236170302641      -0.104533436971587       0.267944507290857     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9502834451431       -18.5134021217607       -16.0032632777193     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.26633494912502        7.47280433826068      -0.808897603125423     
**************************************************
     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
--------------------------------------------------
  3.970168462547521E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95762637144676       9.526581170217852E-002  1.155915516295702E-002
  2.988891704952296E-002   7.96441548536446      -7.126492195841266E-002
 -2.402345435020410E-002 -2.480826401068384E-002   8.05306718124057     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.18872355689434       0.195799992112357        6.40849503955282     
  0.368387715537972       0.161261477881093        6.27123805680095     
   4.39661706787734        4.06220122521191        6.29305238555937     
   3.99057802566849        7.80649697148036        2.31272581133007     
  0.376901273967342        4.22410126820277        6.20434847046448     
   7.84311993037532       0.201293993197959        2.28450005195719     
   4.10699918837781        3.93465267649166        2.13142673611009     
  0.255090136410107        4.04113776796558        2.27982344882401     
   6.13939816644818        2.12094982020185       0.371069809349530     
   2.18564332083662        2.13440597405710       0.197690172104555     
   6.18700008976102        6.25404475314901       2.519668917073949E-002
   2.18977003168164        6.11806571560455       0.190201613338742     
   6.12942596586454        2.15969420608041        4.25114901063197     
   2.31091623485830        2.06650453739482        4.40808050061225     
   6.04963452115844        6.09761123037910        4.23296811662920     
   2.20307686528960        6.01360555901394        4.23285027301896     
   6.33154332911671        1.88441759867521        6.43961525832766     
   5.65337630934334       0.172081445344012       0.599499046808352     
   4.24434921918516        2.42259743363444        8.02814131581480     
   1.72315122343387        2.29716006056688        6.25782409567100     
   2.47374675308843        7.93473245217404        7.84995084274215     
  0.266117440744207        1.57004807104817       0.524394692820420     
   5.99197052908582        6.24102537763435        6.22863006326006     
   6.31109064633333        4.16034824235429        7.97974239995799     
   4.15761745862370        5.76823365911459       0.639636113607048     
   2.55511155653739        5.44987940536845        6.37388401177101     
   1.75008106663561        4.35879713758689       0.741967975506569     
  0.218034430707587        6.28705516867969        7.74371674469123     
   6.01261885620197        2.55059234396862        2.28350017057903     
   5.72955405293383       0.321074657309200        4.03142193350968     
   4.25313926363653        2.33715299052106        4.70942090903488     
   2.58822034207746        1.94765179499563        2.35903211155173     
   2.57873687773030        7.91215688648565        4.64320454033158     
  0.115930308332860        1.57078186178157        4.00900822263670     
   6.69696125548002        5.99520704143413        2.14824545117127     
   6.35533870519317        4.13889957511867        4.57854398671843     
   4.05383396006452        5.69035722414544        3.61446393596748     
   1.80106569336473        6.28698963326387        2.17554222469152     
   1.88116731098912        3.97566417245493        4.20653180876197     
  0.304043896298171        6.29679952419247        4.56986624768582     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.548982725093     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.49460591450030       0.491402774165793      -0.240536712242388     
 -0.743496936099414       0.361994609270586      -0.288038425076025     
   1.08501347834420       0.365077065838491       0.280748779645135     
 -0.109056217929922       2.192700975221462E-002 -0.522757668448144     
  -1.31343817506803       0.544240248732642       0.270607482985090     
  0.397645574396670       -1.54143521053114       0.290716912742175     
 -0.229098091552528       0.153024747501904      -3.048990399539971E-004
  -1.37740627245384       0.309812134551635       0.825514012738196     
  0.826428393342026       0.671151127798358       -1.83691609345265     
 -9.117893403748076E-002 -0.295759447734349       0.918477200005337     
  0.445664996826019       -1.87580703517581        2.44594669627435     
 -0.154361635870179      -0.973898943997667       0.546628860462980     
  0.529580241025883       7.093977976706931E-002   1.24275560542390     
  -1.02614880297481      -6.681454791328309E-002  -1.35918807182352     
  0.914117046907989       0.107889091317037      -0.643383122445045     
 -0.488501189466669      -0.513563185719937      -0.134500914686019     
  0.237838934238223      -0.665811266735398      -0.339004826286663     
  0.568143619872898      -0.135664259499650      -0.148538969044473     
  -1.54092165786084      -0.237689341739382       0.155950027067670     
  0.949856113018248      -0.569592405994314       0.617045169984238     
  8.301615776917008E-002  0.287936489327490       0.186267655910190     
 -0.762199222068990       0.921964313903106      -0.136089334971089     
  -1.39528061740956        1.02002724581249      -7.926998168122722E-002
  0.543201581012744      -1.746162974169183E-002  0.177010720671213     
 -0.330742104706670       0.805796859422428      -0.662084191224773     
 -0.431224014562835        1.09313126658330       6.575926212944758E-002
   1.12738866429810       -2.07133879821428       -1.77845777813447     
  0.318809396812681       0.385023762711640       0.183958847930114     
  0.406833363728111      -0.466932770706457      -0.196177321945565     
  1.471984285886751E-002  -1.31409715814393      -0.337632410897928     
 -0.359847260353512      -1.781848989723172E-002 -0.236557776054426     
 -2.872261154936113E-002 -0.358746951744258      -3.065141082721309E-002
 -4.980874273070511E-002  0.525863794653747      -0.264390552910352     
 -8.133301953286452E-003  0.889435090603778       0.513151331455503     
 -0.612572982704830       0.229347964671012      -0.175883191927976     
  0.394301732378944       -1.06828837159379      -0.139875892791857     
 -0.123679140148430       0.934857916180876        1.23570865659956     
  0.211615844826253        1.52723568037238       0.193566007137491     
 -0.128640778461012       0.615966382132471      -0.814740181929064     
  0.764570034426664      -0.171383817772758       0.182075731536404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.5844214179083       -19.0933967366380       -18.0579799612379     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.44035673693491        9.48563196836167        2.77049284075646     
**************************************************
     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
--------------------------------------------------
  4.149738049541375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96784153028593       8.106445206368272E-002  3.218211031899759E-003
  2.988982737044497E-002   7.96351173528210      -7.270448221832830E-002
 -2.403517559826410E-002 -2.482036817397866E-002   8.05699634131784     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.20816855990975       0.179796688005608        6.38596761396967     
  0.372043058272923       0.158521028926366        6.26673140269662     
   4.39460072055999        4.05681379774529        6.29053194452766     
   4.01137552231667        7.78113393181767        2.31658078570642     
  0.368347005837327        4.22161363637655        6.20758124516188     
   7.84191442893375       0.199794845932420        2.28626748697816     
   4.11279786470691        3.93711839605523        2.14039432331602     
  0.264752004627975        4.03901090859383        2.28203290047175     
   6.11079136931522        2.09306303829357       0.350530726791268     
   2.19743601554188        2.12157202467605       0.196612205251139     
   6.21620702130546        6.25591085114265       2.336294049507766E-002
   2.18682517094825        6.11232278850137       0.208981062215242     
   6.15593300962893        2.16117351374702        4.23765246142152     
   2.29591950781863        2.06735782983673        4.40340238864129     
   6.06580541556052        6.10376910104010        4.19909980878893     
   2.20368477728585        6.02029922084446        4.24971638700601     
   6.32497080419114        1.84685142189847        6.45593486788548     
   5.70084371369829       0.148398664634966       0.581297317292570     
   4.21369934315573        2.40598245961457        7.99976517650296     
   1.70375301443620        2.30010173231647        6.29873275489131     
   2.46849206083591       1.910388143246108E-002   7.90675467458029     
  0.269739621225526        1.57812572323888       0.506863174981219     
   5.94045184701671        6.19472569352302        6.18943944756237     
   6.31188901048992        4.14334979970859        7.98294958123961     
   4.18648873459360        5.75139156705241       0.647642007097031     
   2.51265282379777        5.45877139654307        6.38381507661383     
   1.78853247567177        4.37243864232146       0.718511128790538     
  0.156350497508512        6.30929961139059        7.74904257521878     
   6.01898227524937        2.53606940208793        2.28044599384633     
   5.68328886456895       0.288072356744413        4.01974356283297     
   4.26066687062705        2.33038459284555        4.70879127747616     
   2.63667517118277        1.96570323320541        2.39605443795247     
   2.58170736497592        7.89841924734836        4.61153255856809     
  7.153282834391492E-002   1.56971149808928        4.02990655204497     
   6.72236157833138        5.99932615865901        2.15202753200166     
   6.40412679044454        4.12981883496235        4.52945926881640     
   4.07886461383835        5.67921101026297        3.63237220773090     
   1.83629290967342        6.30731730810769        2.21292494561061     
   1.87070736152917        3.97261983461231        4.19165560229487     
  0.308870072907704        6.32211858801611        4.59120660513166     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.702154206330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.34490231352409       0.502209644282026      -0.273847726438354     
 -0.638707561197096       0.520523000259807      -4.338264210506083E-002
  0.948561394035481       0.528656426531308       0.218369275577993     
 -0.307079222340554       0.168494450451383      -0.633784040969404     
  -1.28750362133496       0.533061923975284       0.320237375563670     
  0.504393269091541       -1.46988571799129       1.116981213964547E-002
 -0.122690563570390       4.421225365385334E-002 -1.983946256328898E-002
  -1.28709689988965       0.365888241398700       0.554518043230454     
   1.12010467634481       0.894846664373785       -1.59002798663671     
 -0.194613992858734      -0.368118148910137       0.903307836500498     
 -1.489380563223147E-002  -2.15102572921788        1.89031181201900     
  0.123257174180715      -0.148139519250442       0.216844490697287     
 -0.191193446962969      -0.171429744995863        1.29138022074556     
 -0.615429658730167      -8.113207946657958E-002  -1.01521136103266     
  0.981128323788585      -6.888235980065543E-002 -0.404768218468447     
 -0.398934044450662      -0.622849333807340      -0.208911362713348     
  0.214993785817362      -0.567198785090790      -0.487218166500467     
  0.356083950219095       2.171764245678480E-002 -2.340091227386361E-002
  -1.29257009721507      -0.232449486051180       0.313834950991323     
  0.972987992820426      -0.493897430252752      -1.811024003787028E-003
 -0.103453674384235      -0.404300344101278       0.359679484880257     
 -0.636442078849361       0.872258882489775       0.202394219251513     
  -1.22155026919989        1.01594967716682       0.260502501322648     
  0.544470039662358      -5.149162571279402E-002  0.135831122573302     
 -0.236049143323982       0.968988949865864      -0.730266245967745     
 -0.166723607313070       0.963957649597899      -8.493617626839409E-002
  0.614776818970248       -2.26750506026113       -1.21758655590798     
  0.588618741657302       0.267438029581252       0.300534910875086     
  0.418226987416711      -0.526328325892005      -0.431924941696547     
  0.421029311648817      -0.998605043492487      -0.206838031093579     
 -0.245603902924890       0.128088719560030      -0.167504269477994     
 -0.355785358550647      -0.447684856467442      -0.318934322614751     
 -6.126565337799652E-002  0.741901242641004      -8.810964719363192E-002
  0.296140877478120       0.844364645478741       0.426607073622219     
 -0.553378089816703       0.147629681376524      -1.769986204417725E-002
  0.360805016930250       -1.04080525453278      -3.040890482113026E-002
 -0.326560713945446       0.856423597125784        1.25116055140638     
  1.652780783740443E-003   1.29985170355743      -8.032933741971311E-002
 -0.187295292132920       0.691032461927795      -0.674315753817932     
  0.656332194636863      -0.264745992373960       6.646168833188021E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.4627786034384       -20.5241594233821       -21.4014520355095     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.08528602758698        10.0581411042848        6.24361677818942     
**************************************************
     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
--------------------------------------------------
  4.149738049541375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01639436012085       4.197990129184864E-003 -6.288505599068867E-003
  2.983707063091123E-002   7.95707341844887      -6.302432706926236E-002
 -2.404631552741284E-002 -2.483187202764498E-002   8.06073063349369     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.34059759495295       8.459603829485758E-002   6.23341811157412     
  0.365084679783047       0.161960459048496        6.23823197845586     
   4.38181600747404        4.06182234700640        6.31395592871236     
   4.13415936219287        7.64721453227598        2.33479961088450     
  0.278936644909215        4.19911417387080        6.24855801158423     
   7.85602908728047       0.158152756237520        2.31444532710346     
   4.14517506722723        3.94719073021634        2.20556350471956     
  0.280187355674367        4.02305984863842        2.28971696835537     
   6.06317038046583        1.98610677754845       0.184514424919892     
   2.18677327660408        2.02692685411107       0.249739084561979     
   6.29011853397299        6.07522356846521       0.196558384974243     
   2.19857560021257        6.11502265808878       0.353402388974740     
   6.21110074033624        2.11643065408239        4.28662967624887     
   2.18726151917013        2.06027930173297        4.32031412562706     
   6.22077903082464        6.07149692307838        4.08031483231870     
   2.18823059771326        6.03444388027202        4.37617518339202     
   6.34382988934746        1.51698727624159        6.41132495134797     
   5.95962559188775       4.300369945698940E-002  0.580913613980219     
   3.96301118692365        2.32666732894004        7.96157589480798     
   1.81970383452664        2.25273691134804        6.27570416629485     
   2.49400129033049       8.746209690806518E-002   7.96563837244286     
  0.275376876229706        1.80271642467213       0.568314077289229     
   5.55555120649268        6.14783124980689        6.00829328098201     
   6.48222372682837        4.09288052349082        7.95769851576507     
   4.37604206162647        5.88140471296144       0.622760274652283     
   2.34541964381639        5.75414285502319        6.40038741762460     
   2.06987222916447        3.89884639452287       0.478859840339271     
  5.883777071323816E-002   6.46129023483269        7.87725392228043     
   6.10010090967356        2.31917038562482        2.07287285060025     
   5.76978526494744        7.86375550541872        3.93752064360807     
   4.33113357028672        2.37754247113801        4.71929694893119     
   2.72243574774699        1.94600503015877        2.42558160543484     
   2.50890108946170       0.115273894027958        4.56508727621150     
  9.278982119473972E-002   1.67001807905909        4.17774896430161     
   6.75109509594425        5.97751757543740        2.34245079585037     
   6.77844029806645        4.02385876451389        4.28190701127467     
   4.16293528419833        5.69069405087545        4.04246501324575     
   1.96489079340170        6.60632197253303        2.24410223899298     
   1.77446232940101        4.15177669681598        3.98814376693330     
  0.251164607952663        6.37707910897027        4.66464908215272     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.498206683231     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.979988687908372       0.456444064017104       0.561192021338637     
  0.480301101123614       0.469297539053266        1.02152828315618     
 -0.867403645903028       0.961174912331270       0.316400413360108     
 -0.965030095752787        1.62399845953080       -1.02294356565251     
  0.449780800578665       0.259238328252788       0.272582971371427     
  0.911004916104643      -9.698893852050086E-002 -0.867965612008164     
 -8.083064275166740E-002 -0.963349691424963      -7.473875131509479E-002
  -1.11718323554880      -0.599530835910344      -0.858953537007889     
   1.21920667407787       0.214818657998215       0.715568738523479     
 -0.301832562920977      -0.680200072965943      -5.965877810877498E-002
 -0.591960556017407       0.224070811645537      -0.135141816260746     
 -2.081662606440196E-002  0.275271075944506       -1.55492587297051     
  6.221757218766794E-003 -0.379915318585599       0.199331087342777     
  0.520925548560274      -3.273612402238058E-002 -7.702924121972557E-003
  9.537477288624513E-002  -1.58860119484054        2.67251960468537     
  6.075706254848157E-002  0.733337967969410      -0.339628641382444     
 -4.456315105633438E-002  0.670722413719040      -0.517638850527967     
 -0.428947693050057       0.102526917699038       0.262287004707218     
   2.15004968888045       9.265507277385698E-002  7.526609914013477E-002
 -0.214071034872788       0.414043869359383      -0.189805998037347     
 -0.199153338605755       0.125014266080908       0.207749165740533     
  0.387865788190664      -1.385346042773333E-002  0.196204846421754     
   1.68291995354766      -0.544245364261289       0.474080565925346     
 -0.192471371534073      -0.248542808408297      -0.425410169308420     
 -0.584993299228677      -0.912551513421331       0.379889553441963     
  0.282804468489635      -0.545345774669854      -0.151000605916014     
 -0.645455704566102        1.94282159615265       0.922711405172912     
  0.544442966253449       -1.05112996489284       0.342800222040643     
 -0.555094235646365       0.352104330615334       0.804801904603896     
  0.748786228117263        1.75905489317224       3.809974824312662E-002
 -7.888634649493043E-002  0.180869461508693      -0.729711232476445     
 -0.414264647116749      -1.227831996965787E-002 -0.472731954168249     
  6.822817807855280E-002 -0.676857372817511       0.334562345283776     
  6.127532014769903E-002  0.197924830540054      -0.624850635452651     
  1.842483572686909E-002 -0.598207235899877      -0.916024506932026     
 -0.744049485785760       0.520822933098165       0.605484778368614     
  -1.41208220375411      -0.697732482421760       -1.52349570774071     
 -0.405351392042112       -1.06024557802129      -0.205880103921168     
  0.720492197368110      -0.558576105322193       0.468529652904912     
  0.411340833097779      -0.352678851855281      -0.180290956498378     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3276788083513       -26.2160595070210       -30.1018096325859     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.13901962274403        6.65630850031214        17.6159900770579     
**************************************************
     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
--------------------------------------------------
  4.149738049541375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02093901458651      -7.499060749419342E-003 -2.755214723452908E-003
  2.983141945426203E-002   7.95436602605450      -6.451748197609762E-002
 -2.403013130211673E-002 -2.481515908836868E-002   8.05530540814303     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35744604278176       7.123199381096081E-002   6.20958345265205     
  0.365553676523831       0.165115568843976        6.23664689265045     
   4.37615217705034        4.06598708552796        6.31705769963598     
   4.14528716996519        7.63353600591092        2.32745748361616     
  0.266687196699024        4.19459949118496        6.25035142976103     
   7.85892452277728       0.148635437386930        2.31714557506299     
   4.14916069377915        3.94594385137092        2.21454901649785     
  0.274790651563016        4.01505977843429        2.28356904363525     
   6.07688934451844        1.97364696828921       0.168880785738519     
   2.16912425293122        2.00494147303265       0.261893067660684     
   6.28293889603292        6.03233945464866       0.232254367001363     
   2.20436593704009        6.11569936718540       0.356064615175110     
   6.20492418300149        2.09906487652931        4.29932085319815     
   2.17611395048885        2.05396558745446        4.29825226393564     
   6.24914300492095        6.04052076368164        4.09441385967336     
   2.19209237520061        6.04093508598474        4.39195433698751     
   6.34378454081738        1.47745963827858        6.37193456317195     
   5.97446426473811       2.096748010845353E-002  0.606732453030975     
   4.00844845455166        2.32935805314216        7.96569568974914     
   1.83988194262938        2.26387736764299        6.21331637686756     
   2.47140794542620       9.401637554149146E-002   8.00436815053401     
  0.316305958291637        1.84456897015546       0.598294520482307     
   5.55802678224495        6.13378690531259        6.00097567255352     
   6.50467072584500        4.09709244048075        7.93564718652367     
   4.40450449648713        5.89028262710249       0.633368584071458     
   2.33922557504913        5.79487849726149        6.38059348848934     
   2.08278873352675        3.83437593716293       0.478967793012436     
  7.835517306940598E-002   6.43907727575524        7.90374709961402     
   6.09315294082450        2.28872353357164        2.05041539764016     
   5.84202298151394        7.85582783495395        3.95122576170382     
   4.34887055820352        2.39995456871535        4.70153157788981     
   2.70567324805266        1.93416394341175        2.40072392412058     
   2.49589299127475       0.144108083672521        4.56532248384704     
  0.128959539339838        1.68983780416099        4.17359088966420     
   6.74588524281415        5.94288835939197        2.35265259096144     
   6.80374988685805        4.04634850200726        4.26041462835641     
   4.14531353581047        5.67093911500154        4.06424706556760     
   1.95749118908017        6.61075418594147        2.20574507465761     
   1.79156824889531        4.16793574246952        3.97156034324624     
  0.215599276580291        6.36385734016919        4.65451475928137     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.373532388381     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.15753187950773       0.500583892582266       0.678609417556372     
  0.536594923784942       0.220157039144214       0.903713768855600     
  -1.02756132135722       0.771558560046617       0.286998331014551     
 -0.798367859792027        1.74116537139794      -0.754701508773144     
  0.650710662764427       0.314651709306792       9.854796980773685E-002
  0.903824806340839      -0.199737675426416      -0.777331995233504     
 -0.188944552545534       -1.21761564859527      -4.992005779202269E-002
 -0.913972401699618      -0.568434969263864      -0.799255754253432     
  0.878451472784396       0.106919635824085       0.803752521942657     
  0.818935716574201      -0.571542278484959      -0.108640573042437     
  0.132509922358968       0.761454984068720      -0.341279665900651     
 -0.249887279397385       0.315739285653083       -1.70339129308630     
  0.489650678785890      -0.254785525672783      -2.404042925021360E-002
  0.552335199589282       0.214953197330193      -8.162080124544766E-002
 -0.101771464367636       -1.33477006651571        2.53457769059695     
 -0.128578042239408       0.569308543376151      -0.606495286823457     
  0.104499238209759       0.802195092612108      -0.170523956414823     
 -0.322835452927647       0.109593490508610       9.895245962449331E-002
   1.61666419467888      -6.129353264661761E-002  9.783263068326480E-003
 -0.296427382206476       0.362706862885556       0.320775398816519     
  2.677974910522127E-002  2.000648558215121E-002 -0.120246903737023     
 -0.308873735619284      -0.228718980988416       2.317198233008768E-002
   1.69764062831222      -0.568242279267095       0.579141461342241     
 -0.260720506215157      -0.519695477177139      -0.379867628655368     
  -1.03188562840403       -1.10023489740901       0.370314970849201     
  0.323277067727910      -0.654022572649126       0.179679127285797     
 -0.574365313044113        2.74913168533466       0.815383441713215     
  0.277936300945221      -0.980487327587582       0.222255164175767     
 -0.464588662354220       0.481634696537052       0.961702319086113     
  0.258442731422493        1.43705033818456      -0.216458260268649     
 -0.329863948160704       9.334686501595063E-002 -0.725004476118732     
 -0.281968977029688      -4.274102354305253E-002 -0.217425232180247     
  0.210929432205634      -0.987658554027007       0.273868234229269     
 -0.240013013553983       0.192813790035283      -0.680317601565561     
 -3.888221739114534E-003 -0.505795971681939       -1.05024077008017     
 -0.893477515430891       0.222760186202060       0.732036377979880     
  -1.03543201147712      -0.386589095088755       -1.62159296262867     
 -0.245569051785493       -1.03280086744061       0.207511185342270     
  0.668713046754950      -0.664152134142913       0.397085322165053     
  0.697817655412441      -0.115183636500356      -1.542783054607753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.4937459314775       -22.2061070855482       -28.4677119580946     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.74388753041671        7.39530195105077        15.8441673989626     
**************************************************
     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
--------------------------------------------------
  4.149738049541375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94576046663226       7.568268715567697E-002 -0.152135750158825     
  2.976644653569691E-002   7.88414618427333      -0.130703104421558     
 -2.400023102958880E-002 -2.478428201990413E-002   8.04528233233465     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.32522596373385       4.342354777772270E-002   6.36342320639678     
  0.396631197692852       0.113537190210428        6.37865670702045     
   4.57926259000435        4.07569024020096        6.13812352813013     
   4.08200887682268       4.531980393820157E-002   2.28210337868597     
  0.590078784136712        4.08092265661091        6.08715543999125     
  0.150567347569587        7.75215690356882        2.16398030739817     
   4.13284913169099        3.84197900214040        2.02293776445628     
  0.179297882900633        3.71713285417369        2.29889891794181     
   6.30926850600498        2.02986083076501       0.377368050909337     
   2.22643683464141        2.06357274975079       0.223245221115453     
   6.33669575869562        5.95554968950903       0.181594635891007     
   2.23750414268810        5.89029393255503       0.303589847523711     
   6.29376808181373        1.88405823985143        4.33293691977195     
   2.29689034053959        2.02244630622887        4.31194166436916     
   6.25851246413435        5.91203332562564        4.15773039134129     
   2.22695554809738        5.95168549931536        4.23911506308967     
   6.40245563462044        1.53793702504529        6.25719471636991     
   6.15345182965982       0.157697293081515       0.741681236479401     
   4.28912321178091        2.08523893489135      -3.062154327996805E-002
   1.80351573073025        2.03254368662076        6.37627106795776     
   2.39980600731472        7.75447644451911      -0.110692277959976     
  0.354558646726723        1.80278377431914       0.731232162610795     
   5.96623992858225        6.26805500057752        6.03337561051353     
   6.44083138268901        3.98327962769365      -0.110974547041741     
   4.31087139128547        5.73324894639029       0.566940699150388     
   2.50719204497448        5.41734673732307        6.08673340816499     
   2.01851242585083        4.03386596359591       0.512166656938108     
  0.352836510669466        6.23166211727997       7.424375570379783E-002
   5.95346292116435        2.45399800960084        2.15460620304777     
   6.12490404794966        7.90931883489145        3.81148324392517     
   4.38636624443172        2.12650994730042        4.75780824818943     
   2.60749105744563        1.73902571593147        2.09251692577710     
   2.66737863982107        7.84923960709335        4.59265330727977     
  0.426813036325539        1.74452136360752        3.84355614640682     
   6.71064709492323        5.55775971121097        2.35838783253843     
   6.53009406822508        4.07211456647828        4.63741076489046     
   4.10156841162243        5.66280104741813        3.95220021104232     
   2.01623604869578        6.49419941572174        2.33289223212405     
   2.03412927054878        4.21353116361642        3.81817837418061     
  0.441325124632165        6.14301312295993        4.72156643847541     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.722783261488     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.319756205933607       0.799488574006338       2.449560438082162E-003
  0.111419541188096       -1.01642084463896       0.416718835204355     
  4.454619307423820E-003 -0.174441670176908       0.347861408941756     
  0.496002325948696       -1.33390303476102       0.181085176497043     
 -0.984333946349328       0.367267534079863        1.23916515722015     
  7.799216401676440E-002  0.385500412357322       0.719177385605652     
 -0.246877726973296        1.20589126976711       0.806006080733205     
  0.524049054192416       9.826814131930724E-002 -0.165126725069210     
 -0.600420534098439      -1.475853981394592E-002  -2.73037969412332     
  0.645069616650070       -1.39563306474087       0.180626945085729     
 -0.291977626633302       2.710745624187669E-002  3.300998603030464E-002
  0.593123912995448        1.24942864189226      -0.455849202791865     
 -4.438552811430069E-002  0.975758949654691      -0.571532647969315     
  0.930986219975098      -0.658996364797562      -0.124548710502488     
 -3.603540019477894E-002   1.03266426644310       2.836919134266505E-003
   2.06936359829128        1.54815237498013      -0.307137415019472     
  0.742452136482735       0.303307874477685        1.05795242283882     
 -0.727806124940674       -1.16066864943574      -0.378961475347220     
 -0.327220626260867       0.584678142584161      -0.104010159247024     
  0.303990275026441       0.954002365113667      -0.408761798863847     
  0.813471684537341       0.787888346060379      -0.358666345191243     
 -0.944127227748654      -5.951911414114140E-002 -0.364886200663610     
 -1.486657743217932E-002 -0.352301234203249       0.697312862427744     
  0.233676385939945      -0.169453872004128      -0.179553296791416     
 -0.295962108558358       0.261272424876752      -0.346001837017070     
  0.564260199947522       0.182462047362180       0.869358288701415     
  6.914651570372464E-002 -0.596531453184569       0.237122370315283     
 -0.770286842224594      -0.489103000074964      -0.511651381154520     
  0.321021442899245      -0.243662109425567        1.42046694850998     
 -0.210702039460216      -0.765389138272553      -0.675475026282256     
  -1.18614973730890       0.321321007783022      -0.902877319245665     
  0.263164071295126        1.02982046224901        1.17719203600642     
 -0.517847449808574       0.102696069387166      -0.208422720921167     
  -1.24907509021677       0.348536105459746       0.917083917866034     
 -0.516473167630102       0.657237104169306      -0.530903553834200     
  5.643416559082873E-002  -1.12125301397770      -0.238636949394194     
  0.696886962818664      -0.199041809187373      -0.520582485911434     
  0.752977124308822      -0.832635886522375       0.120530934729353     
 -0.677872867667632       -3.00186573977287      -0.234629138537681     
 -0.341460047418783       0.420539229395750      -0.150723990429746     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.0644684579126        26.3638720375905       -9.70403919927250     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.2908145098841        17.9592107335231        25.1236675263113     
**************************************************
     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
--------------------------------------------------
  4.149738049541375E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95753540447730       0.130432488826518      -7.041523017732264E-002
  2.935618526693841E-002   8.08865225310294       0.263788035199920     
 -2.380253271353895E-002 -2.458012520239523E-002   7.97901052188404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.42681028354253       0.204113681035549        6.26961270384879     
  0.409767363868848       9.298232756045813E-002   6.34891770257118     
   4.41717055123665        4.02137634780771        6.48732479438815     
   4.22815290792238        7.88413377795361        2.50409192040609     
  0.426872704880550        4.12451331456036        6.56253843854477     
  0.212651999353340        7.94257265614522        2.60290916131723     
   4.31743095765201        3.88167868963041        2.65040054090665     
  0.239324544268163        3.96265091540364        2.56327117924840     
   6.35680970997397        2.16150124585600       0.431004462175683     
   2.42859091908958        2.04697274089252       0.429280304035558     
   6.31850139337594        6.17659845908408       0.595023585023533     
   2.42279198687737        6.02067018365512       0.594898166674107     
   6.43175718322176        1.96260811324041        4.29444696096415     
   2.33049205921546        2.08352381539923        4.29388892741826     
   6.25021198870998        6.29242213880654        4.57270897373259     
   2.28913274961351        6.07246464590405        4.60348029977433     
   6.62250417890173        1.64522284834169        6.37491047899434     
   6.12329833686860        7.91692147142067       0.930299131915198     
   4.35066640411730        2.09176488117852        7.81162482177683     
   2.07695463289918        2.48587344583736        6.53176274014647     
   2.57655163219436        7.87498917303087       0.318986779964077     
  0.410090716506764        1.90000120219672       0.683370094145204     
   6.09285970025170        6.52925008010409        6.57464505467676     
   6.62322312519251        4.17256297896820       0.323033286958417     
   4.29899791172593        5.80430375204055        1.12889347137137     
   2.64353760505713        5.57831407126411        6.46135254124104     
   2.04949399543931        4.16178590509342       0.904009821867041     
  0.556279556120896        6.15906216643502       0.346926239010463     
   6.04846757121717        2.50246712982695        2.41786824944177     
   6.10575200415117       0.139317700236768        3.75237889504035     
   4.29239607338767        2.35763213024889        4.75736861638046     
   3.01443671287260        1.64213798133866        2.19500555276801     
   2.64020916285349        7.99962350384897        5.08997395191507     
  0.480892041837210        1.62072246180708        3.96440437623197     
   6.68418167310663        5.66670083070435        2.48443390717865     
   6.51180823226290        3.83655662617499        4.93662951549839     
   4.24883030664798        6.01103943395325        4.11617023865192     
   1.97369339410864        6.63583780289812        2.84944573519295     
   2.22165304927628        4.09267420653656        4.05372572361633     
  0.348862164488823        6.28697886307088        5.04069865322928     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.224828047663     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.375469051331079      -0.103359495682346       0.466052773477177     
   1.36285502439946       -1.17223024192211       0.752783623298512     
  0.270537192400013       0.331459984459047      -0.414762088218591     
  0.237332851279823       -1.10852487220894       7.394894861381071E-002
 -0.195666111170772       0.684997407693012       0.964231388744519     
 -0.302916042015420       0.265051112384901      -0.672491121276844     
 -0.849459302704997        1.71476796667088      -0.352506517572313     
  0.640186070109700      -0.664035167155833       -1.09583281182989     
  0.265888809062501      -0.344738703720905      -0.574912505293365     
 -0.541418056087338       0.232657228069717      -0.761372619959953     
  0.536098020427896       -2.66172509567633      -0.719651227187586     
 -0.412747589942630      -0.385736232579099      -0.263291629134662     
 -0.982382235915885        1.21733674233958        1.01983131064536     
   1.02376680575747      -0.864606243737172        1.00057973321435     
  0.330321828117170       -1.25367032399002      -9.260613236238775E-002
  0.984418048323101       0.570255392858349       0.421584169506741     
 -0.282632881854503      -0.178270717655779      -0.518668997700030     
  0.215888209021431        2.15380927910861       0.399790898369321     
  0.207411474946320       0.231610730533327        1.04012038595810     
 -0.206752125854838      -0.765946785099305      -0.342440530009441     
  0.446619242721258        1.35877710261283      -0.370056572588445     
 -2.646706114460884E-002 -0.757820993375902       0.514795195274723     
 -0.427319111340366      -0.321785720720514       0.423307943693308     
 -0.479968611938383       0.421634811171394       -1.11520461157981     
 -2.993727191213902E-002 -9.734876745947839E-002 -0.803618527252045     
 -8.076013597717334E-002 -0.162267295052591       3.144871520177345E-002
  0.768266472188634      -0.977758555494436       0.251666162862426     
  -1.34851067597883       0.758443058671951      -0.325847102072655     
   1.19404567986670      -0.851031116378203      -1.426515108949030E-002
  0.235637831105633       0.568736925068207       0.661174001159153     
 -0.188538478887140      -0.640698371720877      -0.425286851816242     
  -1.26668897077318        1.58236424540618       0.883841110803159     
 -0.594954672531724       0.652112893754824      -0.178994155835180     
 -0.388131291633692       0.436511419599988       0.328545123247955     
 -0.518200039665129        1.55775512937764       0.698729899496964     
  0.374808280273890       0.324115313795923      -0.739434747547841     
 -4.786499758012186E-002 -0.690092414102379       0.741235511575470     
  0.416645204669672      -0.722764592245841      -0.783605036605891     
 -0.637354903482141      -6.088022305818801E-002  0.311208092067901     
  0.633502631938117      -0.280015854182398      -0.413012002955339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.8612859508231       -11.0361379513741       -25.9567546244212     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -30.8938241631444       -18.6220647460153        6.12892077929122     
**************************************************
     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
--------------------------------------------------
  4.167622179877896E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96007356788667       0.134355604984860      -7.989654651416736E-002
  2.934486876501933E-002   8.08848096922090       0.267381395467370     
 -2.376843676663592E-002 -2.454491539317456E-002   7.96758098533428     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.43771894190245       0.214033621276699        6.25807497101392     
  0.410441394566291       8.391984599807625E-002   6.34717161189261     
   4.40369183253634        4.01840351812533        6.47662971666887     
   4.23455603993254        7.88778687627432        2.48546049978771     
  0.422707755250610        4.10660481936630        6.53793409792276     
  0.222702857294434        7.92567743374607        2.59773592130846     
   4.32462847480675        3.88559194595805        2.64374417326553     
  0.246003175158776        3.96601265030377        2.56362513237439     
   6.36014067366104        2.16510582581646       0.416567590750547     
   2.44493228564141        2.06974915615289       0.425972691423374     
   6.31690349406098        6.16808952399939       0.598113134478897     
   2.41564599335944        6.02573880165203       0.580785856110584     
   6.41414439626454        1.95568236426025        4.30819829459901     
   2.32124626432345        2.06415360371054        4.32525618440634     
   6.25141551502348        6.30789231257484        4.56525355095020     
   2.29181450493355        6.05224598121750        4.61087133847042     
   6.62506138806742        1.67570006973780        6.37453817225978     
   6.13325164043916        7.93895223518727       0.968268627541282     
   4.35776718350256        2.10698665101167        7.79308820677329     
   2.04478769712125        2.48508527052872        6.53399822914548     
   2.55195334836749        7.88542990548531       0.307538077478738     
  0.423651814040313        1.92206594029301       0.686672429776079     
   6.06395928477290        6.54891308577868        6.56651748284230     
   6.60190345954589        4.19716874158322       0.310509712529932     
   4.30187178786150        5.81198614746124        1.10893475333634     
   2.61361687001141        5.58320761928762        6.49582875354421     
   2.06895517894672        4.14671920536734       0.929021960246889     
  0.519587509927637        6.18277775245100       0.341627324205342     
   6.09638093682706        2.46620760360606        2.44653923948371     
   6.14209776431859       0.186675133954513        3.77544338082681     
   4.33055475012721        2.36726206163967        4.79370025242619     
   2.98597670968461        1.65218780166948        2.18631905568048     
   2.61205179465768        8.05068994391196        5.10363166734630     
  0.517384738062578        1.58197985971982        3.93248969526834     
   6.66872771766467        5.72091722856110        2.43011052664379     
   6.49898312690839        3.84197652730553        4.93724211786859     
   4.20100623274420        6.03274968069308        4.13738432555324     
   2.00960609404087        6.59818728715410        2.85759484984150     
   2.24381400976644        4.08657385262395        4.00534642011092     
  0.341452441996733        6.24478717500829        5.07793332405956     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.456099490744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.522259182850927      -0.138530586036160       0.403812145312771     
   1.32315699802863       -1.12323214202102       0.684677341697048     
  0.446120570849340       0.651435545591122      -0.340925341746372     
  0.104783310670640      -0.918129284740583       0.299267512624378     
 -0.496363627935028       0.830350367585496        1.10848778752247     
 -0.160088030650920       0.400956932199924      -0.655744369241021     
 -0.689594657771510        1.40717383847057      -0.320203215958343     
  0.490005393446215      -0.700206817118803       -1.09634059867443     
  0.473241348712444      -0.320560476402563      -0.323759252092867     
 -0.896133222561794       0.115233069298069      -0.604081337432737     
  0.459526224511093       -1.87905754337805      -0.983613434621612     
 -0.549605320008427      -0.469893450952772      -0.199798072065847     
 -0.514530217105505        1.70356801072024       0.993478703488320     
   1.25690928510382      -0.830348059940343       0.770739390919404     
  0.198989892511897       -1.15093885911314      -2.058525342904687E-002
  0.839289148866087       0.786255648316542       0.458189432301414     
 -0.125732185949471      -0.372224995757897      -0.559325980788934     
  0.205033354552463        1.66115192646114       8.430268749773305E-002
  8.579972603765208E-002  0.114366789416194        1.17549482485335     
  8.812824494267257E-002 -0.740705815232978      -0.548124506041418     
  0.522467493529724        1.22849177953986      -0.218018695669222     
 -0.157113181178724      -0.735794588837977       0.518298418502423     
 -0.348522294046814      -0.371019893516892       0.717285664943653     
 -0.435427135948506       0.221359274408785      -0.961116819073350     
  2.354549844685491E-002 -5.629779994348474E-002 -0.749938129708047     
  3.983721190358870E-002 -0.253926697039171      -0.166111719732225     
  0.719647421595954      -0.614730583035950       0.131629692391403     
  -1.09093496977278       0.540084124724945      -0.125374273044304     
  0.660084767592820      -0.261763986219718      -0.334080864075155     
 -0.100703073804654      -0.321609385007942       0.534046505385652     
 -0.592664961521439      -0.785288383779053      -0.724348348117174     
 -0.776027027250295        1.29927231455890       0.948679376914884     
 -0.439589405387439       0.526864038966286      -0.145308179222782     
 -0.764099622471807       0.738535514912349       0.547284281389373     
 -0.206554169807509        1.04748519098486        1.08391000369037     
  0.472326483328121       0.439063793015750      -0.903874443682078     
  0.399221338600198      -0.705797646954481       0.611415442681584     
 -4.418389638889986E-002 -0.411301826245418       -1.03767248648142     
 -0.672150775552905      -0.343065861911533       0.621935773468767     
  0.770829505760921      -0.226701358214514      -0.687815816006698     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.1389823885554       -15.3760246602383       -21.3940167214364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -28.7271184033504       -18.6254923243484        8.88272753834996     
**************************************************
     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
--------------------------------------------------
  4.167622179877896E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96084184495665       0.135233387124599      -8.998387965357886E-002
  2.933095161601016E-002   8.08797452982402       0.271429647231033     
 -2.373365928759627E-002 -2.450900178710404E-002   7.95592298769612     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.44533496168820       0.220889103571518        6.24643491199399     
  0.413665771786687       7.385199091334976E-002   6.34495246744738     
   4.38919149786238        4.01517204977104        6.46410038780330     
   4.23894170157244        7.88764102566395        2.46603800237450     
  0.418520189736232        4.08872595734036        6.51432966863961     
  0.233292099184460        7.90956570721494        2.59249353130247     
   4.32956396845977        3.89086935169804        2.63664521471955     
  0.253967455422716        3.96795759782417        2.56332669023959     
   6.36437741237044        2.16368836981214       0.400383403298956     
   2.45813152248595        2.09407666664731       0.420519311659465     
   6.31663545092711        6.15008376684346       0.598359480403718     
   2.40641130755112        6.02656098674170       0.566874873343345     
   6.39266511735624        1.95505648564908        4.32691396962387     
   2.31658495704328        2.04138806649846        4.36045341203328     
   6.25494321764664        6.31261469255197        4.55480393442551     
   2.29853877988403        6.03480213044421        4.62168247527283     
   6.62416548152872        1.69463433331480        6.36687723503817     
   6.14006518381409        7.98648347820334        1.00429842510490     
   4.36233524264323        2.12296770297222        7.79293180688675     
   2.01274655743353        2.47209463664911        6.53029418785682     
   2.53297184623601        7.90371584606954       0.289530901655620     
  0.436095917312286        1.93281171790851       0.697016812530226     
   6.02969498626195        6.56082862969841        6.57030362466166     
   6.57441235513012        4.22652978619861       0.288478146994573     
   4.29587511062181        5.82045138888124        1.07606889959679     
   2.58379442009496        5.58090779973444        6.52323245914799     
   2.09646541365926        4.13103114962283       0.951696507671555     
  0.470025215743500        6.21400210700777       0.335883943082785     
   6.15155852537397        2.42299012144286        2.47172585628907     
   6.17510596353904       0.218952085249994        3.80471821494640     
   4.35632455674348        2.36022813442602        4.81817992691866     
   2.94725414389936        1.67971740346935        2.19419084499070     
   2.57595682545347        8.10727722036113        5.11827686781608     
  0.545701302549550        1.55236748165054        3.90654010738642     
   6.65030445002312        5.78901184357156        2.39771054013525     
   6.49078272177247        3.85414305654293        4.92243394508015     
   4.16664121209892        6.04366606872461        4.16620936790376     
   2.04245084227761        6.54993318014793        2.85309381907555     
   2.25996404599201        4.07498823813759        3.96596508428280     
  0.340998057791134        6.19917418673878        5.10545502936838     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.668661943164     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.618726015055166      -0.182652175017809       0.433812135997110     
   1.21527821581602       -1.06484378704021       0.598992768912528     
  0.597920757329411       0.910798269964177      -0.258319888725898     
 -5.449298962046914E-002 -0.604083525762845       0.456817834731966     
 -0.760998691623029       0.958945326796139        1.17046222293997     
 -0.100680731957069       0.565858420751115      -0.597958337159708     
 -0.591171939923751        1.07530865584030      -0.303416888813773     
  0.386043048729147      -0.734206362519601       -1.02138277978810     
  0.619390510539646      -0.384483095723358      -9.797418709656693E-003
  -1.17807229998602      -0.103193874386700      -0.238125155311551     
  0.281343965522954      -0.612661071483785       -1.26548935679037     
 -0.693152803578298      -0.354729620014901      -3.669511029771934E-002
 -6.387282613605212E-002   2.03977345019981       0.854962932188623     
   1.24884880473483      -0.728750400667465       0.410255229151426     
  0.113360250842521       -1.03310466348121       0.122264199817704     
  0.499132281703222       0.839279980773039       0.331813669552482     
 -1.999748613250666E-002 -0.418411246241798      -0.556018956711268     
  0.168659285803359       0.885321353441423      -0.270113596703554     
 -4.326488594101684E-003  7.264338238938177E-002   1.15020334947970     
  0.361355026259759      -0.654868317510812      -0.709618169402719     
  0.562708732315197       0.975142719733144      -3.151834696241228E-002
 -0.272045615930835      -0.601781901462613       0.440278679488815     
 -0.241877526612367      -0.444193262285546       0.738213589797389     
 -0.344366335365836      -0.107935234486543      -0.728998042574864     
  0.178640229562959      -3.769164053279816E-002 -0.593976225787307     
  0.156743995076010      -0.322611030161797      -0.324386440330271     
  0.592391696947229      -0.306319581590128      -3.400424132941422E-002
 -0.717713961763423       0.274499932908929       5.300910301010595E-002
  0.109463583468924       0.386917003565949      -0.659499117892454     
 -0.387828401976542       -1.10742776502849       0.433219366116265     
 -0.847230258609244      -0.798949986447737      -0.886107667219973     
 -0.234681285425773       0.865788384562710       0.855674305423377     
 -0.200840261836673       0.355385106134825      -0.119031244243177     
 -0.915687790906060        1.01862106182819       0.746900582700787     
  0.108714051619711       0.393638465770838        1.46256036489840     
  0.465063961717951       0.500141953468906      -0.946907971408701     
  0.840890060853001      -0.650614974563628       0.472773904976374     
 -0.386836966768714      -0.107881927684576       -1.18023840641380     
 -0.662702042871366      -0.643434796677795       0.881057308297278     
  0.796215064304456      -0.130669737838864      -0.865241151628366     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6421503944979       -20.6956694774817       -16.9421760329190     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.2147246873243       -19.4649845574963        11.1875948858521     
**************************************************
     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
--------------------------------------------------
  4.167622179877896E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91561641284390       4.492044570600393E-002 -0.169695154334015     
  2.922078350714514E-002   8.03454968689988       0.241512252722082     
 -2.317546987999090E-002 -2.393257718183453E-002   7.76880848144812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.44412410665267       0.176854148777434        6.26276085656960     
  0.576937185034396        7.92119861342981        6.53296711837957     
   4.29080484273190        4.05253069716928        6.25993132830444     
   4.26761102807199        7.82690036859038        2.31551754292289     
  0.271646930392114        3.90267468544392        6.19935722843567     
  0.403645574247876        7.79861037835581        2.47500806883384     
   4.21615627846922        3.94369057041616        2.42850530526232     
  0.394534687300476        3.77580057143927        2.50016147140940     
   6.29795340881946        2.06764809368971       0.413894375423585     
   2.33920092552601        2.00909815849831       0.617042316938872     
   6.26657970963279        6.07562103233597       0.456859093247839     
   2.35513807576356        5.98029001514477       0.605171176391595     
   6.31799131016375        2.06467320736540        4.19345839327842     
   2.29493473898161        1.86993671919474        4.32786409262545     
   6.31065579084222        6.00870439276189        4.42983977238524     
   2.35645063890455        5.92575241551057        4.49465826551527     
   6.62884060953460        1.62316289617432        6.35912099039345     
   6.12709495154408       8.498708768390943E-002  0.590128560936759     
   4.29769482298630        2.25960314437327       0.279236040729388     
   2.02953838767316        2.09382018262784        6.46687887606942     
   2.57913175964517        7.92261594344211       0.502464313390705     
  0.426997361554866        1.76060321294651       0.997598454091662     
   5.99615481482853        6.09840899934789        6.32471353383535     
   6.61565745169729        3.84750989789850        7.67373585422036     
   4.30112781529898        5.84819591344654       0.823594617816955     
   2.30421607369991        5.49748197781691        6.53483797597265     
   2.11915769263524        4.00128282642751       0.910971148128158     
  0.379702507928512        6.21251581580453       0.458336150098902     
   6.11634286684452        2.64234455413248        2.20068226880875     
   5.96895871856742        7.95940806262452        4.35927893640786     
   4.41278051444070        2.15276886820682        4.72785975802593     
   2.63854742338298        1.50228013330625        2.51966701430316     
   2.49593953949771        7.74080180468789        4.89867880320840     
  0.224108491669482        1.95765947937173        4.27423046487384     
   6.59512357545161        5.86115101506609        2.23873330164196     
   6.35550616507083        4.12313742212786        4.51241504842052     
   4.13156091465241        5.58506640457288        4.18069082253834     
   2.25636777022202        6.33613984224837        2.53121212811839     
   2.10263008303371        4.20206269969258        4.24850214219706     
  0.313408754540579        6.19285902765398        4.64866172703648     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.371159518283     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.361080031906511       0.203815058093319       -1.13467472313102     
 -0.317515695902922       0.318751397873347      -0.473545779665257     
  0.295908031787006      -1.834688144530016E-003  9.086222598586419E-002
  0.427472719676032      -0.247354137253250        1.94403376000958     
   1.08008563389640       5.341025846818229E-002  0.799025550924059     
 -0.528438709288483      -0.441627230435187       0.860139616851444     
 -3.871888894146514E-002  0.352294317533245       0.353980318929114     
  -1.16705068150878        1.14012622244956      -0.442928573436457     
  0.889979553135417      -0.123706951708922      -0.908870551101652     
 -7.116291775261410E-002 -0.412693563224518       -1.01575282313853     
  0.885144853867117      -0.998999876656730      -0.608751802581765     
 -0.765730782505647      -0.795226268035735       8.950643720382399E-002
  -1.78035755802443      -0.966557663849708       0.942113930063888     
  0.437198435487851       3.253302600985845E-002   2.07421655667669     
  -1.01796436394845        1.07186091000621       -1.02028166132563     
  -1.22497723442483        1.71473741956330       0.400009167151483     
 -0.136986734565959      -0.242523919619393      -0.865622030590107     
 -0.478560785347730       0.202667945992018       0.195583740653396     
 -4.660864921439893E-002 -0.316067868530061      -0.208912848236058     
 -0.122897171624548      -2.560892876536412E-003  -1.00054941242563     
 -3.665632220430874E-002  0.451647766804012      -0.829098084513529     
 -0.256943831997244       3.058509284192227E-002 -5.456542507885230E-002
 -0.759091011792511       0.702666049139823       0.947717122336921     
 -0.807477984526002       0.698561883014923       0.778733104672295     
  0.448220128501298      -0.429678870855491      -0.454282853861442     
  0.655155368605848       0.267552521502649      -0.988101844083759     
  0.497216547101017      -0.110030585954474       0.541630572374379     
 -0.103584742815129       0.558437092101848      -0.112458395433811     
  2.934512559963725E-003 -0.649565277420344        1.05116310221340     
  4.688662605564123E-002 -0.420709301304527      -0.706084336781218     
 -0.813839123437915       0.287949726209665      -0.220904152021603     
  0.130126321931006       0.744050191211026       -1.19897183270882     
  0.358851730390555        1.60643495064774       0.697133965231209     
   1.85538061026195      -0.318784362349176      -0.719147928639528     
 -1.556880519208460E-002 -0.456692450262578        1.53830346092307     
  0.151954549474239      -0.188287235352563       1.566533272998789E-002
   1.60488497634225       0.365874648589410       9.027631875153751E-002
 -0.256518258712403      -0.196115689537730       6.738703219686815E-002
 -0.550695298449734       -3.71397270216029      -0.837397755111462     
   1.16257469899444       0.242278612248061       0.290264838207675     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   22.0584336299959        12.2937979592057        53.5920045171105     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.40929021344871       -15.2472168242373        11.4289615894026     
**************************************************
     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
--------------------------------------------------
  4.167622179877896E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91524361175695       3.352785491206606E-002 -0.163327254293602     
  2.923650890512759E-002   8.03166632155850       0.232604974014954     
 -2.315736926445034E-002 -2.391388524676247E-002   7.76274084975740     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.44752671097813       0.171508106212353        6.27529557663092     
  0.581745232125083        7.91621424885647        6.51577796823553     
   4.29343453764876        4.04916864592486        6.25730387441881     
   4.28231012403488        7.82459321124073        2.32598382829659     
  0.266715126340515        3.89056185199263        6.17975685313233     
  0.408536446334994        7.79435572988306        2.47287096913885     
   4.20322079673825        3.94833490664473        2.41941364776616     
  0.392372734097123        3.76466252487162        2.49926038382374     
   6.27639793159467        2.06405651906249       0.414210013661776     
   2.33913100794799        1.97439556157973       0.631744217970564     
   6.30302041911334        6.06039674065885       0.453953021039540     
   2.36549807028874        5.96261520210558       0.622918410573764     
   6.30481779920478        2.03499390535065        4.18417887559385     
   2.30211672237923        1.86640690371253        4.33669216911228     
   6.30815831257406        5.99946755387359        4.40080365137841     
   2.33158723427232        5.92983109621670        4.46923026733320     
   6.63519818721931        1.58601506427709        6.34852064591883     
   6.09797456227354       6.103302696061674E-002  0.608487523506380     
   4.28260514015634        2.23719133755185       0.265682988305498     
   2.04251413867344        2.04957474575869        6.48381767651346     
   2.54960402543503        7.90956429811263       0.506485062348503     
  0.420426832175428        1.74468309028910        1.03337924331022     
   6.01040636746184        6.07675427618017        6.36977543236848     
   6.64887060294346        3.89553406264539        7.70897679065405     
   4.26012645269211        5.81004109539733       0.809038795214265     
   2.30830151097335        5.54597344827512        6.50829407908914     
   2.09429493978643        3.97931938106314       0.946640284880154     
  0.390461164863707        6.21871146191034       0.444476851839627     
   6.13541990747161        2.60616010346895        2.19597032127841     
   5.94827716402698        7.93356149505979        4.29255967910501     
   4.44211327331470        2.19074651799570        4.73828570422530     
   2.58739537640912        1.48163065760050        2.48165191936315     
   2.51750817885906        7.75985662215210        4.88827814195006     
  0.216653597395690        1.94861288268793        4.25631055950914     
   6.60039952159200        5.80803879715318        2.25583273097561     
   6.36452148196547        4.08467065659246        4.52306623718798     
   4.15928443650934        5.56807122264947        4.12022477018497     
   2.28398234741330        6.35451409628016        2.55328874468964     
   2.09294440807245        4.22073091794260        4.21685908337941     
  0.320385812413288        6.24912483832474        4.65009603871905     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.556387295452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.209615362141197       9.539545839171318E-002  -1.09290554653126     
 -0.159859561465110       0.244277474462719      -0.339366772027776     
  0.277666241911644       0.267472934755452       8.430153024699298E-002
  0.227451881350323      -0.348958520430404        1.88556454610470     
   1.03352818256710       8.715518555413755E-002  0.980307305483581     
 -0.518636821128841      -0.305459594061985       0.817822371431142     
  0.210532913822633       0.180375566208229       0.325430258992240     
  -1.41889858408418       0.998300978251902      -0.547225416178866     
   1.30117919446792      -6.278476265871444E-002 -0.876761619795572     
 -0.411950229820672      -0.302586483898843       -1.25397110881462     
  0.602961713113431       -1.15415511174789       4.878391343619573E-002
  -1.18154800349113      -0.547157683069831      -0.294597494640935     
  -1.36775305538921      -0.771037315515658       0.938113665432949     
  0.417186140781045      -0.136695973592567        1.58543942558728     
  -1.00672449296376       0.699914201207741      -0.720220029105032     
 -0.327274012626875        2.22763255173656       0.706092522889708     
 -0.248883277732732       4.594038676702732E-003 -0.667774150500204     
 -0.367786703521066      -4.663133260941917E-002  7.011569662537678E-003
 -5.780397657682614E-002 -0.209055067720439      -0.160093513734079     
 -0.240013149864963       0.269650709688200       -1.07152815826132     
  0.192012896093127       0.348228785066998      -0.784687272560522     
 -0.160865687687846       9.868186094406664E-002 -0.404462275037260     
 -0.821497147654210       0.920705538880615       4.070266431459442E-002
 -0.885813405430187       0.197828130195198       0.606727017665013     
  0.975856698440969      -0.305501640341798      -0.355773911669749     
  0.662796562243027      -9.848656494305801E-002 -0.759263011225067     
  0.746042217102565       5.861449750922726E-002  0.184263267056861     
  7.005145103934982E-002  0.522292957501339       8.697683958622313E-002
 -0.454839322623549      -0.532453137287019        1.19501685006594     
  1.010445964148126E-002 -6.211188464455282E-002 -0.451648784604724     
  -1.08728931838664      -1.710079354568363E-002 -0.347440940600284     
  0.459943089223651       0.742666850347042      -0.362065989454670     
  0.410082762450873        1.35228076867147       0.595742799249086     
   1.69872248320947      -0.358728208638188      -0.534643919666683     
 -6.981652273302526E-002 -0.296537659283415       0.905303013137411     
  0.265780231311091      -3.107415846624267E-002  5.445602337709375E-002
   1.12147415060041       0.520363669021248       0.559984423937065     
 -0.488228466302672      -0.266535044455550      -0.255983045742962     
 -0.571542227910207       -4.01900725995699      -0.614916773766714     
  0.946731612920374       2.174064367410335E-002  0.241575271018608     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4130220997908        11.1992867385469        56.3522063088914     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.94093347698080       -16.4628242806894        13.4353756848522     
**************************************************
     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
--------------------------------------------------
  4.167622179877896E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94861491637033      -2.478214453230790E-002 -4.899960289883548E-002
  2.960617096499469E-002   8.03294271522993       0.109809837713076     
 -2.331518164700109E-002 -2.407685311947543E-002   7.81564222273062     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.48816583636200       0.103712011096535        6.46782902482533     
  0.616882962023086        7.94513756740233        6.43082179593180     
   4.35122851884495        4.11692877312090        6.34517043956073     
   4.38492856393286        7.83138341059711        2.51186109758460     
  0.306210034454727        3.80015607575596        6.12175004613958     
  0.377568411641776        7.83242520478170        2.50528658592998     
   4.17266258984523        3.97850156357460        2.40091447818717     
  0.264031099673354        3.73500580182252        2.49222906469570     
   6.34880112570193        2.01041704595246       0.458880169158474     
   2.26875921153457        1.76464369053680       0.532481514288856     
   6.55485626634254        5.87822276348900       0.529805483607530     
   2.34946769355205        5.84023361059811       0.608748064948631     
   6.21443760440926        1.79417733017523        4.33536497285225     
   2.40649677004148        1.88046414048783        4.52284595952588     
   6.24980440628197        5.97370936620793        4.27225007877278     
   2.28994144808430        6.10773998487679        4.44482011676156     
   6.53531386244395        1.52968796056091        6.19470309564191     
   6.09264456301190        7.76545034875296       0.823757405715022     
   4.34036090687779        2.15483618161490       0.142352089614774     
   1.90547109870071        2.13176945701730        6.34210417057575     
   2.58842314696853        7.94090341231092       0.286989216257394     
  0.302051843651357        1.76831658572194       0.756508715023849     
   5.98748762987320        6.40393446000054        6.18290717450637     
   6.69074849722856        4.00551383105808       0.249686421344279     
   4.38640960362493        5.54665052150954       0.653361661135860     
   2.54537092936617        5.63945935766608        6.27478735320647     
   2.26421610480198        3.90447815714360       0.923195715102671     
  0.499339413843393        6.31497585632644       0.469664311399546     
   5.88823099204250        2.19474641930748        2.49461841838231     
   6.11141615382989        7.94608883019113        3.93753524578709     
   4.17934609087810        2.29667405763054        4.65846737624035     
   2.59328859609529        1.53713901162312        2.58702045086315     
   2.80922347318996       0.137935047380895        4.82467506836642     
  0.412067733237758        1.56170090436493        4.12134655817899     
   6.66583160067097        5.50824210454713        2.49348191196789     
   6.60649361440583        3.99167136151358        4.75782418051601     
   4.37774142369399        5.72194827423126        4.14093686473828     
   2.23362909445547        6.37195421676489        2.55953774001780     
   2.08047586856393        3.63456812905726        4.14969588291565     
  0.260372304164175        6.44671423931318        4.60206593393019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.574573572900     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.640566274206136E-002 -0.180055020344093      -0.119174600020965     
 -0.804752077709473       0.415495771522541      -0.172210825630880     
  0.265609023595846      -6.103273384034807E-002  2.534261022386748E-002
  -1.09242017437767       0.667864502561094      -0.568663205754439     
   1.33321644742098       0.367491752866541        1.71462292305979     
 -0.670903818875479       0.885827616778102       0.226316700110981     
  8.314250322866901E-002  -1.46319934538224       0.588691371550246     
  0.455930230586588      -0.874129680394599      -0.168646846469407     
 -0.952327478628304      -0.674205098374117      -5.549239631042129E-002
   1.20315979809617        1.91189087312629       0.515274065751298     
  -1.99013224365638       0.727110291816390      -0.690771972805264     
   1.04338434257794       0.611047627492513      -0.983810015921322     
  0.363550957253407       0.683128497710421      -0.234184654505069     
  -1.14104300152039       0.113873906683621       -2.07047885839029     
  0.999316661751527       0.416631416101042        1.99691949748748     
  0.834001667844067      -0.573929350284658       0.285065610707784     
  0.356713870524675       8.883106347380471E-002  0.719788009106028     
  0.478750249338917       0.568044578522620       0.135605989778552     
  0.272072922881446       9.946711597872959E-002  1.451459628435809E-002
  0.204466931573748      -0.350476741092868       0.612333778440184     
  3.727060008185300E-002 -0.605390860571543      -1.044696267347869E-003
  7.701343787537658E-002 -0.277468654027520       0.392598259235231     
  0.630410274303765       -1.20628949644083       7.958351591749775E-002
  0.225400839630329      -0.418172627379028      -0.592459951843362     
 -0.308232710618558       0.512132011233916       0.122348131233734     
 -0.744155081842382      -9.593673373499098E-002  0.646564869843801     
 -0.945183158484028      -0.171668141688439       5.339142917006570E-002
 -0.320737453436034      -0.297994175236301      -0.518399441550484     
  0.650228301015657       0.508284185919205      -0.586273164315170     
  2.393336736442496E-002 -0.152761932476089       0.201930496160821     
   1.72487579407849       0.262633380049607       0.805426983239741     
  0.218449938473669      -0.226700022734851       -1.01071895036841     
 -0.686425714006037       -2.34004435587920       4.554345165315040E-002
 -0.226152793179622       0.322435741857712       0.208121829194706     
 -0.224135485667675       0.160372403867588       0.256822579553196     
  -1.15270836425710      -0.506645822644747       -1.14509577954186     
 -0.855484221786006      -0.367662962164357      -0.508307376974169     
  0.205952424152608      -0.490412464714613       6.743510364669399E-002
 -0.814638927369224        2.64719280758473      -0.398464441452157     
   1.20464332379203      -0.641083849594303       0.101570937153307     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.00217355674655        12.9445233419144        33.7143645590837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.61585530466988       -8.16038144718765        20.4959763386044     
**************************************************
     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
--------------------------------------------------
  4.190365728177783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95163819615603      -0.102700071485686       0.357751369189809     
  2.978849102774267E-002   7.88271510309494      -0.139915790344593     
 -2.398913034882983E-002 -2.477281869865841E-002   8.04156119731441     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.41326412495471       5.029325237866963E-002   6.81013415636936     
  0.490209317213993       4.420790684738599E-003   6.55580453780748     
   4.60813457217525        3.97044364904197        6.76279742107852     
   4.23242022588483        7.62037141570503        2.75389422343265     
  0.604784293163148        4.00040102754262        6.58381410432200     
  0.169034156868072        7.72205548200716        2.45320058108561     
   4.13314425569644        3.70439217898493        2.58563010168681     
  0.116183655595041        3.67602685218977        2.36881292755458     
   6.41115228443083        1.81644134260577       0.783262614060329     
   2.37087068005305        1.93867533164489       0.629775416277043     
   6.29163107868212        5.77838208950527       0.632488115791412     
   2.26307510270593        5.82304698700613       0.533837087584165     
   6.37315504662835        1.83494985329824        4.79166209286950     
   2.40917588268584        1.81514687311884        4.61124108534394     
   6.34193957314243        5.71018935356477        4.79410448728185     
   2.31714771628327        5.71082627311330        4.41463410930798     
   6.55907286682055        1.27091413630970        6.97475133597051     
   5.85069877015161        7.80040829093323       0.784682826724008     
   4.26667097848846        2.20285288973670       0.240436997063212     
   1.82364114071406        2.04672934741458        6.45306186499796     
   2.61385472592625        7.84116898238461       6.278138180571913E-002
  0.422488497151687        1.64499434983648       0.867251819806407     
   5.91061648075849        6.06178886255600        6.78673762928155     
   6.78727295563858        3.67890427489988       0.441826426185140     
   4.22770781245613        5.35147591201083       0.910557043004062     
   2.54043936506964        5.43463391164977        6.74190667649049     
   1.87260186321287        3.81451419376805       0.884523614285708     
  0.397102397276924        6.28890167775408       0.123016139710125     
   5.94332953410206        2.22019209396678        2.59091265282363     
   6.24255926891128        7.62394829018516        4.42288137100301     
   4.46694008058939        1.81705454994526        4.83411301960489     
   2.85548881669445        1.44761364793612        2.65263035360248     
   2.74545553251551        7.65083444874208        4.78748697304161     
  0.280886081161249        1.68105575608311        4.11683794987580     
   6.77310366046064        5.57889503324606        2.66232766789279     
   6.69679602557471        3.74476912369928        5.31617542686617     
   4.63612273510744        5.13727594365802        4.41137013597724     
   1.96744565842011        6.36863923488143        2.35309755153408     
   2.18527146030084        3.70139060802866        4.09520775411076     
  0.412419494486386        5.99573274534927        4.63103107729508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.802605348174     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.556849379232354E-002  0.150325503964067      -3.691964243458883E-002
  0.295834816275494      -0.367119322245274       9.341801841804042E-004
 -0.461894573139453      -0.338573380651337      -0.516580856520720     
  0.987480399173681      -0.218976336302968      -0.564839258828696     
 -0.598918117891369      -5.992880739083704E-002 -0.824789146458873     
 -2.170630552581272E-002 -0.174298576831161      -0.691325014691859     
  9.376927781816763E-002 -0.684871041691567      -6.277054222373419E-003
  0.227572925216416       0.552266142092419        1.11488728838121     
  -1.10781860541398       -1.11411354786842      -0.899496761312921     
 -0.360024337096372       -1.56743302202371      -0.458506107656774     
  0.537151002166319       0.716079162992150        1.16827024466576     
  0.572356153566348        1.11826087442542      -4.952220219248817E-002
 -0.330878518873016      -0.619072437289856       0.430332727041998     
 -0.222398277924475      -0.362097931913237      -0.812616955055711     
   1.84325148308040      -0.653093510202816      -0.463900898150017     
  0.332383078675400      -5.105711924548961E-003  0.418852959019525     
  0.240557093818995       0.958015798692430      -0.560975599122003     
  0.266506271853110      -0.211746732006840        1.45251036559582     
  9.445552331710289E-002  0.351767813857506       9.641214058713032E-002
  0.870801883402042      -3.111855269647686E-002  6.188657802694390E-002
 -0.101521935382431       5.239761156597569E-002  0.261897893788725     
 -0.495329509875950      -0.360646397308330       7.368038985346935E-002
  0.344654672803226      -0.785562040980245       0.186986043704856     
 -0.608753134222919       0.989699023477086      -6.845623967648083E-002
  0.308050726565235       0.396452722053122      -5.730583622426041E-002
  0.431414400341442      -0.497297320846309      -0.838126144298860     
  0.785046251895527       0.614023892586510      -0.219729575274557     
 -0.472008170753524      -0.656197660358897      -0.261251308530594     
  0.852774939423643      -0.315514925597840       0.526485763503220     
 -0.751886237373495       0.335699712844075      -0.175359559593961     
 -0.314284910072118       0.805676385931184       0.993528712343009     
 -0.908184014878843        1.22725397749186       0.101034662228134     
 -0.422547015952487       0.174305611341282       8.840196815842896E-002
  0.418113704606391       6.941058629775327E-003  5.003653599761454E-003
 -0.727386949618645      -0.358857994236448      -0.769265725217904     
 -0.309941677366288       0.125062052336639      -0.338836572154645     
  -1.55898561444477       0.984757110432929       4.447365891755114E-002
   1.54788599322652       -1.24336986057487       0.467717142556785     
 -0.109066406133572       0.759230379820632       0.310847569675274     
  -1.16359090272773       0.309177279396571       0.806130673405006     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5981384817026        7.90317863136808       -1.72667843600053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   11.2335009684200        6.28877106973409       -33.0716042289602     
**************************************************
     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
--------------------------------------------------
  4.190365728177783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94935806736119      -0.106021978972766       0.365234312618839     
  2.974187710831093E-002   7.86687359377826      -0.144093578449389     
 -2.399055706032226E-002 -2.477429201864599E-002   8.04203945507471     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.40905166912516       5.308045145187200E-002   6.79389832205822     
  0.491829367338565      -1.316950338037443E-003   6.56280735895535     
   4.61493650458646        3.93876540920928        6.77427122292624     
   4.22246089224803        7.59162477965745        2.75638988163239     
  0.609460090077070        4.01962629839421        6.60059537163713     
  0.163010387757046        7.70137774308220        2.44974438852880     
   4.13594825688429        3.68648866759045        2.57839438778306     
  0.129090686856887        3.67316350928661        2.35956624155242     
   6.38511753402527        1.81705840462040       0.805406468493414     
   2.34500137475604        1.92596742403745       0.652132187715083     
   6.28193818477311        5.76517200278731       0.639155894135523     
   2.27891749362459        5.81381079467344       0.535922094246926     
   6.38948394792167        1.80243533455110        4.80244867165694     
   2.39816553265429        1.79970443150273        4.61921705036888     
   6.32154770276287        5.71269323082501        4.80515674294592     
   2.31198078853462        5.72164315036835        4.42158621177764     
   6.56179863924578        1.27854568129674        6.96651345865013     
   5.83631168222715      -3.117349519500382E-002  0.945927039896858     
   4.21739474914912        2.20528993656543       0.240363257780359     
   1.86047953859225        1.99579267106245        6.43274465985213     
   2.58650817586326        7.80399098679361       4.514876635756799E-002
  0.427335306760112        1.62955722785867       0.839971950984074     
   5.92411071357188        6.02846076216285        6.78900178640018     
   6.80597683932516        3.73661528146137       0.460629818958205     
   4.24994438111167        5.37869948032929       0.913102283323215     
   2.52521161338317        5.46457000526462        6.77041364490351     
   1.85645408200013        3.80599704167834       0.890601400612642     
  0.403411620399551        6.29537252957901       0.160619980688044     
   5.93443642015168        2.20419812198541        2.59144984521589     
   6.23312333748536        7.59917149136525        4.38929456934926     
   4.47149473195443        1.85009042810470        4.86112018361196     
   2.81147090994674        1.41485151960880        2.64854384226781     
   2.73040100387358        7.68916988675619        4.83782141653745     
  0.271552991701013        1.61998821055573        4.12592118203982     
   6.78690687311408        5.58831361104259        2.70309918139747     
   6.68445778356951        3.72800205360084        5.31022659772861     
   4.66758457197219        5.13135032707072        4.39286491681639     
   1.96868300759616        6.27437256016137        2.35881580662531     
   2.15162481685828        3.71383806666656        4.13716760871544     
  0.416895350521233        5.97330071280899        4.62060900225067     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.686932927129     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.337132669196221E-002  0.200954402305225       0.275372895441424     
  0.299028579262625      -0.297739893658060       0.110497064779953     
 -0.409134761548633      -0.296744169132032      -0.771975122605565     
  0.986540415549707      -0.145318603206283      -0.658901823019908     
 -0.515903600284350      -0.460113727527224       -1.07586094197405     
  0.339327096915887      -0.410895789013312      -0.930438770074128     
 -0.143208944687102      -0.559787482114991       0.246205629165129     
 -1.086244425815777E-002  0.696419632171282        1.42655557576122     
 -0.633140175934303      -0.875201337446929       -1.45560843528067     
 -0.325720197597343       -1.68882727457217      -0.723983427863567     
  0.764232325292219       0.857222338011540        1.31635524539790     
  0.270580483342561        1.29777241254150       0.238300237642201     
 -0.721040242139961      -0.247241712963974       0.573785903473561     
 -0.182365872138022      -7.055252387942175E-002 -0.849148544235732     
   2.48486710584727      -0.874019884597215      -0.529572894054283     
  0.295739950011482      -0.159514514660179       0.350275489640292     
  3.089247523500353E-002  0.982746996505686      -0.421966812807288     
  2.769151950018533E-002 -0.684820482732076        1.35317354691385     
  0.328441497132406       0.401896068484669       0.181875851684105     
  0.479997429738410       0.586535394805295       0.406836737348060     
  0.179647988752784       0.152235052169440       0.432075733325969     
 -0.543396124830163      -0.195994116158228       0.209327337033384     
  0.234047233787974      -0.498190079536970      -0.227502189333445     
 -0.836640844668038       0.269718111638220      -2.998616035747076E-003
  0.193551208047672       0.161129355505743       7.023977394028456E-002
  0.616880296585173      -0.789600905400537       -1.30093486480829     
   1.03758487075744       0.667779911317913      -0.412936559887533     
 -0.590575832060720      -0.767376609482102      -0.398884655891020     
  0.744576129593241      -0.139214564526234       0.734891998357745     
 -0.976796941456826       0.506676749395831       5.675678561326421E-002
 -0.261022727548565       0.650784137322802       0.834429633807832     
 -0.671428850435668        1.23450133683791       0.247753719532103     
 -0.272483257737940      -0.288792687388148      -0.311467459380151     
  0.656099415006301       0.285838767217701       3.063014783057859E-002
 -0.859031720619781      -0.578643114261206      -0.656580951647342     
 -0.124896658758174       9.162118496742690E-002 -0.190961831805056     
  -2.08694035232004       0.903717205024758       2.470553913914493E-002
   1.47432625286739      -0.752538178329401       0.664208924364987     
  0.169680008276190       0.320853772683014       0.131597559181871     
  -1.39861845596767       0.473798459181986       0.997439987114247     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.8973501407866        9.54235090747957        3.09002652202325     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7476500196478        8.55109574950380       -32.5005683409808     
**************************************************
     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
--------------------------------------------------
  4.190365728177783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94767641964566      -0.107910891781966       0.369827615046827     
  2.969872150929654E-002   7.85193582902566      -0.148301912370892     
 -2.399344587057527E-002 -2.477727520194489E-002   8.04300783300726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.40448980564629       5.898097080742686E-002   6.77676339848059     
  0.493652858675913      -8.922187707919660E-003   6.57100262538413     
   4.62086340711112        3.90794859308053        6.78187249277823     
   4.21477114200580        7.56423793196616        2.75564576734895     
  0.613696993257557        4.03957826702897        6.61531839874923     
  0.156533258679334        7.68038943540099        2.44490144103489     
   4.13891218974585        3.66884469938835        2.57131220743873     
  0.141784806387822        3.67327770582586        2.35201646968403     
   6.35458073114549        1.81519954655062       0.820630138820762     
   2.31769415406558        1.90679540659820       0.668681826495767     
   6.27584980871786        5.75763618395130       0.649979635920472     
   2.29697886075092        5.80988066915653       0.538219777882388     
   6.40502844354098        1.77028143843594        4.81396351410674     
   2.38609245671980        1.78629338035925        4.62279795626372     
   6.31229050877277        5.71409053099279        4.81261121284975     
   2.30812336952724        5.73160627833545        4.42812326105215     
   6.56226461438077        1.30393912612981        6.95478417163076     
   5.85620544518059       1.548346684149914E-002  0.986654950457488     
   4.16952624883167        2.21717699175385       0.245742362535529     
   1.90339632271750        1.95314442985742        6.41596805294694     
   2.55835115355330        7.77239398612526       3.650363618685401E-002
  0.428971303530089        1.61212245170387       0.815189321844881     
   5.93995086367557        5.98918291204147        6.78032328258915     
   6.81008861856058        3.79819617480970       0.475636357163082     
   4.27059227165435        5.40760149129723       0.917456059051460     
   2.51845698328544        5.48394562065672        6.77596652957676     
   1.85568619238031        3.80541053173264       0.890976040953765     
  0.402324310389684        6.29211007365476       0.194612856767667     
   5.94140014230599        2.18546068405963        2.59934131245152     
   6.21061961812408        7.58160925104256        4.35872714505051     
   4.46971224569650        1.89001298813568        4.89845883764117     
   2.76137027017173        1.40164414610079        2.64909509128162     
   2.71209759607692        7.72152442408527        4.87946875812460     
  0.270664874459964        1.56358915356842        4.13803681982936     
   6.78933538094575        5.58919858624150        2.73444955365861     
   6.67339917397687        3.71202139790030        5.29974478913957     
   4.66353868074637        5.13998713738222        4.37474872485482     
   1.99066351281259        6.16459201533658        2.37056817025108     
   2.12120705600077        3.73161005491221        4.17797801150730     
  0.405688313089243        5.96090219294084        4.62370003170844     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.650422414830     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127317304407850       0.208431144158303       0.501483349991418     
  0.284465127952476      -0.153395450591411       0.197131645007665     
 -0.361728452706553      -0.215451157309604       -1.05302686217939     
  0.917118850584454      -5.576576354289303E-002 -0.712446707509248     
 -0.481080928494634      -0.745474972268674       -1.24745092824740     
  0.665702727279695      -0.631223124759784       -1.08135821805494     
 -0.310268244588469      -0.383098216583710       0.479828818173202     
 -0.135458297362771       0.778850069858367        1.62818289152898     
 -0.110171791010815      -0.385544488809984       -1.79231042758589     
 -0.238286725295349       -1.55583249798323      -0.911420700566248     
  0.864928324381406       0.962400935789109        1.29489138910268     
  6.076154847716856E-002   1.21151015982916       0.306713467561748     
  -1.08796449264427       0.171949923804868       0.640248302073868     
 -0.156514450355108       0.347476153431639      -0.879749145605153     
   2.51504696091162       -1.15102861061681      -0.658429338921461     
  0.284962453932634      -0.335364485884998       0.369345147427026     
 -0.147754436966641       0.813564464456354      -0.251033422343884     
 -0.230708829932737       -1.26365657266060        1.10339267716387     
  0.588417675864832       0.292395481113369       0.285256268052292     
  9.498409578971796E-002   1.01202762877052       0.807818374617384     
  0.458642187741506       0.239999878896348       0.544470189964500     
 -0.636842040957269      -3.848331221177811E-002  0.304754423709599     
  0.109073060458758      -8.640065116182964E-002 -0.533083816198865     
 -0.920045074637342      -0.474941353898478       5.266524834316311E-002
  0.116410751093366       2.125152369714783E-002  0.136339768287472     
  0.667580832160766      -0.895087873305978       -1.44956719717402     
   1.11480273495760       0.541925930870150      -0.564269444890982     
 -0.625193924189028      -0.789210753215552      -0.506555317852041     
  0.570293855404164       5.584660045756387E-002  0.922823066027577     
  -1.07436294563791       0.612474711132109       0.233648723952165     
 -0.173308643965258       0.444295744852409       0.648407156793953     
 -0.362370371838678        1.04367543312018       0.346573349734234     
 -0.101529741350915      -0.787875123538377      -0.648617116157964     
  0.811348335972007       0.465606263373424       9.112169982957370E-002
 -0.885419345546100      -0.694389746062708      -0.386506365507975     
  1.975554992241626E-002  9.924409355212928E-002 -0.127400982710748     
  -2.02094072091634       0.912098447473334       6.574222376145876E-002
   1.18310613730305      -0.134613203430370       0.797346096029882     
  0.310810736171068      -0.113041864265798      -1.558092285418050E-002
  -1.44784605567039       0.620720290545452        1.05520615009815     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.3028645944955        12.8414727519707        6.54424098184792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.9140104936974        11.2925261003917       -32.5797209504280     
**************************************************
     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
--------------------------------------------------
  4.190365728177783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82869913932374      -2.023350024025478E-002  0.133754114955675     
  3.045702249949616E-002   8.20216604427088       3.568011427654547E-002
 -2.323949164151798E-002 -2.399869043652225E-002   7.79026965596240     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35756874228117       0.177876854887479        6.44790742665745     
  0.683014851591143        8.09079144339746        6.42904097378080     
   4.20499326268079        3.99115847858477        6.59265336140946     
   4.20201423415775        8.04506207550693        2.80505470648410     
  0.439946741145992        4.16771259651686        6.53515552320827     
  0.214600150049141        7.86985926356468        2.57420352709478     
   4.14574543378860        3.79147122251230        2.59678409814822     
  5.655574848815570E-002   3.82683606756209        2.48138949473837     
   6.26984021318702        1.77533846862765       0.668695169348442     
   2.43240039587377        1.92614890543810       0.607852265592644     
   6.22675447451593        6.00568912141539       0.817984833321976     
   2.48719903552456        6.14119386084316       0.614218413611363     
   6.43267136948728        1.92995171985655        4.62587977192914     
   2.33170631027205        1.96688269176407        4.54771925863501     
   6.05608751179690        6.03988580202404        4.85935271722574     
   2.23274591344019        6.01834065033972        4.47483120806675     
   6.62151515386962        1.34162190905214        6.60495012834533     
   5.97855960318819        7.94402777786901        1.26692249079496     
   4.35630145198674        2.14148448965924       0.150045811705644     
   1.90402952949302        2.22843500856879        6.41727548315722     
   2.53296689132668       5.744692223120101E-002  0.261497967724439     
  0.215906741720108        1.76049334466301       0.997988164052661     
   5.62793851783538        6.36446658023583        6.88688480068601     
   6.34302138493400        3.99535534623958       0.419170013199495     
   4.31020379557739        5.70506456546080        1.33346656088116     
   2.42010136509695        5.79968825040088        6.51112620710916     
   2.37741256143729        3.86415174595018       0.916155706000760     
  0.485492617923069        6.25295387847480       0.411360871410555     
   5.80679383600683        2.04223119533543        2.69643433316611     
   5.90459366268086        7.88832851429787        4.40222826098016     
   4.29317288001846        2.21434033772520        4.81314264610395     
   2.80616764709281        1.63024747628253        2.58202076180951     
   2.75293735149954       3.545189402654247E-002   4.72359364871694     
  0.443419410386447        1.43287384999787        4.21608115078681     
   6.50458516431016        5.46236531407618        2.76937207636994     
   6.37919406046031        4.20302802822897        5.22624409747870     
   4.22448028202379        5.45051214965991        4.60998158120624     
   2.13173670173005        6.57408636418939        2.54906072219067     
   2.15110746945580        3.72161380411115        4.19150612734742     
  0.175737899251979        6.38227524932637        4.81391226830096     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.246276564285     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.737057773496901      -0.547899537516405       3.094680567022025E-002
 -0.464089923445302       0.257560913085393       0.156697539618459     
  0.848379768294248        1.12004108327130      -0.784571318824380     
  0.248728700776746      -0.701772316945542      -0.597058213410903     
 -0.415098931055341       0.164589619613215       6.469904931660202E-002
 -0.546771720962382       0.439802313253836       8.652610471619436E-002
  0.245657265975681      -2.182564539283777E-003   1.21107299749948     
   1.34283129826849      -0.794600350415421      -0.137567822075128     
 -0.997608260273620       0.445136017624528       0.551000502084784     
  -1.07134286930744       0.443210690132316       0.699157576287099     
  -1.14032411557492      -0.286393913945704       0.353601113261781     
 -0.507986165950021      -0.286902803468682        1.27854158098047     
  -1.93785360696347      -0.332028243348660       0.528570699433287     
  0.798226436099274       -1.43523795591030      -0.975273847553217     
  0.414352983625492      -0.629067110209177      -0.530925399459274     
  0.831287028199405      -0.267547238584680       0.420215184724323     
 -0.223451678802910       0.441149524416514      -0.270479086910579     
   1.04955853117903      -0.289678890745739      -0.619944285040706     
  0.606133647730944      -0.853103404745938       0.669237207822224     
  0.176024206423645      -6.278108668844520E-002  0.363046807570130     
 -4.748485346156880E-002 -0.623970002515227      -8.784311353032821E-002
   1.41380163120484      -8.806405839345602E-002  0.187379450586240     
  0.441418708422579      -0.176312638274764      -0.103292071249249     
  0.813427610270348       0.284161718516921       0.338372714694185     
  7.801489317793819E-003   1.05376742899713       -1.31115217329744     
 -9.586282809874534E-002 -0.221859605353035      -0.232476317832565     
  -1.10542171801839       1.924114775558460E-002 -0.374419687934018     
  -1.20275182430201      -0.172003921582827      -4.317493106348624E-002
   1.21451328097383       0.727088963679085      -0.640013547828597     
 -0.101232639051615      -9.612380967732584E-003  0.227943069673158     
  9.649357791158310E-002 -3.234000031877141E-002  0.936690589386937     
 -0.956540447302315       0.871533497122352      -0.312657595969113     
  -1.14943886280483      -0.471719559611665        1.05251566520119     
  0.170408127537719       0.425705566959545      -0.287229823790574     
  8.314187890599234E-002  0.963330081528001       -1.13573429337996     
  0.993740547407208       -1.32563926113838      -7.243152331552802E-002
 -0.313616573979121       0.920175565104544       -1.09118564616793     
 -5.393398417729620E-002 -0.683450671535464       0.421251736425683     
  -1.42183680178200        1.94045747183509      -0.198595783456346     
   1.20562574171859      -0.200281849958506       0.164034230299977     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   20.5858465890100       -3.17109991516917        27.9725303280883     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.19579800975536       0.766343594845074       -10.0387466238910     
**************************************************
     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
--------------------------------------------------
  4.190365728177783E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83081252923182      -3.260800839518879E-002  0.148927505995507     
  3.051434447108466E-002   8.20491735264938       1.984050651818508E-002
 -2.326944318944573E-002 -2.402962045589738E-002   7.80030992012221     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.35932339508302       0.180230785052176        6.45493360986806     
  0.678168312782784        8.09178260728738        6.43529030678840     
   4.21545052154846        3.98337592110539        6.60428046914925     
   4.17060466006227        8.04414279558086        2.81394848243730     
  0.447625347809724        4.17582175093114        6.54979042872100     
  0.218202964810648        7.86634060083010        2.55939231900477     
   4.14911777595212        3.77517011738115        2.59245867315566     
  6.475823815991416E-002   3.83424210121313        2.47298239343475     
   6.28792773684910        1.78056328580318       0.677527314196639     
   2.40214291298153        1.93376684359369       0.607894826358432     
   6.23006002401880        5.99479218253556       0.806761253686124     
   2.47493392396794        6.12836122401767       0.598567957338361     
   6.44863038491491        1.90867924254447        4.61530147040493     
   2.34113527792934        1.94826295501580        4.56432002522241     
   6.07250591664035        6.01312040714850        4.85796201863965     
   2.22878060779516        5.99376061908742        4.48298733761086     
   6.62086170731922        1.31710037777074        6.63278826051001     
   5.96104265026258        7.93443022510603        1.28168229011265     
   4.38235791348555        2.09889169503631       0.195286805366473     
   1.93562424369317        2.21395553313859        6.40084146050988     
   2.54251633280362       8.547157670264294E-002  0.229488869820257     
  0.212952522500600        1.82522017554875        1.03006927765825     
   5.57956831790065        6.36830743174796        6.90362300569210     
   6.36613570959251        3.99810861610815       0.405267063672784     
   4.29743843394141        5.68351261107804        1.32962848893803     
   2.43988647654243        5.81557588621091        6.51555706813594     
   2.36959767669184        3.86031739694725       0.874575407762512     
  0.510960476518670        6.24380776220702       0.409394033191025     
   5.84566989075078        2.02072465185718        2.65407304729131     
   5.91681004727536        7.86682777409279        4.42446450228087     
   4.29083871002175        2.19831134135009        4.79087322736286     
   2.80579154515077        1.63699369945178        2.56231179060607     
   2.71922437745772       1.218634092244244E-002   4.72977670416963     
  0.478620299481761        1.44263368214458        4.21417055245487     
   6.50189574279187        5.45240427662761        2.78998150273351     
   6.34863006329947        4.22548023377868        5.27444078026151     
   4.25495918791607        5.43407822725391        4.63123518143600     
   2.12185539188367        6.59055895461039        2.54569953808958     
   2.11011409851878        3.72079192642113        4.18423282381951     
  0.216826100421099        6.39382321252508        4.81515925652500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.131058647035     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.717106391867883      -0.585265940565898       0.139474201482764     
 -0.369054315767136       0.251551970228722      -6.136026422950720E-002
  0.811542642574559       0.947172298898064      -0.593364977323107     
  0.692339610975554      -0.718324652360382      -0.727163028400216     
 -0.352259859383372       2.236631130713369E-002 -0.110598314922433     
 -0.736688717079895       0.546181305644019       0.252764900646792     
  0.240077942769962      -6.321636231162170E-002   1.17911851660931     
   1.41893833201613      -0.769713800368876      -1.692448268962869E-002
  -1.35083378606170       0.217446452252378       0.534165651689718     
 -0.561479424741137       0.348972522422905       0.530108751803056     
  -1.44083994416472      -5.302166538101059E-002  0.543741453418852     
 -0.122912862611863      -0.142967185665615        1.48587066120458     
  -1.80393345657069      -0.415985886219134       0.555501542786501     
  0.602005888512169      -0.973100462882831       -1.41888608136128     
  0.324516017787358      -8.080273918145901E-002 -0.430885567922434     
  0.960794869252033      -0.179454771033582       0.287256576400334     
 -9.691546316953130E-002  0.543195064788728      -0.243269741025136     
   1.27261746982997      -0.478233207391416      -0.676783161537429     
  0.296970500933402      -0.319892143857696       0.345330200157957     
  2.635074460459346E-002  9.027417083004784E-002  0.668484693514759     
 -0.337278630271143      -0.895847256729103       0.146795126303041     
   1.74722052637183      -0.338170546439066      -8.012464948469100E-002
  0.752863508423002      -0.315872491938857      -0.176119267094678     
  0.703862827925874       0.327266902240558       0.362285764017554     
 -2.972725713798830E-002  0.999911870270318       -1.26873619369860     
 -0.157887014077680      -0.375532719998462      -0.255213702471822     
  -1.04006379173128       9.735018765897224E-002 -0.243524522160756     
  -1.42864556474070      -0.109741936277844      -0.135016568336979     
  0.897098339834096       0.933069791680996      -0.182888615876479     
 -0.164118677928579       0.149422996355150      -7.622856969804048E-003
  7.638110433064454E-002 -1.143687344465432E-003  0.920602673662128     
 -0.968254236419296       0.827207961105290      -6.760356407211256E-002
 -0.916938597369575      -0.291555352869395        1.07535368900684     
 -0.108788275107111       0.326665896949191      -0.241736184946146     
  0.108621699212410       0.919024327755558       -1.15927255049114     
   1.34766350902733       -1.78335604289525      -6.931237710138684E-003
 -0.769611677416058       0.846239222380296       -1.23854612603856     
  4.995090991759459E-002 -0.823163319605357       0.295409022566557     
  -1.11741388746093        1.69300310121113      -0.134494240410388     
  0.780291149922119      -0.366425649249065       0.175032342160967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.4056266381026       -3.28057184266962        25.1432537224625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.67386946883958        2.92286234431278       -11.6125223469280     
**************************************************
     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
--------------------------------------------------
  4.341306032511906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83407083815231      -4.428348343741688E-002  0.164006447116279     
  3.056586299409686E-002   8.20740608878362       5.624583894454114E-003
 -2.330186614036380E-002 -2.406310261522689E-002   7.81117864025304     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36290844783532       0.181484802582492        6.46362458908805     
  0.671716364173710        8.09229693038827        6.44341115320277     
   4.22765472959885        3.97772316076775        6.61647688768527     
   4.14027862281720        8.04267935689192        2.82409018893398     
  0.454269539453269        4.18393972886437        6.56561430862222     
  0.220412540182238        7.86304781413721        2.54586120816825     
   4.15191228053873        3.75985019942008        2.59106461870336     
  7.585956898119278E-002   3.84005575593478        2.46433119908664     
   6.29938655996266        1.78773993121921       0.688619622013181     
   2.37171893684341        1.94267958221122       0.608719261097795     
   6.22857451679318        5.98468428829727       0.800028469237761     
   2.46222287388294        6.11381321592427       0.589772979870053     
   6.45688963904715        1.88471670787337        4.60936812585891     
   2.35238920660792        1.92829561833721        4.57662301226663     
   6.08942502523422        5.98631143438054        4.85732210930656     
   2.22989170919171        5.97103317844599        4.49696741192932     
   6.61806961774256        1.29715461973080        6.65769975547163     
   5.96239526383041        7.91633080434377        1.29111918229953     
   4.41764093300477        2.05238049924952       0.245675345452267     
   1.97165640827878        2.20182853344867        6.39753681426724     
   2.54974909995173       0.105153176167742       0.200039814736585     
  0.231523889137186        1.88480594705518        1.06373584159188     
   5.54928583518913        6.37248360080619        6.90757440671932     
   6.39965171750483        4.00372938380585       0.400593302064562     
   4.27880628264730        5.67507668428824        1.30840886433682     
   2.45899391630330        5.82432929042288        6.51759188665026     
   2.34397179477901        3.85668019103169       0.830931434050212     
  0.518871091712606        6.23545576204217       0.409142074055834     
   5.89628505322305        2.01083251997688        2.61373107184243     
   5.93034250589770        7.84910266918822        4.44720763842367     
   4.29196395754382        2.18161041134437        4.78234352232242     
   2.79137824255083        1.65823077100313        2.54172475838165     
   2.66930404014066      -1.277492892429587E-002   4.75366173443016     
  0.509723134503876        1.46147272088838        4.21226423716064     
   6.50193254304835        5.45851949744242        2.80758195190588     
   6.33670900630277        4.22573451254696        5.32364578283304     
   4.27603556912564        5.43111231198604        4.63739565108088     
   2.11774713798103        6.59424058578511        2.54518923519221     
   2.05120025917814        3.73921728606965        4.17537307054078     
  0.265485851548457        6.39271845019949        4.82133677076815     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.209075341358     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.671783956131726      -0.635128385845751       0.293197523873419     
 -0.299881534710097       0.246108576805543      -0.235803581904009     
  0.772622915810098       0.829101427647131      -0.429079295058537     
   1.01689418715351      -0.655339252113466      -0.894013232329220     
 -0.217020349465027      -0.124011466557601      -0.276485178402416     
 -0.844343668932960       0.627399187282721       0.389816118027403     
  0.179185365300073       2.992746502012361E-003   1.02182051305079     
   1.47044228189912      -0.666579247432926       0.144605624581491     
  -1.09420164663013      -1.655721461176661E-002  0.450801382578421     
 -0.225950307380635       0.177153073378692       0.308197874203764     
  -1.54410200816779       0.189026127319040       0.605856763217977     
  0.120521619786025      -2.697994516450023E-002   1.51072190489474     
  -1.54569690475151      -0.447095676927148       0.580985300778956     
  0.170409597870235      -0.289587018134738       -1.66984157854893     
  0.306201795605240       0.302732973974710      -0.352886483852332     
   1.02861802994611      -0.140555833495798       0.152302821659159     
  2.112998717561818E-002  0.608545115306025      -0.195087929883158     
   1.25957067858284      -0.579588914875522      -0.590565782190151     
 -0.126586231390466       0.216828762163100       4.630493831270534E-002
 -5.659483180421036E-002  0.215290839805381       0.840190553637016     
 -0.556053814928020       -1.05167207445441       0.385629661475722     
   1.64544493202109      -0.634874627147717      -0.471390824320796     
  0.981710771755229      -0.473070400218387      -0.164743599224755     
  0.448140964258640       0.362273812838974       0.380779580004415     
 -9.520625842507551E-003  0.749394446814832       -1.07081216276975     
 -0.195751777130116      -0.482083335078074      -0.202402584627190     
 -0.799892652122316       0.245621963613144      -6.517507947924149E-002
  -1.45841212907417      -2.955462082662478E-002 -0.203110265464326     
  0.448887200818026        1.06672000358794       0.403911600756930     
 -0.217577435652352       0.228920190230786      -0.240371041550568     
  7.068772559062036E-002  2.841227839506981E-002  0.770453950932265     
 -0.722478057703427       0.565860406118210       0.234409880667744     
 -0.522133825194591      -0.113933757380976       0.863179289067600     
 -0.447325811065636       0.175287247108580      -0.199007335768405     
  9.388318669419130E-002  0.804388798569567       -1.11192121353459     
   1.41230592063339       -1.88719587327268      -8.666294487985753E-002
  -1.03978717793052       0.674870220998084       -1.28935751877268     
  0.125931185590299      -0.851981050188872       0.247386151774289     
 -0.630778420492672        1.23171866334421      -1.532124694089210E-002
  0.277888574067624      -0.436293633087751       0.154151674344325     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6851423378475       -8.12501434521891        21.2493774150012     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.47185735916399        5.77159376667106       -13.2387523031408     
**************************************************
     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
--------------------------------------------------
  4.341306032511906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83843989155153      -5.539994402426664E-002  0.177241430150760     
  3.061609833452997E-002   8.21010270256078      -7.898871642280089E-003
 -2.333364355717861E-002 -2.409591815185105E-002   7.82183096646349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.36796433298870       0.180876841912528        6.47082070861605     
  0.664541280346365        8.09397821343019        6.45025335258950     
   4.24241170133362        3.97489337543307        6.62704679474585     
   4.11114545677440        8.04080818927132        2.83221915810095     
  0.460928112247607        4.19257849983616        6.58084299830034     
  0.221316103214367        7.86188102734896        2.53234957184408     
   4.15620171113682        3.74527896807236        2.59094160525950     
  8.965371182082298E-002   3.84505745378426        2.45624569968313     
   6.30664298333560        1.79535636829663       0.701858420925059     
   2.34203999260550        1.95319468934214       0.608784220473539     
   6.22248071416999        5.97583754775417       0.797302820228075     
   2.45318477760483        6.10106160633260       0.588590178359789     
   6.46024053447545        1.85872346624168        4.60720050374560     
   2.36280158678880        1.90887804130418        4.58065326877495     
   6.10712138108716        5.95993149807794        4.85553497114905     
   2.23701918278707        5.94910956259209        4.51314496418914     
   6.61876131561326        1.29030000392112        6.67985000770885     
   5.97920968174864        7.88870314077139        1.29346497208211     
   4.45542389084884        2.01282839131451       0.297569664111115     
   2.00783779839366        2.19451985925659        6.40951750548729     
   2.55112297671168       0.113272039647192       0.177301845305878     
  0.272930172235918        1.93512171836584        1.08926782921160     
   5.53921629288809        6.37262790594885        6.89686825087477     
   6.43835954068373        4.01441785743152       0.404287164275433     
   4.25946707037117        5.67879975457134        1.27090493623057     
   2.47382036938074        5.82923105608387        6.52085723697369     
   2.30856077553094        3.85194047990443       0.785435514801682     
  0.510716870300459        6.22759119678618       0.408211811029909     
   5.95663154058238        2.01581175274611        2.57949965675913     
   5.94186291468688        7.83946701020782        4.46294228867218     
   4.29744984160565        2.16451963038590        4.78138137967054     
   2.76729857658655        1.68974135670870        2.52141826471809     
   2.64339674902798        8.17333928036809        4.78096449131144     
  0.532903781038533        1.48664353019146        4.21033422213808     
   6.50064176880446        5.47700117361269        2.81319865093376     
   6.34877512608313        4.20088424884550        5.36809964374807     
   4.28759534356090        5.43585550974815        4.62299640395911     
   2.11692566304015        6.58450462814524        2.54702146183830     
   1.98189523266492        3.77551215860727        4.16633341561803     
  0.315191103482822        6.38176073046232        4.83378473244280     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.397649010614     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.608436880727451      -0.671558501520727       0.497419426980137     
 -0.266748009415618       0.230568123961960      -0.317010584463824     
  0.726338911187803       0.767674123270265      -0.322685849053165     
   1.22741337748930      -0.587425803165603       -1.05871554923953     
 -5.271395319470337E-002 -0.265791348291829      -0.427858719839514     
 -0.886712029317684       0.632828870602919       0.474797954820797     
  0.115464628751511       0.170737395282156       0.817317438128578     
   1.44826879347658      -0.455841319880337       0.327274341248293     
 -0.384372155657761      -0.206429804736732       0.225117097443905     
 -1.748747239486545E-002 -7.632552544295916E-002  3.443226276470371E-002
  -1.44688244631985       0.374047293628025       0.547576283856414     
  0.119259446132375       6.145715986430594E-002   1.34146170238458     
  -1.25501263252651      -0.393500398025630       0.628969619087264     
 -0.350917343387638       0.369665391280137       -1.56910224477944     
  0.336939017958456       0.440303689973821      -0.249229846749761     
   1.03204073127038      -0.129813849970237       5.604933529983237E-002
  6.762884413379722E-002  0.601688379115440      -0.148676906805517     
   1.08509933071462      -0.512147653181023      -0.423461283147661     
 -0.615923399179025       0.612294585197717      -0.207088331059933     
 -6.193782318144121E-002  0.279468654534730       0.769587748493206     
 -0.654112471740715       -1.05084831796475       0.611883605051330     
   1.17428081539936      -0.976856998690752      -0.875672822021190     
   1.09932965074410      -0.586059624533273      -6.403933014366468E-002
  8.758308400765223E-002  0.342265580210331       0.399956450507163     
  7.191864226458068E-002  0.388867358824302      -0.772620598480790     
 -0.157948228677730      -0.558124893124531      -0.136329935509169     
 -0.449410428241484       0.477416949880509       0.161972638075966     
  -1.30227190370597       7.595214063163933E-002 -0.218497188796135     
 -2.152954888161413E-002   1.10185147756123        1.05798845268054     
 -0.237194138145700       0.171673363268615      -0.411302369760972     
  4.874934662331517E-002  5.323238998654102E-002  0.549553587672602     
 -0.343339824847119       0.206616023996715       0.546645019882082     
 -4.000936233321652E-002  2.494617431218449E-002  0.502425737993863     
 -0.748012282671334      -5.878218114595106E-003 -0.174040701222066     
  9.909158259911724E-002  0.620755353320265       -1.02034376098770     
   1.15142012853917       -1.53743546984769      -0.354958521681407     
  -1.13523673413401       0.431277634572817       -1.21423525995932     
  0.178505221545317      -0.762094197269061       0.235148045067070     
 -5.996402402094385E-002  0.763332090112668       0.115195517321786     
 -0.225820559717918      -0.411664022840135       8.705094656510969E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   15.8261317000936       -16.5100203883906        16.9610441992887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -4.219403286163217E-002   9.07924107257785       -14.7804597339745     
**************************************************
     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
--------------------------------------------------
  4.341306032511906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84439815734942      -6.567592243981568E-002  0.188435890685415     
  3.065935077914716E-002   8.21257102395329      -1.935876013032215E-002
 -2.336672737910860E-002 -2.413008277185552E-002   7.83292122170918     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.37434802520822       0.179399374491057        6.47676405013830     
  0.656972515422254        8.09687820118794        6.45825082368509     
   4.25907314491897        3.97417967869199        6.63710137782320     
   4.08516849727418        8.03827113533013        2.84065962240848     
  0.468657011049744        4.20088438946278        6.59616297523738     
  0.221283054030003        7.86213405235442        2.52245349169227     
   4.16128169303344        3.73214539635255        2.59120271911136     
  0.106080350569616        3.84831517982324        2.45009160446473     
   6.31262094465238        1.80350147131087       0.714986598995643     
   2.31340058273593        1.96319153908190       0.607899819413987     
   6.21293997114050        5.96942249652909       0.798773944468802     
   2.44508467714053        6.09012846760707       0.596559371219544     
   6.45918486674980        1.82986246305787        4.60987237066214     
   2.37053299354622        1.89233930929269        4.57704126482398     
   6.12722467158819        5.93536533644479        4.85220386919194     
   2.25005051732758        5.92724697786438        4.53074162573058     
   6.62271279549610        1.29817102934466        6.70013618771141     
   6.00998989930264        7.85240162550158        1.29048103529683     
   4.48672304753971        1.98293618923635       0.348502234865024     
   2.04363318542735        2.18779017772090        6.43976712913967     
   2.54213504775002       0.109865767821364       0.164451589309305     
  0.326286779267285        1.96925728179718        1.09926236433030     
   5.54901943066230        6.36557217398444        6.87427752540929     
   6.47981104125263        4.03238793694938       0.414607634063305     
   4.24146418164080        5.68936722334603        1.22050018085905     
   2.48569267976771        5.82754155335969        6.52507219758524     
   2.26421312114967        3.85066091048199       0.741177737547563     
  0.486884840771439        6.22366348614125       0.408191591676101     
   6.01821767279249        2.03452577938842        2.55815252889381     
   5.94793060497757        7.83139933819570        4.47221961012873     
   4.30483914619691        2.14829916618212        4.78751758575892     
   2.73775964838316        1.72131785700282        2.50237744280493     
   2.58587588873759        8.15578342813519        4.80981300872976     
  0.544803818586634        1.51528915063227        4.20850249934856     
   6.50224338801118        5.50757499142949        2.81111188517362     
   6.38293409343624        4.15864840284516        5.40529843804497     
   4.28279008814922        5.45064173361474        4.59066214013702     
   2.11917389021217        6.56598134432189        2.55345666159114     
   1.91104188440485        3.81904349989313        4.16023396691359     
  0.357167768462719        6.36511192046277        4.84929681755835     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.559253999971     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.491901174464153      -0.729998880843218       0.738860451076064     
 -0.256911250740328       0.181153008743732      -0.334218956242912     
  0.688368633758168       0.769898297317191      -0.276794612137438     
   1.34617789079843      -0.601510710839721       -1.20076183053330     
  0.101009313721609      -0.374389029121310      -0.556890122012128     
 -0.873890294230867       0.541166135250376       0.494960819391260     
  7.721888516941700E-002  0.375085521290293       0.623806488042773     
   1.31305398099477      -0.166580510281962       0.484436033985132     
  0.387824775271814      -0.348098273690268      -0.108717516437593     
  0.187635824264375      -0.342751021148051      -0.232046011060614     
  -1.12867899865570       0.461801851815221       0.409758350913727     
 -0.106160802824156       0.136531981530100       0.992504563146815     
 -0.963568998080999      -0.240679580054969       0.678416613219179     
 -0.837445119677494       0.816378077410807       -1.13642720482817     
  0.353729776762500       0.391158083556159      -9.417866663049840E-002
  0.925271448314844      -9.075960424397413E-002  2.627404361387807E-002
  3.768455325644496E-002  0.509570685030636      -0.124344932780832     
  0.788495424297571      -0.242337774545156      -0.230724757746802     
  -1.11464528059565       0.850132026519423      -0.396993030139630     
 -4.288891447084130E-002  0.304813683655884       0.490881327318218     
 -0.602966109106852      -0.944343030398499       0.782611129064965     
  0.575285679766347       -1.26974466045642       -1.13748048725982     
   1.08139544197236      -0.599175337511404       6.406414195545648E-002
 -0.314803377174278       0.225209040858142       0.422837954824420     
  0.213381399546014       3.771885880717267E-003 -0.419815291093670     
 -9.213570985917684E-002 -0.600123907948500      -4.352650188014833E-002
 -5.833765462253340E-002  0.705093979322219       0.431474457226870     
 -0.958823033805950       0.181658484531579      -0.203282443097069     
 -0.390738337412803        1.05293603305437        1.61820256101481     
 -0.229319905391530       9.036895910440526E-002 -0.503956407250070     
  2.127492755618288E-002  6.735157260282969E-002  0.304814219372446     
  3.462004470565406E-002 -8.311311063569304E-002  0.769447714750194     
  0.459885431296167       7.983265481538392E-002  0.103728460621546     
 -0.945701060566986      -0.177043472241544      -0.162371499445461     
  0.129283577930469       0.347836785515226      -0.905769697510582     
  0.621322295075176      -0.930436822876935      -0.747876878439051     
  -1.09448241640260       0.131551337460412       -1.05724565093182     
  0.201583378374073      -0.598222086386720       0.238128927041643     
  0.472958024373592       0.439677791269172       0.213139294516937     
 -0.514932939692643      -0.324827226187294      -6.591186953138602E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.8542859950147       -25.3623264144401        12.6023146799262     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.20190120804153        11.9639536206733       -15.7677103537967     
**************************************************
     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
--------------------------------------------------
  4.341306032511906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85115207490603      -7.692952290736106E-002  0.198019435278039     
  3.069687650494768E-002   8.21338321128917      -3.096819320018064E-002
 -2.339945122676622E-002 -2.416387565777551E-002   7.84389080750617     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.38140483672163       0.176463559864123        6.48212162259140     
  0.649383009413181        8.09873112410478        6.46502609150803     
   4.27700460403972        3.97322262024748        6.64567924521577     
   4.06180404064466        8.03326361981233        2.84603635778548     
  0.477377009705176        4.20773594249624        6.60992780792319     
  0.218509083391144        7.86185613540382        2.51315968501460     
   4.16758228080074        3.71853107328643        2.59220342897126     
  0.125179214656130        3.84993747574494        2.44426222710887     
   6.31991216969656        1.80861678487150       0.726107279361682     
   2.28547972761438        1.97128004656603       0.604824383606684     
   6.19994901551867        5.96277388650819       0.800702227649986     
   2.43485451360942        6.07875484964089       0.610995337044127     
   6.45438665921527        1.79850247316776        4.61346210770889     
   2.37441444199590        1.88046607767160        4.56859041315114     
   6.15074238255389        5.91054050824287        4.84599468301417     
   2.26874009391899        5.90211751098297        4.54835483003185     
   6.62558900296069        1.31382630746035        6.72346745131301     
   6.05222371905456        7.80603640562668        1.28058335629747     
   4.50630673299334        1.96455820292205       0.394085624563278     
   2.08374310630693        2.18529359746129        6.47938844807249     
   2.52125670886324       9.467813012441460E-002  0.160081238087536     
  0.382757990166162        1.98368187155041        1.09043555111478     
   5.58121313660036        6.34794127007212        6.84201915670834     
   6.51871192547790        4.05473483799141       0.432163538881857     
   4.22868518825972        5.69816180164225        1.16037274407026     
   2.49864023323518        5.81587577910327        6.52929202843040     
   2.21931192202342        3.85578900671441       0.702266645069088     
  0.453846273944658        6.22064830432056       0.405419299040871     
   6.07617187685413        2.06707318862597        2.55727744841353     
   5.95009914229338        7.81955631201392        4.47297620149951     
   4.31668175994702        2.13157812441036        4.79999014995418     
   2.70959375696595        1.75162912442747        2.49396472214183     
   2.53364260984581        8.13936538821335        4.84125799099316     
  0.541202388736930        1.54319917171501        4.21026068566374     
   6.50403536518925        5.54302349325466        2.80255595053674     
   6.43094523797695        4.10666234378574        5.43102321653771     
   4.26376653309782        5.46723339267209        4.54334195213921     
   2.12474738696233        6.53981769728398        2.56144990364588     
   1.84628136046335        3.87005186823284        4.15453956253445     
  0.389745773938500        6.34183165308658        4.86509021742245     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.626771066709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.334415701863433      -0.807166814517757       0.981061921366999     
 -0.294396479571766       8.654107623119281E-002 -0.311509955659289     
  0.660344450332039       0.780839029530824      -0.232625693913286     
   1.38033012446734      -0.677743526709153       -1.26965773711690     
  0.196384589051955      -0.424301607357105      -0.665938691721847     
 -0.803031067406166       0.365690566489510       0.474234996854608     
  7.886662544486861E-002  0.573368013755709       0.456253891414539     
   1.08477678254603       0.143113122261033       0.572679252961368     
  0.902563064965497      -0.380412609698301      -0.337155722698115     
  0.543742666348124      -0.531228881950454      -0.415126466842045     
 -0.632055947826125       0.371250037366924       0.246314568857085     
 -0.400543039915957       0.190567326436502       0.547632969703007     
 -0.717311601735208      -2.284726035146859E-002  0.738947152699866     
  -1.16263634121803        1.03584774161664      -0.602129473682897     
  0.352522098701964       0.302737150788046       7.990365854003556E-002
  0.666887856294743       2.501710058975617E-002  3.790548382008037E-002
 -9.244332065616433E-003  0.352352171513971      -0.187490510018071     
  0.405201012883119       0.275075824205192      -3.552038740661758E-002
  -1.42916488150727       0.918977634122592      -0.497318219631986     
 -6.267796466375646E-002  0.295988720054948       8.989191493276831E-002
 -0.431794756790605      -0.741019219075219       0.905447711416178     
 -0.159107409287626       -1.44340477465851       -1.16036304438323     
  0.921400882966224      -0.495081947872135       0.152916022481250     
 -0.680214683529750      -7.635774756973465E-004  0.402108445325138     
  0.375155214236111      -0.298148745481035      -8.925059986880814E-002
 -1.411642046404562E-002 -0.607371039017085       4.207125309065381E-002
  0.286233304544238       0.804209484525795       0.719927513474335     
 -0.526435683216031       0.286226193041892      -0.162224067722578     
 -0.597296093661868       0.888502567907657        1.83970534115240     
 -0.209642383073515       4.475758615231318E-002 -0.530799061252654     
 -3.678631273224785E-002  6.019998229475181E-002  7.806322105269668E-002
  0.340919411565113      -0.304343532683322       0.873243421707428     
  0.905148743969702       7.373439574989632E-002 -0.282888156798802     
 -0.973638302823915      -0.302680044968415      -0.158755109178027     
  0.189617893591866       3.020403270146605E-002 -0.724150354117027     
 -1.083654431164027E-002 -0.329002682622136       -1.13768852976930     
  -1.11277382018933      -0.145647895943867      -0.883317561324706     
  0.184892597284916      -0.378745420627255       0.245421368923683     
  0.901706720814554       0.185110315671046       0.305231229876266     
 -0.453731337686731      -0.200710009601206      -9.785597101708368E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.12832300992397       -32.5234589664357        8.15220075407546     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   9.19850383712532        13.8383864511869       -15.7496711883595     
**************************************************
     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
--------------------------------------------------
  4.341306032511906E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89821140169626      -0.155074063902491       0.236879537587409     
  3.078826947960525E-002   8.13228193635446      -0.163417177731144     
 -2.378565057145754E-002 -2.456269154509789E-002   7.97335134260139     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.45980369100960       7.366857575996980E-002   6.64418824430010     
  0.556126606451673        7.98125786511287        6.52030280272133     
   4.49821026971852        3.95441550415908        6.70179136275215     
   3.93443009987870        7.83202053623266        2.73847350744932     
  0.559772071204263        4.21149071530394        6.66321321840699     
  0.107425478451265        7.76145644779325        2.41321565124993     
   4.22540431872872        3.63291577331557        2.57584420232594     
  0.344671872949683        3.85279754751545        2.45523435149498     
   6.34403146478241        1.84572559290126       0.828579581541910     
   2.35647051107747        1.89840302182563       0.554453594020342     
   6.18878897054158        5.92193950267411       0.796554605680498     
   2.27037334205335        5.95232602041113       0.704204356392674     
   6.24155148752598        1.68883424738061        4.78376846803917     
   2.16965617686172        1.97258998551537        4.58032920068523     
   6.37294685088015        5.73013273956386        4.66521862779837     
   2.38791631533722        5.85870361765603        4.65084052496009     
   6.48387510056150        1.37447552204490        6.67601533083791     
   5.92715070381925      -3.311438714505552E-002   1.15642572017593     
   4.29057476595512        2.22905383501403       0.437128375275712     
   2.22487253026934        2.24497465073398        6.45451231292560     
   2.43997085044238        7.92516716505988       0.398013417024048     
  0.331656256352994        1.47307870094125       0.716168737094334     
   6.09645211088168        6.09521260150007        6.53631008608151     
   6.43549196137247        3.76919463495860       0.554292224999360     
   4.22888627717493        5.57271351629412       0.854152332792012     
   2.63925147448963        5.33915231052511        6.58870249947404     
   1.98511041573003        3.98736725228159        1.03290073536097     
  0.397990071953145        6.24017522215122       0.289903356860051     
   6.14672451897292        2.36892540420030        2.88260118420829     
   5.88138470579212        7.80439230136451        4.29529817265125     
   4.38016375419532        1.89281195812212        4.93218658984115     
   2.57443913583864        1.71061572580293        2.68444856849594     
   2.83619610354624        7.61646358591261        4.85083955968504     
  0.232096969579495        1.37414176275657        4.23787001679383     
   6.81702266722069        5.55364080226730        2.89109594183164     
   6.51412391345959        3.87683459933566        4.98854515877086     
   4.24620735516677        5.50205638464241        4.06390598992992     
   1.98583262785843        6.29653429512789        2.67032209045256     
   2.03800408614941        3.89731599106510        4.35928020760245     
  0.576157809307696        6.16469147806667        5.06375731222058     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.444436425409     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.233421864939196      -0.914567469109415       0.709737475737538     
 -0.536049850709873       0.756155451974061       1.231674509488851E-002
  0.413718820998115      -0.107201732561054      -0.478878642032128     
   1.31991953780574      -0.374289785855950      -0.535372898635447     
 -0.889289690385878      -0.660713638469569       -1.00074983528984     
  3.153761151480557E-002   1.59649755995604       1.771654546099801E-002
 -9.370882836893243E-002  0.928862242020850       0.568953694347226     
  -1.30010248615183      -0.615560054146853        2.04135859422136     
 -0.658231172331933      -0.668915548450109      -0.190977811316719     
 -0.679252849531159      -0.461165186260521       0.471337837545665     
 -0.127704485349189      -0.129572080973234      -0.719955951097269     
   1.36438128539638       0.152181294291677      -0.540669081142450     
   1.10443469661872       0.504295093643353       -1.16813742672547     
  0.492959967212136      -0.268789157500218      -4.775641937511415E-002
  -1.16308751091420       0.860236165870637        1.19524884699267     
  0.784201771191077       -1.76833877113358      -0.971871445477299     
  9.614115378285330E-003  2.919248240763347E-002  0.486483047756564     
 -0.115424006465779      -0.883114280915814       0.172223055487075     
  0.176509551324834      -0.423192581059845      -0.181917528258983     
 -0.886544758239250      -0.572312607973467        1.28820632999631     
  0.804921877288872      -8.645335560110469E-002 -0.671634937971322     
  0.292866434321201       0.874520642274756       0.196343015537742     
 -0.619195174218810       0.240124863943099       0.517708697619968     
  0.842967071042343       0.369959433400198      -0.342247825891318     
 -7.528783254638122E-002  0.151877562193451       0.540177342787652     
 -0.236074487686024       0.794211534697618      -3.057715549740969E-002
  0.766903566371841      -0.219104442013129       -1.53865976414394     
 -0.500613377996682      -0.250136963459682      -0.235426276316766     
  0.167644019885733       -1.07128703981741      -0.777016947480777     
  0.392551097212691      -0.129944635515182      -0.140974323744216     
 -0.610996264972087       0.365275675189597       0.110520615061853     
  5.798891158897506E-004 -6.765052155621246E-002  2.286818005999898E-002
 -0.538135830382538        1.79703986379789       0.808488483578069     
  0.676652146203757       0.257198555319393       0.490481695375998     
 -7.050200372432955E-002  0.286946471477277       -1.37792395457238     
  0.414591524909482      -0.738535365857352        1.18942048530715     
 -0.760992562276488       3.419106243171367E-002  0.530963162067455     
  6.221478905715015E-002 -0.181885806329941       0.178619330578603     
 -0.430613394055665       0.615211536101246      -0.535708285453133     
 -5.546834599971221E-002 -1.375414272733796E-002 -6.355706189448540E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.36455133747801       -28.9201436763018       -20.1533068077555     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   22.9864768483442        19.0152586621324       -14.8385164633246     
**************************************************
     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
--------------------------------------------------
  4.339707670609315E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90073601012956      -0.157339243404199       0.239838672661621     
  3.077101566465202E-002   8.11870714899416      -0.174632707389490     
 -2.381362045867929E-002 -2.459157516584690E-002   7.98272732062974     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.46553246365321       6.174103091655235E-002   6.66591701771006     
  0.544808896798197        7.96641712461511        6.52172447090591     
   4.52096364948982        3.95014844631814        6.70095356452707     
   3.93604327568349        7.80408964316140        2.71958720936379     
  0.561589145231089        4.20557139656148        6.65670581143408     
  9.710082112525197E-002   7.75534503550004        2.40324922550331     
   4.22795379784213        3.63386001642325        2.57682711282080     
  0.354346680076656        3.84812413729463        2.46868673475991     
   6.31148999430753        1.84624682450531       0.834792504534247     
   2.37890891979832        1.87370707389147       0.555995110573735     
   6.20756139752259        5.92726526752351       0.791248581095578     
   2.28257647126355        5.94446978259034       0.696786701813989     
   6.23113508525760        1.70769219876864        4.79300828595626     
   2.15003722164082        1.98370157642464        4.60419449195180     
   6.38059123283056        5.73326540662797        4.65562534872870     
   2.39168057953091        5.86947421626630        4.64438614148151     
   6.45001619936913        1.36859787248126        6.64215538183141     
   5.86672528999618       1.239004888187260E-002   1.13965410157828     
   4.29520113150178        2.23530721537644       0.410439629615651     
   2.16819216478312        2.22386984046875        6.45497934995862     
   2.47713104500689        7.87285988621421       0.403222715863555     
  0.371966191667551        1.45412623543585       0.717207746991765     
   6.09447732247184        6.08299297789567        6.54540490925248     
   6.45328783870330        3.72552231484657       0.527947823193434     
   4.20611571040410        5.57050746238829       0.866388569450488     
   2.62500460489846        5.31994188318996        6.57636324711898     
   1.96714055665561        3.98242168381554        1.04617873529963     
  0.394811836986673        6.20356360076296       0.265021494486105     
   6.14845889831693        2.31487530266495        2.86890067544951     
   5.89394147293857        7.78644293636412        4.28296989142811     
   4.36481110264423        1.88506748451111        4.94252695011049     
   2.54172189897812        1.68355606333712        2.71210789323688     
   2.87218612064623        7.57999004642720        4.85496087618025     
  0.241413427864788        1.33210429432649        4.24343338797333     
   6.87760957536667        5.52614864357370        2.86249395663343     
   6.50561202761277        3.86978898874916        4.97139436215102     
   4.26194713766016        5.51446837295779        4.08198993426848     
   1.93002832024374        6.29283735206814        2.68330773257310     
   2.06492243743881        3.86684302663684        4.36399383290048     
  0.604395209080660        6.14681848572757        5.07549921041788     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.307048027695     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.200721533093718      -0.932214187996614       0.609719507135021     
 -0.469680636028184       0.876245291934130       2.181967650108953E-002
  0.209305626924325       7.120625624965083E-003 -0.534396076921040     
   1.18862831757402      -0.223523770242990      -0.405774215085554     
 -0.863263641693847      -0.731493123626653      -0.768341339876021     
  0.155377535771629        1.83662099750833      -4.481416022966273E-002
 -0.176010069649467       0.792160075213758       0.676708233799659     
  -1.20430990182250      -0.905534725216617        1.90417673102904     
 -7.901253532336280E-002 -0.686258907183144      -0.200512013274366     
  -1.07257383341402      -0.344296354737369       0.523051078297237     
 -0.321927530545621      -0.283807808863834      -0.742343195434472     
  0.907332670703489      -9.794038009246717E-002 -0.510972166010238     
   1.15693980920819       0.199510983281219       -1.46186866513256     
  0.595021730121506      -0.709274846288549      -0.448283262197051     
  -1.11661954040132       0.785476995902351       0.924469891633720     
  0.800759338363209       -2.35570621298219      -0.848031846875847     
  0.235182535308135       4.392334164246318E-002  0.851952517397313     
  3.827436479845349E-002  -1.19755871838403       0.152637477635604     
  1.503194611264569E-002 -0.354442142254377      -4.759383099986523E-002
 -0.715591451358721      -0.581355569453577        1.41632405179332     
  0.735308368648004       0.121171867487247      -0.733012580620279     
 -0.227531112385782       0.745789318794349       5.916589130713268E-002
 -0.526580689790272       0.207549648834544       0.347441720802851     
  0.721445503228451       0.625236893840351      -0.266428056764062     
  0.270469506481725       4.887846690886972E-002  0.575588491272521     
  0.111719920659508       0.746835871706955       2.307585381028589E-002
   1.08813824699269      -0.150077551796919       -1.66562089562155     
 -0.281109399769255       3.277487043330846E-003 -0.249191085562863     
 -5.537735323308275E-003 -0.746354804463921      -0.604796950329592     
  0.380339944046852      -0.322650837783154      -0.194386186633837     
 -0.541068245528374       0.469026154689162       0.106565250373692     
  0.286243101246836       2.957298670810638E-002 -6.269342300793281E-002
 -0.621844886123484        2.21413138330276       0.841499407687528     
  0.527564567545158       0.490653436676848       0.700021164870142     
 -0.683331743509939       0.497145339954289      -0.805898726918887     
  0.402435543504767      -0.614238973175666        1.13022053737077     
 -0.770088237657060      -0.235093300068451       0.205370076697179     
  0.528818167515442      -0.269222106393092       0.241981650994062     
 -0.451333037581497       0.992823958995010      -0.642744594812582     
 -0.453018177991868       2.604360163825174E-002 -7.580301977713091E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.44594267751500       -19.8822572340498       -19.1615022166485     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.9786618970641        20.1609190232877       -15.6265873964840     
**************************************************
     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
--------------------------------------------------
  4.339707670609315E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90283715991105      -0.158706519219575       0.241967997508203     
  3.074581000768881E-002   8.10440808300003      -0.184080533240464     
 -2.383925595686834E-002 -2.461804813663291E-002   7.99132077207610     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.47133821769873       4.913648416744211E-002   6.68686394643060     
  0.533285185442149        7.95428678958643        6.52522404239177     
   4.54308237065533        3.94521142963958        6.69728192180464     
   3.94041234037461        7.77702444339637        2.70091599578467     
  0.561860119943489        4.19764711575870        6.64895764090523     
  8.776476739116051E-002   7.75156957191286        2.39552992328157     
   4.23090195851013        3.63577627298867        2.57794826565903     
  0.363406663540648        3.84196995575622        2.48617766759791     
   6.27864181450075        1.84278463430643       0.839281019327747     
   2.39394493226522        1.84765953020962       0.560053566720502     
   6.22337409346632        5.93369646121390       0.782238457734115     
   2.29913134795125        5.93355181467888       0.686428347699338     
   6.22439819623500        1.72703485080201        4.79343957037416     
   2.13308915523877        1.99026497165000        4.62737077608136     
   6.38323968787909        5.74287840931412        4.64968260602829     
   2.39871255386001        5.86749480935941        4.63447432180377     
   6.41718007455734        1.36633041308007        6.61582552499271     
   5.81270539709214       3.900404301262601E-002   1.12396543511406     
   4.29980490259742        2.23975406792209       0.382613767843001     
   2.10246175238778        2.19600185241163        6.47891414050200     
   2.52450504090755        7.81801470076121       0.396329865970565     
  0.410392496978860        1.44701092816776       0.718493613811402     
   6.08679729159510        6.07075397786287        6.55671601814886     
   6.48080378566815        3.68617226852098       0.497695096767139     
   4.19062000666971        5.56789370204200       0.888604668718028     
   2.61405299745704        5.30736442944049        6.56690549713143     
   1.96272858086378        3.97855968671411        1.03647487188706     
  0.388525395636501        6.16784992040445       0.234686932833307     
   6.14892898379730        2.24790020352359        2.85400537038395     
   5.91518539795696        7.75769831068740        4.27093170703851     
   4.34387614866026        1.88105837917347        4.95025319564022     
   2.50461348827253        1.65556291014657        2.74098800102970     
   2.90044798501284        7.56914988517778        4.87331417604337     
  0.252766334034197        1.29617041875153        4.25676277161900     
   6.92913069222838        5.50527085410130        2.82320449265773     
   6.50126041613322        3.85598333707683        4.96848052348542     
   4.27119476692246        5.52436875308346        4.10187414524800     
   1.88260337754336        6.28828467713713        2.70030861570711     
   2.08346965440559        3.85961762234782        4.35799772692581     
  0.624856638026682        6.12751758474333        5.08481526203991     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.292853878265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.116014026009276      -0.926132724667130       0.474103163833214     
 -0.358901037810583       0.924009632866385      -7.201219082294508E-002
  3.507568738081664E-002  6.306623186721147E-002 -0.554741703338199     
   1.01154863008543      -8.606360770768028E-002 -0.151842115918553     
 -0.846944261675919      -0.783212068448972      -0.536535260227153     
  0.294366536011549        2.00237286367992      -6.070314795645732E-002
 -0.259002151665260       0.651317678938509       0.754554854609655     
 -0.947122359090909       -1.09771869277497        1.54024251026483     
  0.365136962750135      -0.617437412559662      -0.299448638484944     
  -1.31316020304466      -0.190917236462249       0.530924208361304     
 -0.414338099293099      -0.429366625546196      -0.742765670622030     
  0.385495401163866      -0.401240103150405      -0.498182767098051     
   1.07513627428404      -0.103842474763626       -1.52083845029542     
  0.692740933234606       -1.07654440567025      -0.577353207753830     
 -0.982010730085532       0.580432664791182       0.618599189989128     
  0.723662486050577       -2.23518768695338      -0.565779549861321     
  0.441952000279681       5.880744730568921E-002   1.15058538068948     
  0.179200974355680       -1.48323408630854       0.144612889157711     
 -0.153266055330175      -0.292948243602186       0.128518281450147     
 -0.513188435761027      -0.547463576124489        1.20556443059744     
  0.607292966039821       0.474169020215533      -0.714860017924548     
 -0.567755430492546       0.517108770686117       2.606384718516972E-002
 -0.457297704329693       0.184592587731901       0.188049495671484     
  0.523129055588984       0.849953085213866      -0.144682105916401     
  0.638699503014914      -6.665894618991706E-002  0.594168045721775     
  0.459211448048250       0.681112941685648       3.467141383789464E-002
   1.14152373500981      -0.150374263797820       -1.46291908107794     
 -4.077491891362617E-002  0.277682031675575      -0.203074043802813     
 -0.131208640476677      -0.327841934255998      -0.459385947127302     
  0.336181394425748      -0.494751204244696      -0.243957941972802     
 -0.426081842489972       0.581106450989004       6.672113118050890E-002
  0.548201400816416       0.121353388239909      -0.249457028019197     
 -0.788328459240822        2.02672520821394       0.651064787013665     
  0.409080514221809       0.712105561621343       0.843923026592991     
  -1.27414321134403       0.619324098561586      -0.180515400355494     
  0.367813424965692      -0.316135835262958       0.933469882934030     
 -0.710580497819453      -0.483627570431441      -8.687867480315371E-002
  0.943207180764749      -0.325424281779095       0.199665299262041     
 -0.412698824439211        1.04681267495427      -0.659626306894586     
 -0.722073178662333       8.762679007382507E-002 -0.105014067448133     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.84589660327762       -14.6560240129552       -20.4442003899983     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.5116354807699        20.5005455546536       -15.1221774941539     
**************************************************
     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
--------------------------------------------------
  4.339707670609315E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90495210552254      -0.159451518455553       0.244746864421292     
  3.071444619566600E-002   8.08960675118462      -0.192085866633652     
 -2.386368974074249E-002 -2.464328013494975E-002   7.99951138861635     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.47769871837130       3.414501584637950E-002   6.70866198440778     
  0.521143751044468        7.94376915501705        6.52975064766929     
   4.56602520930431        3.94138988803201        6.69331075065163     
   3.94748334570566        7.74960168141744        2.68209373169191     
  0.561273684413059        4.18734913159327        6.64151758303508     
  7.945620409121247E-002   7.75058943852408        2.39012234233852     
   4.23294240137580        3.63999799224700        2.58042875186455     
  0.372205135967887        3.83375090480798        2.50624694997468     
   6.24875731391812        1.83532948698990       0.841523601573313     
   2.40377694240305        1.81901450584467       0.565176631635780     
   6.23734629825837        5.94068825578415       0.769426604231980     
   2.31714795633660        5.91862916034410       0.674222164224459     
   6.22276445062092        1.74642575449657        4.78723619614484     
   2.11888507911793        1.99193375660684        4.64858627973355     
   6.38349998299510        5.75535019563242        4.65019500030854     
   2.41049261764245        5.85581288212675        4.62370370637149     
   6.39357565748028        1.36855077113189        6.60253592527132     
   5.76309165304917       4.683016983013298E-002   1.11317351909429     
   4.30376703692824        2.23775499040953       0.352350102860426     
   2.02750909945159        2.15970174465521        6.52190236066923     
   2.57601792940607        7.76784214873964       0.379162313336297     
  0.442603735025024        1.44400929257567       0.717219313609568     
   6.07406900595955        6.06356456883677        6.57031896737103     
   6.51679157703666        3.66032396601668       0.467929136137363     
   4.19057885203948        5.56379718036461       0.924530937458986     
   2.60926603045437        5.30278004073837        6.55525796165894     
   1.97449346999637        3.97922844414894        1.00863889641530     
  0.384133222376285        6.13831005746751       0.204984947837737     
   6.14643849541824        2.17517654625692        2.83384021799451     
   5.94317158203739        7.71959930812950        4.25880285574753     
   4.31568522385242        1.88422876593647        4.95816180542390     
   2.47074410246485        1.62953161183597        2.76687956700272     
   2.91872619270580        7.58317509432470        4.90071233687557     
  0.264919891253027        1.27180367208848        4.28063367479605     
   6.95785767276665        5.49239537375263        2.78184673972185     
   6.50577366218231        3.83827399839268        4.98293017508636     
   4.27256501801970        5.52665871317857        4.12064365928039     
   1.84618556732053        6.28164962941655        2.72268197950966     
   2.09486554994154        3.87754319300868        4.33757916093287     
  0.632475048386537        6.11245334073705        5.09080283971501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.442185475709     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.883876766268005E-003 -0.865458918705656       0.304203291923872     
 -0.199350627458176       0.939741124157309      -0.245712568664319     
 -9.432790637798329E-002  5.034812294421234E-002 -0.539717441305969     
  0.821589793346594       2.715235880841683E-002  0.161531471082749     
 -0.833462091654819      -0.791497643006181      -0.334989526486647     
  0.422671317899377        2.02310595690951      -2.880093581575475E-002
 -0.340267643602065       0.528231116834882       0.764951215767511     
 -0.639817844136288       -1.06858959317811        1.00469196584211     
  0.693188819315697      -0.450916956154944      -0.492229621518123     
  -1.44055982691140      -9.446005776908288E-003  0.479632423825099     
 -0.429331904556312      -0.567905675699617      -0.700889022000761     
 -2.060150261810909E-002 -0.654259719450538      -0.494855849101550     
  0.870116901027889      -0.383217491202361       -1.25991168946956     
  0.816601957325967       -1.27212252005026      -0.450238435307423     
 -0.806024642074317       0.345491919659016       0.357132614114988     
  0.448562365931017       -1.54337682800894      -0.149673219163916     
  0.547538231865055       7.607113695818261E-002   1.25054898424941     
  0.352765060199859       -1.60318315510885       0.125836174281242     
 -0.315271926516969      -0.229204305619808       0.313657444852203     
 -0.259498597880642      -0.464679769353069       0.692174843635303     
  0.462747336074937       0.833236766023636      -0.619412623201122     
 -0.764828559846159       0.290452593078723       0.132957260789818     
 -0.409442338257238       0.156606361817750       7.189257523511411E-002
  0.269312577365750       0.830371998113806       1.216663572716215E-002
  0.837683647837073      -0.152684156923180       0.557268203005848     
  0.747670254018807       0.587613608883009       6.101513609040229E-002
  0.936701723166520      -0.235242266391397       -1.00890717076369     
  0.156285113816245       0.509832816252182      -0.120419116529947     
 -0.172782672554338       9.317145276626650E-002 -0.247824092984672     
  0.267785429861922      -0.589357897941295      -0.266501771252074     
 -0.231354694735994       0.691571393292069       8.993510418913922E-003
  0.720112905087201       0.204709783337282      -0.464938941877622     
  -1.00311095064714        1.33776698095698       0.297720192343764     
  0.311107531828529       0.889119320110883       0.848218785983348     
  -1.61309528052238       0.575813273869095       0.310347213777128     
  0.324882175669852       3.042973232807477E-002  0.638795469314032     
 -0.575403915876712      -0.626443491120823      -0.281980788395577     
   1.24335300485976      -0.336097395832047       3.694757296066545E-002
 -0.364151409722279       0.712007743359328      -0.572127428129289     
 -0.749091483572191       0.105298149708360      -0.161736727855333     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.85552291025052       -14.5232485062260       -24.0699197091763     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   24.5849024167198        20.6563774147859       -13.7100057593423     
**************************************************
     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
--------------------------------------------------
  4.339707670609315E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11705069720557      -0.114051987559994      -0.250374282192790     
  2.877728805826859E-002   7.89739929251996       0.218778627525149     
 -2.394100869492805E-002 -2.472312498098143E-002   8.02543000633398     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.49630820145386       8.807503905059469E-002   6.48872613196091     
  0.642520100314299        7.75193741301983        6.73485458407237     
   4.51624952401113        3.81155033613989        6.73985014555692     
   4.65954290897438        7.75491063913123        2.78173377199085     
  0.508795611012751        3.88313652504262        6.79852778036193     
  0.654443681336682        7.66334814539515        2.80202145323570     
   4.40019258169242        3.68136550177127        2.69627179364727     
  0.200015259586156        3.69481773850714        2.56887440667264     
   6.41799744184489        1.72660461457533       0.421763428605484     
   2.40070673074604        1.70230491660551       0.618128956778918     
   6.63190252805666        5.65755791316650       0.645977889370168     
   2.58721139532496        5.66573138099963       0.838790365371167     
   6.77708943054679        1.70000764059885        4.45547114583956     
   2.33217811724738        1.82963576882527        4.64703543231184     
   6.50817157733385        5.69411573497687        4.63728168775181     
   2.55732711282723        5.69171324189554        4.69585018328129     
   6.89406597036502        1.42967476746611        6.35654217520604     
   6.25488013924389        7.63786397536880       0.831265125175859     
   4.51847877869624        2.10123103238629       4.111097209017840E-002
   1.95202408846349        2.12250088940089        6.79617924148174     
   2.86714122291268        7.71491508160122       0.518657405460329     
  0.438329539497434        1.37231764190782       0.951026253725579     
   6.13350217449285        6.00052757506666        6.55605255256638     
   6.95475700526695        3.62570505670575       0.364714152175241     
   4.71643665278278        5.24267106525302       0.907282357032251     
   2.70889834328338        5.25907712388178        6.67429475010241     
   2.24378822960857        3.64884996525566        1.11247231033952     
  0.429541909173039        5.89465089760195       0.355217113995689     
   6.14822274817412        1.98142287943744        2.58759137947173     
   6.45997853588257        7.76383028818159        4.18699633100807     
   4.22415326191933        2.01421369801120        5.12818594332520     
   3.08320706836183        1.48940065527206        2.45040246591813     
   2.68193723443432        7.59460038471338        5.00094574949005     
  0.471560170081230        1.81646194005282        4.31417267270438     
   7.05906622004783        5.52093955363389        2.65020523024258     
   6.87005646926918        3.76824218761694        4.78779963221874     
   4.61177906809104        5.55481939202504        4.23484591198500     
   2.19049477169765        5.98234525572683        2.71606600340068     
   2.46625103073545        3.77627087309823        4.18262410612106     
  0.378716343742160        6.09826080276589        5.30909413656795     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.219693201841     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.615030419278131      -0.915664579772401       0.274671428742554     
 -0.612914225135226       3.334044623661406E-002   1.54228751239742     
  0.517180586491515        1.39553612748954       -1.28809562382888     
 -8.123256668832943E-003 -0.999839389662897      -0.945644247749935     
 -0.588653483236124       0.909657577880228      -0.140177641309199     
  -1.29380972457910      -0.398805703393767       0.303644170198216     
 -0.440172752131534      -0.382695631947585       5.032226624300705E-002
   1.32860233985384      -1.310033490713977E-002  0.821619419502989     
   1.48929579406895      -0.961761005456880       0.249465413909960     
  0.728672987925448        1.09249156566151       0.429327583034594     
 -0.601564389071453       0.622688302388953       -1.02446602639486     
 -0.144211751992759      -9.717567802910154E-002  -1.35684622676984     
  -2.77710791236052       0.846472059211922       0.399480815133053     
   2.13655335413174       0.811247477045749      -6.921448016735832E-002
  0.908472682559339       0.413660137430610       0.335439184497098     
 -0.275274403535205      -0.717879418876638       0.107458883188651     
 -0.111266654427049      -0.177897576634743      -0.106869745394668     
 -0.397215804600814       0.473420391360626       0.226906931908396     
 -1.938675881748418E-003  -1.34663669065514        1.02456424802661     
  0.447964508479631       -1.10788812794273      -0.499566151648203     
 -0.301357107111872      -0.302588055413891      -0.536543463668209     
  5.750753797483763E-002  0.524307036673461       0.293386595185615     
 -0.247349607161066      -0.244047560703542      -0.585686045663783     
 -0.264155314606762       0.170873990747513      -0.436593069630252     
 -0.454300313759822       0.302138371557482       0.256346624698077     
 -0.280716212146318       0.380621881655876       0.225772282170044     
 -0.181732623165057       0.215568466926596      -0.438134953288215     
  0.178908987898165       0.462606759123351       0.666566189841972     
  0.304903739627709       0.552786906676064      -0.185078873057052     
  0.464625709639875      -0.533631552834724        1.12938500343174     
  0.478884830371059      -0.543442931827351      -0.467800160383625     
  -1.17651736631643       0.128749830513751       0.335544200674837     
 -0.320529651602975        1.20426072291743       0.261005391774459     
   1.54879681502795      -0.819342185334959      -0.770385484351277     
 -6.856906374144400E-002  0.222185754851076       4.711976046965390E-002
 -0.332865624938516      -0.674072169552721      -1.137549489716498E-002
  0.978021657103940       0.186769258301282       1.451946449953179E-002
  0.372505217938976       0.175877932501152       0.480336899277204     
 -0.945100588608381       8.329163286449604E-003  0.453848641688802     
 -0.764406910077656      -0.896705397865586       -1.07686016362933     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6313841016199       -13.1199019656142       -28.1967825852659     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.57452863421422       -20.2007991779924        14.2688165341265     
**************************************************
     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
--------------------------------------------------
  4.339707670609315E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11658820374022      -0.133572304313501      -0.251237462984859     
  2.878915527719406E-002   7.89550101736117       0.212404891603826     
 -2.392603943968246E-002 -2.470766670298025E-002   8.02041205944236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52767195196485       9.069566425997730E-002   6.47553722090452     
  0.640980471658731        7.75964625164714        6.71849790292080     
   4.52780981055605        3.80460520460300        6.73244402095349     
   4.66921592810157        7.74078316650380        2.78164401169703     
  0.510972895564725        3.88501281617248        6.79832140192684     
  0.648771319392299        7.65780422473033        2.79667449331521     
   4.40333946130954        3.66899189113792        2.69022965346091     
  0.213292410724210        3.68453985468611        2.57174990193452     
   6.43704458891022        1.67938647446366       0.429220187046943     
   2.41284936235018        1.68389186498118       0.580162917643516     
   6.59591387963531        5.63631207058405       0.650392396886499     
   2.58983893495057        5.64625042705907       0.837740965437093     
   6.78831343985215        1.67880382221093        4.46908317584703     
   2.31726808444579        1.82625438963856        4.66191318318112     
   6.52659699432757        5.69486722198947        4.62706971944084     
   2.54467359528063        5.67302077672549        4.67265414660957     
   6.91470891606041        1.38298066438962        6.36353914267246     
   6.23649068508727        7.63711119596062       0.774054755203496     
   4.52415591552715        2.07783451445055       6.010429211668860E-002
   1.95000405750613        2.08180539723517        6.78409491333149     
   2.87715689546668        7.69445664984295       0.492848971276373     
  0.424087806600293        1.42133273350041       0.957059682393554     
   6.12132138983492        5.96082512257402        6.54508088083889     
   6.95351988438152        3.61313400621650       0.367555194173666     
   4.75569533418499        5.24594285842914       0.914077884820104     
   2.66772421163686        5.23786774396912        6.69791741668094     
   2.25955970419634        3.65548452585404        1.11109191387473     
  0.443508984376581        5.89897513641609       0.358130072167118     
   6.11684517224509        1.95706229853069        2.59971856364230     
   6.47035020357381        7.72459149006437        4.15587420893252     
   4.21558648527572        1.99753833758430        5.15528182940815     
   3.09942197166170        1.49552867372803        2.38663307082422     
   2.67348916397630        7.59705366779665        4.96642041535584     
  0.474658705677288        1.81047843570006        4.29611569304948     
   7.03732593673697        5.49851476232122        2.63735200422412     
   6.82494668995958        3.76760530694799        4.75280560283535     
   4.63653050448198        5.55543570045069        4.27633904976964     
   2.18885845337207        5.99354475654936        2.74205115362579     
   2.46040089028745        3.77553092691526        4.14621604678751     
  0.376442117077240        6.11665807179090        5.28254740865755     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.260585562050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.311857018945468       -1.13923169574064       0.361195773348345     
 -0.380434284880874      -0.245427070621744        1.71263021097482     
  0.388902519976150        1.33048649073166       -1.12269133422656     
 -0.399091017135635      -0.863768264908203       -1.08213655033343     
 -0.578816618819685       0.939085359662751       1.069743267622299E-002
  -1.15948876336130      -0.287740476012885       0.180173367236523     
 -0.333418627380566      -0.435279880542272       0.123900509488594     
   1.20256533784311       8.295691562132057E-002  0.584650954029959     
   1.32305051971445      -0.353107292791109       0.223791768784304     
  0.833331759095634        1.11271976487816       0.947404364708183     
  0.302700824752195       0.634376457449393       -1.15918846707969     
 -0.317901237680248       0.119195452180761       -1.29549451293816     
  -2.96723862206471       0.874384748679846       0.107508114024546     
   2.42417157604626       0.716985837635127      -0.176143005050461     
  0.637616890468197       0.131113116449479       0.265427039045202     
 -0.125151650207708      -0.373814510880490       0.474485828000763     
 -0.209453185381890       5.137564558601750E-002 -0.232589924639597     
 -0.342820218920748       0.299705570505716       0.463452757762232     
  0.204810307852120       -1.06104579371884       0.654440762165334     
  0.225557766182506      -0.759195861168690      -0.599393461095999     
 -0.346618413270278      -0.358102463352392      -0.517484596756187     
  4.857006150244275E-002  0.269795677101958       0.403644693436793     
 -6.494297678683641E-002 -0.196430221766717      -0.495829072183006     
 -0.281570889294709      -7.667246405864288E-002 -0.476793864502029     
 -0.963903614096818       0.197789265835573       0.267834719563000     
 -2.705872825754307E-002  0.204077358953799      -8.376161681984315E-002
 -0.189427764081916       0.239795816178646      -0.510246680906325     
 -0.163911812888988       0.444781095411080       0.686059243690839     
  0.483240258108470       0.451087612194987      -0.165560610048491     
  0.580116941727053      -0.708132932945123        1.32515694308796     
  0.464907977362404      -0.354396541624689      -0.636132753069529     
  -1.08478546151143      -3.394598613249990E-002  0.578982876475495     
 -0.310484763629099        1.13864699799158       0.310795588466094     
   1.41401385487150      -0.739022196630202      -0.761605513450317     
  3.710129178097769E-002  0.285845126701828       1.449248879358557E-002
 -6.744919065228575E-002 -0.434248870759115       0.281703236664493     
  0.711537435663658       0.105315661002032      -0.212669293142697     
  0.450136229350870       5.932285520233235E-002  1.401910419575866E-002
 -0.943265797299609      -0.232667674346378       0.596226849736569     
 -0.831061071926300       -1.04647111801384       -1.08012431890761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.9153332592968       -14.4430765660453       -26.3024358250695     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.30440187668494       -17.0729705016379        14.2879043373823     
**************************************************
     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
--------------------------------------------------
  4.426335766965765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11724872343996      -0.152288259831703      -0.251168529724916     
  2.880077687242195E-002   7.89156425916747       0.203557724744399     
 -2.391014602886730E-002 -2.469125407863549E-002   8.01508432000913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.55984917495820       9.138135237232085E-002   6.46329671302164     
  0.637997631715263        7.76546478828214        6.70345429199165     
   4.54100793912575        3.79852754735502        6.72332698469572     
   4.67872559161919        7.72365086124725        2.77788011460481     
  0.511880780900972        3.88836045564735        6.79656963245878     
  0.640476113263115        7.65006276129904        2.78981696528877     
   4.40606937018562        3.65520967137281        2.68417946827295     
  0.229098740883235        3.67444425832796        2.57400114717812     
   6.46198597637587        1.62952556315427       0.440465250790842     
   2.42756725817327        1.66947031925875       0.546145198672739     
   6.56355957805047        5.61787501977807       0.649429391066410     
   2.59135624051862        5.62565775714220       0.830590730905134     
   6.78905430949060        1.66295473380209        4.48412841060727     
   2.31181933643776        1.82625052883012        4.67574323305436     
   6.55135856091020        5.69578222290229        4.61573088753454     
   2.53112655502505        5.65358120088318        4.64940226488340     
   6.93446735931251        1.33910527775233        6.36777837314071     
   6.21865341719382        7.64100642641553       0.721514396492341     
   4.53270351714100        2.03893756558681       8.694383028307356E-002
   1.95107759507472        2.03272379907852        6.76231215181580     
   2.88297910651246        7.66998770667351       0.455182391777965     
  0.408743826041515        1.47190756997461       0.972273523932474     
   6.11071791355383        5.91438846798624        6.52791142622053     
   6.94895727769023        3.59958433262216       0.364351691929663     
   4.78331978064092        5.25054773404944       0.922472207583600     
   2.62528771372708        5.21717430429534        6.71530873935960     
   2.27537114043265        3.66128221720776        1.09977953288446     
  0.452294595393081        5.91161870374872       0.368651073007819     
   6.09173126872545        1.94074752598752        2.60853145221140     
   6.49005733298596        7.67427937564125        4.14421655049247     
   4.21092431947866        1.97323446864553        5.17355605789456     
   3.10169816891789        1.49389823588804        2.33501734440750     
   2.65876902857648        7.60963860614860        4.93526714974661     
  0.496679620659961        1.79302674902140        4.26998891743662     
   7.01854954879846        5.47553720732109        2.62055377942305     
   6.77967147100849        3.76406739171086        4.72231936920151     
   4.66776551154310        5.55521496456736        4.31335482015160     
   2.19513923294970        6.00854315781083        2.76805594168781     
   2.44125174038092        3.77590433382687        4.11984910077637     
  0.368257382294726        6.11876087211019        5.23547160579250     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.362490843145     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.700713932768200E-002  -1.34934564540356       0.458803720253504     
 -0.122325375744386      -0.576637049821890        1.68526865064628     
  0.280212713180043        1.11726379600494      -0.872136882891568     
 -0.715869634787053      -0.699856321409233       -1.13026671301115     
 -0.534406975877435       0.878685126645807       0.177358766708026     
 -0.975545969693218      -0.181051492354943       0.115671594197454     
 -0.259401456047390      -0.476620401270455       0.156367548032420     
   1.05368991375513       0.117210123692514       0.365792218728631     
   1.11733402616786       0.446528190368363       0.144390613692449     
  0.910947898573263       0.986032045249637        1.35737300964204     
   1.27200867168062       0.623496420523676       -1.22010549723825     
 -0.459122011765980       0.407521727691831       -1.20064055429587     
  -2.56139525596720       0.855913918306963      -0.192891349141721     
   2.60640502086039       0.517599324081651      -0.300043202090456     
  0.325391132757301      -0.258203902933898       0.129468968567360     
  2.075958185238160E-002  5.463563860603678E-002  0.859340211509867     
 -0.311063909511130       0.274969677335882      -0.193051900457121     
 -0.281759546244253      -7.047636373093970E-002  0.676985009314153     
  0.404229748998761      -0.627973166965734       0.192217046905997     
 -1.398162417013236E-002 -0.344631156846864      -0.640910692830324     
 -0.379709175957373      -0.392195214567023      -0.442328538901286     
  2.628686765320839E-002  3.977175260707567E-002  0.415847699767543     
  0.155425974819041      -0.130945564493837      -0.496497130950438     
 -0.277049556736450      -0.278235028045349      -0.499653299055550     
  -1.62789198273086       5.011111227864396E-002  0.270065403211179     
  0.238987123895609       4.177683707213278E-002 -0.342302896928112     
 -0.201609609695379       0.247600539465712      -0.506470906510023     
 -0.364649880487264       0.397433633014465       0.619445880378291     
  0.579886566645775       0.260983102462522      -0.157063964446464     
  0.504031570611739      -0.838396590875081        1.28350280165093     
  0.508447961872133      -3.720364879741790E-002 -0.785038592722680     
 -0.921127753298986      -0.160730246416984       0.832752223315803     
 -0.278940094533236       0.942963369839251       0.373244243116372     
  0.730838400963996      -0.633435288710385      -0.675632364169932     
  9.849791466414302E-002  0.340556125824301       0.191044517185523     
  0.126601924061264      -4.363655580313542E-002  0.485222546784437     
  0.317917981290469       5.726814792465682E-002 -0.437580035458747     
  0.527246884289252      -7.820585281576228E-002 -0.536881017543475     
 -0.810182633201933      -0.481382361698342       0.663175023109815     
 -0.731553640991923       -1.01519401921429      -0.840346659609187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.9146297891985       -15.0902035698423       -24.1659954742147     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.42715123724107       -14.4026780183979        15.8724210369105     
**************************************************
     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
--------------------------------------------------
  4.426335766965765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11855229023586      -0.170371750369101      -0.250799818127348     
  2.880851114973707E-002   7.88597749684665       0.193949719709570     
 -2.389661809732388E-002 -2.467728421015513E-002   8.01054952912976     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.59215362836546       8.804795136640811E-002   6.45226909946356     
  0.634125908107158        7.76955850212051        6.69170424759675     
   4.55485496671866        3.79524608579183        6.71326900404562     
   4.68714893532445        7.70365073678726        2.77272610185129     
  0.512827261557851        3.89135443978870        6.79554544055481     
  0.629648357374439        7.63958016856302        2.78292000438941     
   4.41006444137011        3.64080260288751        2.67842331612951     
  0.246326359179017        3.66350447085852        2.57658071965706     
   6.49080360189457        1.58159711545178       0.453320710812827     
   2.44919617359727        1.66004795026540       0.518703114867283     
   6.53766374081733        5.60150247644529       0.643248204465440     
   2.59041102198973        5.60503484462695       0.818333007349917     
   6.78071936386865        1.65031746920894        4.49769719752812     
   2.31714410036546        1.82818966393145        4.68901108586033     
   6.57772487410187        5.69591764284545        4.60387539239912     
   2.51755960633582        5.63517718374788        4.62943912332828     
   6.94585073511680        1.29966839399899        6.36905831222503     
   6.19852436574531        7.64109679776954       0.678105567937386     
   4.54628966861972        1.98857830570807       0.117876222588679     
   1.95351701565817        1.97962319335362        6.73251597910853     
   2.88490835322053        7.64184614730789       0.411723487507809     
  0.393814880440434        1.52183426278744       0.994782073964861     
   6.10161503880138        5.86176744757011        6.50781279452610     
   6.94020299540068        3.57749064827844       0.357591030484791     
   4.78833767369451        5.25725493666394       0.937931438328100     
   2.58591095452759        5.19399657463249        6.72778911609010     
   2.28965231404465        3.66798306060550        1.07949284093173     
  0.452058896988660        5.92920468914537       0.387465726156612     
   6.07505043099134        1.93042464737676        2.61618728874062     
   6.51705997928581        7.61377236401570        4.15158481509847     
   4.21016871805409        1.94793099595575        5.17640611407239     
   3.09481757183124        1.48782809360276        2.29535711213573     
   2.64023425646473        7.63187246154692        4.91295813322930     
  0.530652090816849        1.76684920600287        4.24110151344213     
   7.00411853738883        5.45194856835618        2.60087256262255     
   6.73966302036957        3.75348581632390        4.70052377770487     
   4.69820026919543        5.55267891859420        4.34262603498029     
   2.21307338933356        6.01721849801700        2.78905465909922     
   2.41034877858879        3.77067168432124        4.10502331199541     
  0.353240569401950        6.10641409460422        5.17331167674082     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.451382937004     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.305736282100056       -1.53518475713224       0.506128405206345     
  7.213684810982786E-002 -0.922072105931158        1.45374066029514     
  0.260678559084066       0.839402957129773      -0.668894368430631     
 -0.886512237759408      -0.565018398227482       -1.07416030130190     
 -0.581857929169675       0.748727991355102       0.241410849938705     
 -0.753242743051789      -0.138324093044336       0.120413217258289     
 -0.190744599294455      -0.471514969507479       0.235355542324115     
  0.849892469630522       0.142126761047926       0.245461992572054     
  0.853921910216059        1.30348664866292       4.182261229836206E-002
  0.898534744439050       0.769128723895697        1.53959702832078     
   1.98381896237701       0.572366794544484       -1.18774997590223     
 -0.514278894153214       0.732570537346975       -1.08487757061973     
  -1.93198660997312       0.848545268582872      -0.557684493045303     
   2.60303313571825       0.280075949082242      -0.465123475157109     
 -9.319089650236656E-002 -0.736201787783177      -1.181063446079225E-002
  0.141109006645318       0.426263517808882        1.21994200174701     
 -0.347462485707761       0.414757342870599      -3.568032766494579E-002
 -0.174793506188332      -0.589045882257751       0.866814038984120     
  0.506984192259098      -0.141517729753379      -0.274282751756657     
 -0.196717514935512       6.547311552596863E-002 -0.485927969939834     
 -0.420014660944705      -0.378083929063443      -0.323027882734531     
  6.258360612376715E-002 -0.203190111224622       0.353247743151148     
  0.355351251161330      -3.107472383258971E-002 -0.309870642154803     
 -0.266064807940795      -0.312822095924698      -0.512252875776909     
  -2.06088570957881      -6.463687148907689E-002  0.198023261982465     
  0.456467738957276      -4.891054095038815E-002 -0.564877623871386     
 -0.211057586497993       0.171772662028429      -0.462353188665375     
 -0.464563818222263       0.322425326845588       0.507594687566600     
  0.611462820741785       9.700254981540528E-003 -0.158870837885065     
  0.323822153508982      -0.423436382953591        1.06574554318952     
  0.588004562706503       0.313183558638792      -0.832186025499576     
 -0.737614162091024      -0.255597196441226        1.06266540233860     
 -0.234444783717080       0.611154828920713       0.409121493052851     
 -0.124908436915938      -0.528711622890788      -0.543000722058268     
  0.138427898281281       0.370180615208388       0.304911661101815     
  0.335955377061449      -5.567244867914290E-002  0.609652408097909     
 -0.182084161284718       3.668907374061125E-002 -0.643243338653627     
  0.531716619249344      -0.125095821422106       -1.07730413813607     
 -0.586176604615149      -0.623776762289526       0.667651278165234     
 -0.342261317287897      -0.840050419042035      -0.391342662944864     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.9153675473224       -14.2217603284831       -22.1569306574867     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.99642250590336       -13.1171642015904        17.8387527501346     
**************************************************
     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
--------------------------------------------------
  4.426335766965765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12036004755080      -0.187521287320554      -0.249565689954954     
  2.881681127807166E-002   7.87961427387803       0.183177682824858     
 -2.387858234776835E-002 -2.465865926013564E-002   8.00450364161786     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.62390120868254       8.242130216307378E-002   6.44135458992268     
  0.631568693132642        7.77180945110882        6.68043767505154     
   4.56979405739076        3.79535153521341        6.70138115983161     
   4.69579253091319        7.68122135926938        2.76478291227724     
  0.511827864196651        3.89488500711790        6.79286100676554     
  0.616554442005691        7.62803995013722        2.77603538474898     
   4.41423495336092        3.62571795687648        2.67327222275307     
  0.264949501962866        3.65369228766134        2.57850026794057     
   6.52439512009755        1.54065620493152       0.467066221822285     
   2.47403323210861        1.65511853010727       0.498245946345548     
   6.52059924031290        5.58983492830462       0.631942855105599     
   2.58827140983978        5.58674516137881       0.800091573463606     
   6.76401412900460        1.64179659818040        4.50682874990550     
   2.33387681120422        1.83164579219580        4.69999634563992     
   6.60506871319070        5.69352901687780        4.59016133632114     
   2.50550116804403        5.61784442208214        4.61412056879934     
   6.94915459584036        1.26989321361804        6.36954820059683     
   6.17874145667616        7.63230833867407       0.648255759062604     
   4.56681520312004        1.93492050363598       0.145101054310626     
   1.95903007990137        1.92977728537037        6.69523722947920     
   2.88281444026271        7.60758845237287       0.360626066384558     
  0.381448574118299        1.56771319076323        1.02206642723201     
   6.09619281425212        5.80805146426010        6.48791393041692     
   6.92474398629229        3.55390972929608       0.345656054001231     
   4.76757977130961        5.26408791411986       0.960540570507352     
   2.55333775553709        5.16952619342648        6.72793600905385     
   2.30014351685856        3.67208761752413        1.04620412847360     
  0.442005816167622        5.94586266382487       0.413990071344134     
   6.06907461702580        1.91923462396914        2.62040649922200     
   6.55202651496447        7.55376194598948        4.17352766400142     
   4.21636644710095        1.92978514488411        5.16115347602081     
   3.07841663667629        1.47965746476448        2.27105015987711     
   2.61690186883693        7.65836468148143        4.89639433804867     
  0.568055290474958        1.73194355403384        4.20628321772243     
   6.99494700351930        5.43419334784123        2.57885407046130     
   6.71010932748780        3.73461383956884        4.68742126952439     
   4.72191341305372        5.54776440882620        4.35924105159431     
   2.23949235680711        6.02133199521889        2.79274981436369     
   2.37598540050418        3.75797087220645        4.10056318088937     
  0.335895454981835        6.08338467054908        5.10107593940143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.525344687514     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.576863846432395       -1.64298534834588       0.536503729714985     
  0.235359985945227       -1.16896374963322        1.12877640115381     
  0.293631611667822       0.577410362570106      -0.515023471492744     
  -1.00187722972229      -0.475499548911903      -0.998578413994933     
 -0.642120087274048       0.555440099349733       0.262165949279189     
 -0.465956012746555      -0.143586677265163       0.154065795906431     
 -0.142600644363864      -0.426416004031267       0.290558102591560     
  0.646178860025083       0.157841769070846       0.173265934698488     
  0.464038571172254        2.02112253114565      -6.545225522909985E-002
  0.819007274260646       0.500804515180674        1.52370482974332     
   2.12565941387114       0.414884003507638       -1.04262079793358     
 -0.483148041444934        1.03745536154819      -0.961164056849041     
  -1.29063166749119       0.824824733681047      -0.845391642565175     
   2.29783925181409      -1.581421704198752E-003 -0.754289633480085     
 -0.678188243205832       -1.35734923951447      -0.144897835190443     
  0.220226099834924       0.711624425989982        1.38747958812464     
 -0.309930746719413       0.475409530447253       8.020320623854017E-002
 -3.972499009044080E-002  -1.02835537877316       0.982932355489104     
  0.511053747469251       0.238081805625142      -0.612467540785989     
 -0.324492767800443       0.400067710535391      -0.129571411605553     
 -0.452830338121137      -0.268887387511399      -0.188894682351435     
  0.144127333548080      -0.419882764797993       0.232279526154441     
  0.517435647692542       9.467480443470734E-002 -2.683235221132375E-002
 -0.221544996550873      -0.264374633797227      -0.480711374844876     
  -1.95534132445099      -8.433498906681386E-002  3.612833982014672E-002
  0.577697868392534      -4.679956090072054E-002 -0.709261118189484     
 -0.230689902822346       4.896026045130622E-002 -0.351201856066421     
 -0.461700623214464       0.256753118336526       0.340519178724911     
  0.613220772857660      -0.217324038604061      -0.130608540369840     
  4.415247277124119E-002  0.289452593536794       0.757056908492789     
  0.711960260264314       0.545874800037900      -0.775909388036305     
 -0.533468799033814      -0.328770640125486        1.18194458192233     
 -0.152704843014678       0.254004069613885       0.432332389876890     
 -0.800139185995573      -0.374080185218252      -0.363105245842311     
  0.141715312793026       0.348165849084294       0.377726488578677     
  0.482031437021232      -0.176330753258479       0.645163927043774     
 -0.562932116614204       4.913209342893114E-002 -0.782464748584607     
  0.499649086293571      -0.140245098291170       -1.37167447456598     
 -0.356664273393202      -0.629371808286175       0.599087303101130     
  0.270991556981377      -0.629422084657762       0.121005496713889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.3418254610653       -12.1068185446354       -20.1099006202097     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.39420209813068       -12.1134230957111        19.1618486837110     
**************************************************
     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
--------------------------------------------------
  4.426335766965765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03720322182038       0.226727577871729       0.225574827394285     
  3.004958679507019E-002   7.89906342943616      -0.207278159008609     
 -2.356825478075747E-002 -2.433819376441174E-002   7.90047660592376     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.51514226743224        7.92209808946953        6.96854000278457     
   1.53625443111454        7.82845297904464        6.77496410189661     
   5.35374594964807        3.92130302797694        7.01371316270343     
   5.11463570874972        7.60843699307755        3.01158510446507     
   1.55544346837525        3.97149807922360        6.93050521605343     
   1.13123386083244        7.57304693623199        2.79021985765706     
   5.16934123239956        3.75822765504371        3.11949280765113     
   1.28118805950362        3.62284373405326        2.95375314017811     
   7.25552725657164        1.95604681556301        1.13783826608580     
   3.52738568812185        1.89002443551771        1.15707129625351     
   7.32578213727072        6.01453872277433        1.07539375221334     
   3.46926111466037        5.89229584571572       0.905002432708958     
   7.33426281621670        1.88002556472305        5.19997940949601     
   3.34863468901156        1.85589157274718        5.10292784871894     
   7.37908884889572        5.87699744620262        5.06783864454721     
   3.31563306154224        5.78305475731037        4.99288573200074     
   7.43305330236961        1.57048947537078        7.19216953758432     
   6.86611996410319        7.86284285768635        1.27986446445260     
   5.51574252961790        2.43066634024621       0.761016121280355     
   3.18052169463269        2.25253784257410        6.98840160230907     
   3.67836140263137        7.91321718378311       0.700933105191292     
   1.02299964212013        1.16070732392487        1.13387437993108     
   7.07205181686020        6.04926278107409        7.02012708492866     
   7.96282511427655        3.84960236378616        1.09197945749774     
   5.23383657599436        5.67274986820209        1.39572371989709     
   3.83390129560837        5.63380535512887        6.83175353447336     
   3.14240935845941        3.90518541299196        1.24913902044566     
   1.56384926406630        6.11084199804115       0.522286501678439     
   7.15950232928356        2.15892575522610        3.08048968883835     
   7.09699697071412        7.74483706220463        4.85031460011543     
   5.41727066751814        2.10343525217948        5.38546967948342     
   3.59555196354077        1.68188165790866        3.18042673219139     
   3.73927360115521        7.82374717212047        5.10829531238447     
   1.27445289446848        1.45671410709178        4.76005740694982     
   8.00949086648821        5.68368395915568        3.07835808192175     
   7.72407770590344        3.82127994594733        5.38074663596293     
   5.42048113248577        5.74829896779366        4.67776771410260     
   3.08420792581683        5.98006013651984        3.01323369788048     
   3.25363322725222        3.75855423829563        4.80337470608967     
   1.31381760697587        5.86952316735268        5.38398592555469     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.829142625989     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  7.014294268862871E-002 -0.347261621224549      -0.974271110860199     
 -0.307641924446213       0.518207490032039       0.334411159990356     
   1.14887822123369       0.395474704283606       -1.00512611458583     
  0.454054720148986       0.152549513039431       0.771368511313181     
  -1.27402591517979       0.145459387176359       0.444001364886945     
  0.103748639259976       0.309968438594536      -0.201368277929549     
  0.318192912292507       0.228996324357157       9.070171854635807E-002
 -0.222733301579408      -0.640828189943842      -7.802747306817429E-002
   2.61697144349669      -0.127378476299165        1.29067308104524     
  -1.16435988630358       0.949522218322512      -0.611213272532031     
  0.935208256302418       -1.66744809722723       0.221698811360776     
  -1.81109141143936      -0.247691823749985       0.756139305445330     
  0.449920891502724       0.286097481003381      -0.550224918639931     
  0.275597593216054      -0.468970202695124      -0.265020710245996     
  0.282325683901562      -0.556759026063168       0.311190377215250     
  0.693919843128644       0.565755893362539       -1.18099388631900     
  0.392422674472814      -0.269508495256460      -0.516970855118158     
 -0.211928366797605       0.483049616439180       7.236678058550600E-002
  -1.32904006741403      -0.474448448903341        1.22829972972861     
 -0.154404466652393      -0.820995003773730       0.440001995593096     
  0.370407894633582      -0.829136545327872       2.826057531440100E-002
   1.11679851730030       0.338632124559815       0.490831318294129     
 -0.669064568959543      -0.203563525376700       0.365695190509463     
 -0.609495840789637       0.481523105378622      -0.791826208597191     
   1.40890604295095      -0.655065377348102       0.283402798693249     
 -0.912071989993770       0.167003639282161       0.791413558685297     
  2.492349565439610E-002 -0.675624632334284       0.183387481233729     
 -0.135237049340894      -8.912971856857356E-002  1.643837819813213E-003
 -0.585432669833568       0.340597809169301       0.589393493990122     
  0.284048500294841       0.250835489760545      -0.749733600959619     
 -2.497860782585815E-002  0.172317556644654      -0.307758518093407     
  0.305291329556780       0.143242150195134      -0.938914183081198     
 -0.757878110429489       0.287213407450616       0.611270167698094     
  0.174146803526000      -0.193433945578650       9.506811061522699E-002
  -1.00804160693153       0.864049667335395       0.145513378776207     
 -0.379885948874140        1.29386800878174      -0.123676002884315     
 -0.273098487477600       -1.28009173689968      -0.833628289916668     
 -0.179826190316860       0.578565241231102       0.225941682538533     
 -0.347054523668900       0.406765604340832      -0.221729033657213     
  0.921121375332034       0.184345230199082      -0.418559171890651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.53354874184660       -1.17835627176381       0.571358498826496     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3062488244020        22.4623840808303       -20.9967859510241     
**************************************************
     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
--------------------------------------------------
  4.426335766965765E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02958723939220       0.220591583350518       0.225977736715720     
  3.003894206485461E-002   7.89015720417998      -0.214863739273545     
 -2.360146799729434E-002 -2.437249200613605E-002   7.91161023642309     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.52788720107297        7.91253724112239        6.96714182619005     
   1.53805319153972        7.83182842986755        6.78184577082032     
   5.34837782736543        3.91110129776138        7.02535059541373     
   5.11894081125802        7.58021956974496        3.01389840743347     
   1.56378159283221        3.95675494196998        6.94567226175845     
   1.13214226186552        7.54963987482441        2.79849996345159     
   5.16075699074530        3.74121286764311        3.14071150875121     
   1.29384464407651        3.61631387940913        2.95095533622504     
   7.25399421799576        1.97418898643882        1.14075596577301     
   3.53851380547692        1.90950122651995        1.14830485583351     
   7.31699034424840        5.97760153550579        1.05991006140887     
   3.46840245549551        5.90998744652266       0.924722012105266     
   7.30704768226147        1.87711634683571        5.21557356924128     
   3.37178018545901        1.85240538207189        5.13843555051667     
   7.37095135012105        5.84951968218568        5.05538107521731     
   3.30251019738867        5.77697324426118        4.98619507909047     
   7.41303962403891        1.54275534329472        7.18711221697815     
   6.86754275401817        7.90815009211752        1.28076825701579     
   5.48842255193729        2.42143296401585       0.804583648296057     
   3.14991174506458        2.22227270397373        7.03402339245003     
   3.64357689367502        7.84863177371601       0.728446394659941     
   1.03156296951370        1.14166621992188        1.11166849992437     
   7.08951423851032        5.99458009827988        7.02278040431275     
   7.99033047777350        3.84867675170442        1.07431657466059     
   5.27384527611197        5.68990693935615        1.43839576322116     
   3.81395165301674        5.62464764909856        6.81572139739112     
   3.19788026378196        3.92526250213864        1.30597495760929     
   1.56780529481721        6.11811748860657       0.542433858836799     
   7.12339278166868        2.14376305059565        3.12075696156304     
   7.06849753716181        7.72563269331542        4.84074085977329     
   5.42929030818297        2.09546188341815        5.37366366910182     
   3.59506887094638        1.71570457554023        3.13712053771521     
   3.71833348472308        7.78221690432544        5.11281191973372     
   1.32733564861523        1.42164691211668        4.76554788901915     
   8.00604930426991        5.68023241222197        3.08364168208603     
   7.67909158033519        3.85995442725271        5.34423794971147     
   5.46235619915005        5.72531973436581        4.63881179719457     
   3.12687604210866        5.93542908810670        2.98380823793741     
   3.24971435089318        3.77451925274790        4.81543218162065     
   1.31230433082725        5.87545041650553        5.38101955760143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.990823743501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -2.905046369610774E-002 -0.621817701477580      -0.670844908176972     
 -0.235773996723848       0.337058126978430       0.345846350094807     
   1.05373517620695       0.539857703629594      -0.830560795028704     
  0.544281628009829       0.490987902723871       0.598854661475490     
  -1.34315973425542       0.519972914798365       0.306593146318999     
  0.142186489742463       0.502202677024542      -0.374832522079582     
  0.357025849590834       0.296486141469473      -8.427736265119501E-002
 -0.198860977578144      -0.657675205755164       3.735345274533881E-002
   2.55961425658436      -0.662635791577720        1.46637679353276     
  -1.30427533964093       0.220108353715164      -0.336805160782018     
  0.920422071234384      -0.929083968257870       0.509274391733037     
  -1.34241977273622      -0.682434719436105       0.683905571664764     
   1.13475929553410       0.227401791958699      -0.924134143318179     
 -5.603113494572841E-002 -0.567734365873417       -1.02723703404299     
  0.394095689829365      -0.391034935208029       0.469778440176874     
  0.734886326207623       0.516961914250152       -1.24111372008975     
  0.321087407600278       5.965533229693112E-002 -0.325224673949823     
 -0.269913320117690      -0.139198127342050      -0.157676869027992     
 -0.803102575642309      -0.232835308174773       0.697967832746900     
  0.137511682185808      -0.692850765781123       0.330882233928147     
  0.628571001226812       9.500901629854520E-002 -0.179678234207229     
  0.849878551449430       0.676404261407988       0.686037596788733     
 -0.905079008928678      -1.929174797414893E-002 -1.229755396682674E-003
 -0.649245349475866       0.232342722293704      -0.682666427253345     
  0.932109380099783      -0.710045574343878      -0.184793561974050     
 -0.624139049973822      -3.353128693149550E-002   1.21383937307087     
 -0.214163503707556      -0.734718166874644      -0.314949917426132     
 -0.203898441019189      -0.342694445605175      -7.301934437063694E-002
 -0.211002261353850       0.431027959179040       0.183133238488602     
  0.371171886096939       2.346368107479967E-002 -0.584609587450326     
 -0.659918542525491       0.226045129909280       3.861747848399828E-002
  0.316974028574456       1.146216136450981E-002 -0.272836092879312     
 -0.502040002267155       0.452950733100634       0.557757575248270     
 -0.336247942275272       0.104130497309751       0.207783289595468     
 -0.890359267728131       0.705207859285767       0.244204790588559     
 -0.120568757345063       0.984929574695418       5.189392762161297E-002
 -0.192121788620756       -1.23278205670598      -0.448229825932569     
 -0.465461116269582       0.800139690942322       0.611193986323991     
 -0.325269425991656       0.140019151958172       2.799477448532139E-003
  0.435702305362751       5.544375314827790E-002 -0.531760465287525     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.78881872013489       -2.27370975009389       -4.28917803010959     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1484989663024        24.8998283075580       -22.1140176323425     
**************************************************
     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
--------------------------------------------------
  4.488986858197415E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02213218998388       0.213706720139848       0.224694117797326     
  3.002700780017685E-002   7.88245607519451      -0.220504286718899     
 -2.363471600113853E-002 -2.440682617161646E-002   7.92275552821486     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.54088591817162        7.90330742809985        6.96642725355421     
   1.53915600434581        7.83702077095285        6.79107583190099     
   5.34454763699888        3.90057028270940        7.03533828220623     
   5.12492076514010        7.55414533282763        3.01693090577961     
   1.57049828945801        3.94446955467875        6.96179631025897     
   1.13349902047457        7.52882977080317        2.80756988210947     
   5.15244652452365        3.72411397516599        3.16223842893151     
   1.30463535181315        3.60926308635838        2.94942391456243     
   7.26299002145212        1.98854732321977        1.14965959462179     
   3.54362833739612        1.93077891573241        1.13731834420567     
   7.31301950028164        5.93867963204571        1.04621552749641     
   3.46322605075052        5.92337839346958       0.946553860180812     
   7.28368626515243        1.87393127852836        5.22736967182396     
   3.39352121684242        1.84689259196646        5.16959971239868     
   7.36399946736324        5.81830996718453        5.04583843276127     
   3.29316691986259        5.77252389088736        4.97335027488932     
   7.39864047985141        1.51425013130613        7.17906030257784     
   6.86331817916056        7.95095009069405        1.27865025100822     
   5.45372809992712        2.41092164202197       0.859230454175187     
   3.12077043078741        2.18185119390633        7.08603805339394     
   3.62077824957754        7.78912200729790       0.755334558891078     
   1.04632563092630        1.13303572882841        1.09894051606525     
   7.09318651418975        5.94030691199247        7.02895158389701     
   8.00942434354069        3.85069523272254        1.04676899178917     
   5.33052237317683        5.69797451485021        1.47822732383273     
   3.78847521441588        5.61439191224475        6.81433565931950     
   3.25155392084815        3.93400378391141        1.35873426609002     
   1.56887143813302        6.12420804687238       0.558334981115997     
   7.08666005915127        2.13464232864601        3.16070819592663     
   7.04741825853104        7.71572632493731        4.81897575819053     
   5.43648518851889        2.09089929258341        5.36398211544463     
   3.60174143611678        1.74894999359583        3.09029550762341     
   3.68865511278248        7.74223604393457        5.12560378788125     
   1.37379282260190        1.38685409367881        4.77672760920399     
   7.98523929133479        5.68610493216221        3.08954398749706     
   7.63295146631681        3.90576748121735        5.30987352792199     
   5.50258472460396        5.68643063676884        4.59615832269450     
   3.16349862642676        5.90263656034810        2.96499021458947     
   3.24169214158018        3.79505551085111        4.82712106988350     
   1.31626129011955        5.88014579915764        5.36974983321612     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.856469453611     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.125336084963110      -0.809327471708152      -0.407889241152942     
 -0.135447927331735       0.126914260921856       0.262674717020870     
  0.936697252909449       0.641551318242031      -0.588725629370349     
  0.668105536854974       0.798279256006943       0.455273976188231     
  -1.29683518062183       0.809390878657460       0.126142471356052     
  0.140679673046285       0.680655825527258      -0.424934634363696     
  0.449623627193025       0.311045697614380      -0.287545995344066     
 -0.202098662030097      -0.592750486624318       0.127857490666014     
   2.04220408712202       -1.04266864143661        1.43014773034570     
  -1.46880406381917      -0.330991840266631      -1.751097130737872E-002
  0.909251056649786      -0.386928005940135       0.759930610628257     
 -0.793522804017030       -1.28266935952172       0.574138230648355     
   1.69668898991718       0.153751662825137       -1.20990196651191     
 -0.370991803419104      -0.626232217225985       -1.43727223780419     
  0.518255813416202      -5.113301669551521E-003  0.529042778820395     
  0.737110116368058       0.439407556311812       -1.00338719907080     
  0.262249357995998       0.383420309688649      -0.143285071532295     
 -0.288951156570601      -0.502054130714848      -0.316930768838823     
  3.501265983988911E-003 -3.132826304252812E-002  0.107941560982961     
  0.342174118097199      -0.486593576996944       0.182589343344804     
  0.813305431367094       0.954957412636534      -0.334473015126814     
  0.684486802863937       0.933559554456462       0.870561758181591     
  -1.01750758605041       0.150981865573800      -0.632792689437712     
 -0.573893422146164      -1.751351766586308E-002 -0.473156826264023     
  0.295266444342284      -0.748419113857445      -0.564985629769745     
 -0.330558078782509      -0.226914449063714        1.44408639390171     
 -0.534102639086227      -0.664415527565192      -0.737302895358843     
 -0.352629739420403      -0.575641312870984      -6.913751958410912E-002
  0.211947369766161       0.483973323198023      -7.374214088187607E-002
  0.383617493033555      -0.161642475752504      -0.366759272172910     
  -1.30477841219726       0.271027517015182       0.363122226719122     
  0.232539201732988      -0.157144487884267       0.154048276958222     
 -0.178247893839454       0.495337006651342       0.444060509187384     
 -0.626900263526876       0.397366103944154       0.229612117581737     
 -0.651214313415352       0.407491379785485       0.458430904323860     
  0.156993084773868       0.367342060251785       0.203986178358352     
 -0.222207050839769       -1.00087963796340      -1.975106230015776E-002
 -0.693799703128238       0.985056610334033       0.778598584066018     
 -0.331360639760185      -0.111265691307309       0.145971962135997     
 -3.837318453431630E-002 -3.781714726753528E-002 -0.548452532319121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.39585409063897        4.12542632600383       -7.94314477451953     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.69689144936830        27.1214021982288       -22.3387076404858     
**************************************************
     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
--------------------------------------------------
  4.488986858197415E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01588382110711       0.206058179866416       0.222263427955831     
  3.001079889004645E-002   7.87604123368459      -0.223093469482396     
 -2.366299741015725E-002 -2.443603149120295E-002   7.93223593363586     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.55383403843311        7.89224659120288        6.96525384085908     
   1.54090177712051        7.84378247847398        6.80181854821850     
   5.34271427035616        3.89009283314682        7.04311404171212     
   5.13288678145605        7.53023998547445        3.02119569769756     
   1.57560915150956        3.93474390869656        6.97935005093752     
   1.13420343517840        7.51070914575136        2.81910323481810     
   5.14534442374760        3.70762801772792        3.18291127888864     
   1.31399073007464        3.60126875194827        2.94890920478822     
   7.28348264420615        1.99743278925323        1.16292391813389     
   3.54274445359168        1.95190738369084        1.12841720369274     
   7.31625328768923        5.89946384427654        1.03706281001745     
   3.45773034874651        5.93254719432715       0.972128060627518     
   7.26842867346944        1.87265678886087        5.23374319110598     
   3.41393234822676        1.83913223124185        5.19360797676653     
   7.35999302599472        5.78622198235215        5.03785807455989     
   3.28748159018852        5.77051460286133        4.95733994558451     
   7.39117621172068        1.48908816533805        7.16275589103329     
   6.85385404762559        7.98181492619004        1.27524842630109     
   5.42261153266850        2.39754797637167       0.913461149529430     
   3.09871094752201        2.13458680326773        7.13872457800857     
   3.61354117163136        7.74687624757847       0.777592478419091     
   1.06584764968654        1.13970156986462        1.10079908738828     
   7.08354783532355        5.88594812660427        7.03550634661682     
   8.02214391556766        3.85148857750579        1.01543717402635     
   5.39141808805782        5.69748079284876        1.51409319119742     
   3.75968279692284        5.60089735514994        6.82959353053437     
   3.29856977123949        3.93588859175750        1.40402838040394     
   1.56338216907971        6.12532011970792       0.574741288120819     
   7.05920308480643        2.13159115316954        3.19621795942199     
   7.03431204511147        7.71405807223229        4.79391595255299     
   5.42575142176066        2.09030517654303        5.35853246326230     
   3.61290600465385        1.77892493749510        3.04575606319384     
   3.65486212867577        7.70660846725186        5.14397660018981     
   1.40877518451751        1.36124086274119        4.79141367335765     
   7.95635080985581        5.69676218022479        3.09995857704763     
   7.59540709362842        3.94506123420938        5.27822655446761     
   5.53932522094934        5.63563059014066        4.55486625589299     
   3.18850538238103        5.88333093029382        2.96042704636372     
   3.22714718560271        3.81836279964920        4.83937353960596     
   1.32213295773278        5.88678178716325        5.34855138678556     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.531191727372     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247848067721577      -0.867131211315806      -0.188210000760690     
 -1.799916713177921E-002 -8.159608328412096E-002  0.159870306206054     
  0.766349983015844       0.676825812652226      -0.346489415218062     
  0.776762371662170        1.06553800733495       0.339131092209324     
  -1.07874137280208       0.992734648477422      -0.115726705974136     
  0.146790697424923       0.869578069298236      -0.366849037701665     
  0.542169126432176       0.235935095904762      -0.506199180520137     
 -0.152210410267136      -0.524976960940818       0.241568935560651     
   1.26459672181583       -1.25092181780790        1.24892236941473     
  -1.55301843509218      -0.733149797560362       0.310856833866380     
  0.947353072755167       1.417757144248163E-002  0.899816480377034     
 -0.413117169589475       -1.85446378369901       0.339153706550036     
   1.93088793438130       5.337344564564273E-002  -1.40409122537531     
 -0.678685480251962      -0.637176546005054       -1.58545963641100     
  0.588529280199681       0.607560571678738       0.444297969143908     
  0.725265333670976       0.327424790091888      -0.513829414142782     
  0.241331776245250       0.634636337819928       5.815881786475161E-002
 -0.182711574767357      -0.745171800632520      -0.407577771238071     
  0.790336533280988       0.123138422943581      -0.447636417688454     
  0.393957368117131      -0.182256367632773       1.126637316735712E-002
  0.908807559212298        1.61517526052927      -0.425079088665448     
  0.626007115134440        1.04530620204848       0.977688127826198     
  -1.01511589825740       0.296322361216714       -1.09724682257882     
 -0.509422164834605      -0.153568452631626      -0.217698658830428     
 -0.279413604545715      -0.775571059862052      -0.794694334764053     
 -9.618147439112512E-002 -0.381915107150106        1.32491074924872     
 -0.887779193283205      -0.542823248633872       -1.04418198432447     
 -0.510543139226549      -0.707774002262026      -4.289219568440827E-002
  0.584338235062600       0.483604667809550      -0.172678639868993     
  0.333650527206201      -0.459203642926200      -0.159951082810072     
  -1.60670193526401       0.299548769191832       0.613044925994522     
  6.155347104185789E-002 -0.358188112359984       0.397895741467966     
  0.177363180068093       0.491003049745125       0.311057730674543     
 -0.705757012017276       0.626398130182946       0.193243321901169     
 -0.405474990602655       6.884301754685895E-002  0.574691675272893     
  0.441091332653388      -0.318173699344269       0.347696669855613     
 -0.234048202070571      -0.575210284539127       0.430282882143446     
 -0.826948708778486        1.09854506594129       0.881648273640516     
 -0.343133875259115      -0.391684096988704       0.171142000679676     
 -0.554465905832001      -8.758693920514539E-002 -0.455496907061466     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -0.617638749075951        14.9093217229633       -8.51431574337749     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.52692747887623        28.7825647698697       -22.8516394207746     
**************************************************
     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
--------------------------------------------------
  4.488986858197415E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79283857956052      -0.214093261846345       0.228137855879678     
  3.057484097518870E-002   7.99313424235867      -0.266075478719874     
 -2.412032868288090E-002 -2.490830307965817E-002   8.08554109173332     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.57773548907248        7.68937576490684        7.23602171122450     
   1.81682604942708        7.71003454809207        7.34449889822982     
   5.79708149692836        3.53120601186856        7.59539356106093     
   5.61115747655391        7.29779384066559        3.32414172847038     
   1.81400655793069        3.80772965033007        7.40171780586661     
   1.72693704871627        7.47992461729245        3.24053790070438     
   5.45809310908084        3.36185680343372        3.40744950699829     
   1.59066980876516        3.27809649619644        3.44111174763712     
   7.70983760365227        1.29503172284423        1.62785850984548     
   3.67801633347369        1.61572292847828        1.46713589894045     
   7.63664650718324        5.35367764356786        1.60952626955141     
   3.71619338380202        5.58799423061207        1.37059942816392     
   7.53258372856231        1.34807551634613        5.64539696394693     
   3.69141253379707        1.68866916747959        5.54487316623188     
   7.56128494341998        5.40568198055345        5.49938801116960     
   3.78813374842165        5.54922979261536        5.44463994359350     
  1.432259511152553E-002   1.15349973061811        7.49066188213087     
   7.45748665288448        7.26626237068499        2.03579001157641     
   5.62491214261962        1.88848769829267        1.08111586354983     
   3.37512078749993        2.00475998886200        7.64170296532408     
   3.94402007786566        7.72181410661495        1.01405151057964     
   1.82211558350342        1.19509847800076        1.61297149732544     
   6.98991315691123        5.95285713665838        7.25023140157105     
   7.72446888422597        3.56913337403861        1.11756874731017     
   5.76120216658447        5.29134155850026        1.84257844913198     
   4.10892537527220        5.28963817767497        7.40799395557495     
   3.38897689676037        3.62396654976835        1.74100318768694     
   1.64668539717519        5.88227570124670       0.788227188757012     
   7.18356784386447        1.77290543625397        3.41578037941583     
   7.40982642485668        7.47052103091728        5.02715701830863     
   5.73077962268520        1.76759826916029        5.82918285691196     
   3.94061304022553        1.15252064253396        3.40266885325837     
   3.85280644590248        7.51376167103243        5.69652689705492     
   1.74900767108580        1.43499854715165        5.08695054741284     
  0.203214748525707        5.09125058068442        3.45774203607311     
  3.036749458740104E-002   3.49581188452074        5.94789706147816     
   5.59265563451188        5.44081647170443        4.87923971801656     
   3.31315014060489        5.93454924358898        3.49736413480924     
   3.56188277651355        3.60466097772360        5.02670971776271     
   1.75293889249825        5.56767177878342        5.89081234474342     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.505703901086     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.497685351325776       1.709251985248603E-002  0.933822076312664     
  0.257030978325959      -0.850346583370481      -0.454012540676847     
  0.178543380715391       0.550257785289646      -0.168755860124966     
 -0.719561186498756       0.769867525699972       0.362712593114489     
  2.496090898626289E-002 -0.169578316720719       0.741019873831814     
 -0.348841040271213       0.570456965731135       0.245300051773862     
  0.194960593096524       0.472259168580353      -0.250406429720020     
  0.619523104162045       0.607375163955692       2.395666119128120E-002
  -1.80564567117612       0.683078906252772      -0.718061143515552     
  0.773749584044298      -0.101283179666588      -0.277313656538641     
  4.537641355507260E-002   1.16022042889026      -0.412576323972555     
 -9.768576672574622E-002  0.160329486334164      -0.237144203972829     
   1.48071296770538       0.921979749927531       0.172107884853380     
 -4.661479307644165E-002  -1.02365129616143      -0.168402788556961     
 -5.814462256051249E-002  0.265241960979404       0.511639875968253     
  -1.33242316579502       1.166899243279709E-002 -0.344935571533258     
 -0.103307401090346       0.178038097356249        1.41357592117509     
   1.05205825715625       0.889594300740953       -1.05540191016394     
 -0.208056914757343      -0.846504032881332        1.05209640486473     
  0.319136019058260      -0.802799083083997      -0.690945795980196     
  0.179921948901040       -1.09453939304566      -0.608967329107852     
  -1.18408994001843       0.310080268858584       0.758061029047403     
  0.985427574523461       -1.28675279166667      -0.230019921580639     
  0.548604054591083       -1.41023143748890      -2.389298197821739E-003
  -1.14839535069013      -0.476133253783202       7.347052996150148E-002
 -0.368771293173910      -8.184460581980733E-002 -0.371159565172961     
  0.101446421388406      -0.901743603910462       0.474849808885099     
  0.694686311704150       7.646441734291187E-002  0.565179630906438     
  0.992310883740776      -0.174292411416190      -0.226252084445183     
  0.191025963321744       0.139535058932378      -0.391471264270961     
  -1.52036138465500      -0.303294836810680       5.307901101229199E-002
  9.097301690055966E-002   1.18933393690886       0.224172062216576     
 -0.398630308239169       0.395703636515916      -0.246401949554509     
 -0.685572020827103      -0.143400986476567       7.506297125713540E-002
 -9.442419614413863E-002  0.456677679623837       0.488848607365684     
 -0.534928740279708      -0.138295303402768      -0.995526544657414     
  3.769018152789805E-002 -0.740872342931356       0.440958572272021     
  0.720744721144553      -0.438179093945053      -0.463969788237669     
  5.376964459919093E-002 -1.570582799733564E-002  0.319474081616154     
  0.609078483079148        1.17076805608090      -0.621921698837337     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   13.2528318079340       -9.69842296339731       -19.0420155585034     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.64675895728805        8.66710545140682       -5.22495823454674     
**************************************************
     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
--------------------------------------------------
  4.488986858197415E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79120168212631      -0.234212666998948       0.183232802816420     
  3.060412767558537E-002   7.97635051103165      -0.296976184324283     
 -2.415341149699267E-002 -2.494246665891197E-002   8.09663100913971     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.59383785829842        7.64303229704002        7.20443413198306     
   1.86048829291965        7.70369789157122        7.31735912810241     
   5.79957015542637        3.51122413621317        7.56109092395293     
   5.62470505179142        7.28364866956934        3.26465366258275     
   1.80371874402910        3.84950549422256        7.40962450617122     
   1.74884129606335        7.46701685591257        3.22287337729311     
   5.49795266448932        3.30582586892910        3.37642239559072     
   1.59639681363099        3.27983299896673        3.41824528679369     
   7.68223409029520        1.23074700728749        1.57781381145224     
   3.74333501559899        1.54796637779027        1.37715271141207     
   7.67222664419170        5.31078255593414        1.51169331732376     
   3.73002380645379        5.57792937420246        1.36208426497963     
   7.53949153529999        1.37714007173633        5.62014505578745     
   3.68759374898786        1.64906125701050        5.53741891177450     
   7.59753997076824        5.37518057367669        5.44900942567013     
   3.77676129307510        5.50996130331627        5.41641324016485     
  1.827576143926171E-002   1.07538923899839        7.55065462140544     
   7.52384077546589        7.12930543922606        2.11948401955249     
   5.59493746832408        1.80761006570475        1.05966889101342     
   3.40082536162513        1.89220974924983        7.57973281485506     
   3.93076651573949        7.60594970763847       0.976180568151929     
   1.71636928890193        1.12283730801696        1.71689737342387     
   7.00660363340565        5.79484596019314        7.19085392928175     
   7.65058246691528        3.41262978232057        1.07981676611684     
   5.74183344272565        5.16330503675222        1.86148785417218     
   3.98811692500646        5.27534613546982        7.33636255733738     
   3.30953832440530        3.63930374100471        1.70606952768432     
   1.64729248688736        5.91513781668546       0.647934301614337     
   7.20862644317669        1.81989842059777        3.41265025235686     
   7.31747594152976        7.48337842098147        4.98544072457871     
   5.61258727539922        1.81079583661508        5.79767342307029     
   3.87808624551014        1.15513040328530        3.37545894212395     
   3.88249450183654        7.50188980675826        5.75063631111193     
   1.71982714713925        1.62363162904625        5.22651735911890     
  0.157718314195509        5.13566662555395        3.39614618210380     
  9.718620474622032E-003   3.52138914558697        5.86216882515824     
   5.57334108666883        5.30744846591464        4.83890864816565     
   3.41496092806139        5.88129837718877        3.51731691791645     
   3.70094282364799        3.56704106905935        4.98125588189962     
   1.77052617904164        5.53810279270334        5.73728540634532     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.332163664192     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.837148106589086      -0.309444957216746       0.592391994356278     
  0.383239876624689      -0.646310958221669      -0.612380075709503     
 -0.216460597571340       0.665833214359234      -0.439156597367996     
 -0.975363031790700       5.347695998060296E-002  0.901799150494125     
  0.174904456475748      -0.812747961179142       0.103394028950610     
 -5.801788532114017E-002  0.293660600001632       0.650505462829644     
 -0.267760517074842       0.950346084932551      -1.213500361558587E-002
  0.692920702065286       0.798389727904635       0.156794396622792     
  -1.71435998979140        1.15511122242725      -0.205614143688669     
  -1.04880012067187       0.345848467814378       0.938884109759865     
 -0.966899358360055       5.763140285582911E-002  0.119900255347957     
 -8.051606629789101E-002 -0.328673573110541      -0.259661506493808     
  0.147621186053474       0.916966095420691       0.172830297084263     
 -0.179877615597634      -0.365309993567031      -0.415385588513284     
 -0.645351255578931      -6.510132401845994E-002 -0.455736712418383     
 -0.568054518402379      -0.328621251440712      -0.869116368997044     
 -0.464179564714234       0.418320855784070        1.10239927794244     
  0.670996343840875        1.23580605648865       -1.71813693078245     
  0.461555527115079      -0.824254563032666       0.644692653115440     
 -0.141723681443484      -0.210076115617747      -0.132944764457201     
  0.326425121850655      -0.896708349088640      -0.415025616705925     
  0.210857596647765       0.507785591364754      -5.003995484538029E-002
  0.562834219137771      -0.589514657643768       0.314277132814975     
   1.21263979175079      -0.106073083582346      -0.135257407077592     
 -0.467751416587344       0.425891514215894      -0.828141179446524     
  0.334740112009983      -0.436333161911725       4.492344777148454E-002
  0.154307006060389      -0.842978004354198      -8.354727031916165E-002
  0.332612676015654      -0.513898098618672        1.12792620928407     
   1.23693182463944       -1.12263922641844      -0.485403546584373     
  0.513689248154618       0.130855886383780      -5.012085041724011E-002
  0.324530458606479      -0.797533506670937       0.179822023680682     
  0.234308156022004       0.703590323101894       0.413053404195736     
 -0.761501288846591       0.285036325998485      -0.960239922940351     
 -4.807000671956147E-002  -1.12795345536992      -0.345727662629777     
  0.550717905160642       1.383308176232435E-002  0.752397239322058     
 -0.562438998276031      -0.204232453955957      -0.140014514504236     
  0.562677008502202       0.340999962312272       0.732190095484505     
 -0.160276440021726       0.336879334981420      -0.895243513719913     
  -1.02894540268483      -0.129293674995741       0.617826699141405     
  0.423530213756822        1.02879124118146      -7.146442272623604E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.9663821679511       -12.6889708448135       -15.6826754673053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4162375326715        11.1935661262313      -0.327793961250978     
**************************************************
     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
--------------------------------------------------
  4.488986858197415E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79118325053152      -0.242831289057834       0.162902601851645     
  3.061436719714873E-002   7.97071280926675      -0.307491107267468     
 -2.416827014557219E-002 -2.495781071690885E-002   8.10161187881371     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.60162081838751        7.62552511316340        7.19403169219662     
   1.87943717393928        7.69903733830706        7.30390104000588     
   5.80067156313791        3.50532337158570        7.54502391067990     
   5.62893879811480        7.27997519803098        3.24484900794331     
   1.80223817945521        3.86535581033706        7.41294861259670     
   1.75716460411317        7.46264404591717        3.21877504776935     
   5.51316046418763        3.28535666226682        3.36381026037157     
   1.60087129283148        3.28263150296929        3.40903684837208     
   7.65699187832377        1.21114464847733        1.54856676731008     
   3.76529264178056        1.52308186342767        1.34412164611848     
   7.67953437437929        5.29579627734543        1.47078897347920     
   3.73488020710549        5.57350970770383        1.35635565312353     
   7.54753865416131        1.39467239868126        5.61008798227486     
   3.68760008294774        1.63033275709400        5.53093439317172     
   7.60680090513269        5.36373415654682        5.42363176673730     
   3.76776671338350        5.49401488015341        5.40404768693215     
  6.877585183633929E-003   1.05384319828905        7.59255426557523     
   7.56980501422443        7.09114131829077        2.10927551228182     
   5.59060120038958        1.75013876834023        1.07092251618985     
   3.40927275210799        1.83992656095195        7.54917265442561     
   3.93438160321429        7.53028672645217       0.946270008043633     
   1.68955263779094        1.11672538083216        1.76227645311747     
   7.02676899196913        5.71625632577125        7.18195898352100     
   7.65517502709044        3.36314348906358        1.06280110664820     
   5.71532621800547        5.11472932973531        1.85789304584530     
   3.94815469168989        5.25610691427693        7.30268360659743     
   3.28084709862674        3.62609686816720        1.69419456244750     
   1.65748010047879        5.91771023695771       0.621872549903536     
   7.24467235395728        1.81804693650791        3.41389626132502     
   7.29762204636790        7.48391784700887        4.96766540788504     
   5.56088571641349        1.80709841991653        5.79178130671582     
   3.86053060489001        1.17459982069389        3.37220361788701     
   3.88094465344240        7.50591243199738        5.75639201791839     
   1.70535265484255        1.67564672604976        5.27317215347631     
  0.151717452256248        5.15574491219285        3.38095958537079     
   7.77950505206671        3.29021035126588        5.97438132135540     
   5.58935244440196        5.25935774046902        4.83815675356206     
   3.45648073003350        5.85732001341408        3.51502860079739     
   3.73586080053211        3.55284475711434        4.97057136928433     
   1.78308207624202        5.55563316135577        5.66976643406848     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.159320695384     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.908447105378922      -0.493209781118315       0.398107256175095     
  0.267606079509914      -0.530133018307838      -0.553250028944100     
 -0.298909217833100       0.547258076537544      -0.441212570728981     
 -0.750915614230887      -0.151747804563519       0.877784686927468     
  0.164233023705892      -0.988637287025442      -0.177038628288187     
  1.271608950793780E-002  0.203288933140172       0.747299192107233     
 -0.339265888539905       0.925863553682807       0.127241311975999     
  0.713730474907835       0.756252270800661       0.161458025535111     
  -1.26488749091759        1.14173910117918       0.212587614990984     
  -1.71695638426326       0.321475067206924        1.33978066255567     
  -1.07568873546655      -0.171262544374801       0.316582967336805     
 -0.178969944269434      -0.724070152933014      -0.230622555783654     
 -0.247700973773023       0.613351108094279       3.376991387073756E-002
 -0.479304681962991      -0.129738785385475      -0.529859740076543     
 -0.771406144858780      -0.168977492718226      -0.708529400514901     
 -0.186868369292265      -0.386895854538591       -1.11377563710179     
 -0.458779143327293       0.400789903497673       0.743370550405508     
  1.847137958451989E-002   1.30862128746085       -1.69444982156048     
  0.961576551348384      -0.549613022608933       0.319687679430857     
 -0.213051139300104       3.585565434507842E-002  0.162786981953047     
  0.356531253746437      -0.457096826637721      -0.197449225695738     
  0.394451543787122       0.530072051619670      -0.444186719006877     
  0.382250417991528      -0.236745374632721       0.461490475923666     
   1.13451800922268       0.178398308006066      -0.226183877609715     
 -0.128305286716140       0.747405876031478       -1.12107510264727     
  0.519639072790980      -0.521371769772398       0.285008389086172     
  0.256542374772831      -0.512538583521891      -0.335403728333433     
  0.244919417286304      -0.661666192420248        1.18116001535450     
  0.941532500481047       -1.21027001781259      -0.537768607780762     
  0.539832107546616       0.215093154160560       9.115348131791932E-002
   1.13048503679882      -0.853622042911240       0.253484726937484     
  0.341363143436895       0.367885648455808       0.431336169225941     
 -0.730278901903376       0.148713159629387       -1.12032295460215     
  0.279359602405178       -1.30087641338513      -0.371520680361431     
  0.637794639600783      -0.103417507722838       0.722576227816509     
 -0.478076132602094      -0.200190609151314       0.270908414213728     
  0.509577048959827       0.684842068170640       0.770639204891354     
 -0.328315722026222       0.581780668850145       -1.03951015989220     
  -1.32658049256406      -0.186565063891983       0.673861700826319     
  0.262613756491704       0.841041492615804       0.254539053875797     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6241088350976       -13.6694244724998       -16.4488685679858     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3205558732384        13.4367259496726       0.765418828449590     
**************************************************
     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
--------------------------------------------------
  4.591609414111334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79145657313380      -0.250620663203533       0.143553128919087     
  3.062110584296877E-002   7.96564593201936      -0.316112178475916     
 -2.418219717452518E-002 -2.497219272068040E-002   8.10628045387233     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.61092357123433        7.60754389974028        7.18548667739717     
   1.89892564464554        7.69466865524155        7.29075149774040     
   5.80047444085486        3.50290321431845        7.52910491605441     
   5.63290830499292        7.27647325798120        3.22938559665117     
   1.80040746226426        3.87977994790872        7.41665166376923     
   1.76592732716803        7.45983474247007        3.21844174268846     
   5.52891853776876        3.26790109222576        3.35307672560238     
   1.60626234976136        3.28741214314197        3.40079622010004     
   7.62603291186463        1.19782009464719        1.52045918422452     
   3.78040640804779        1.49800683329890        1.31813480795024     
   7.68373477629695        5.27807930339429        1.43479273783209     
   3.74064099949081        5.56775928650073        1.35014881262450     
   7.55349870827604        1.41472774884910        5.59991753157977     
   3.68554494990645        1.61172961210121        5.52302691577044     
   7.61349784565319        5.35403575880394        5.39659315964666     
   3.76009672843336        5.47755825295358        5.39109610945755     
 -1.271570748679967E-002   1.03653305533862        7.64032203939327     
   7.61587750921806        7.06695348657572        2.07746282521145     
   5.60281705854303        1.68473097216308        1.09044098415396     
   3.41512150086863        1.79203638163909        7.52281522597606     
   3.93977468366036        7.44538798363989       0.913378986467047     
   1.67425520501157        1.12032335447088        1.80131729246914     
   7.04832645694508        5.63386571223287        7.18741997745739     
   7.68126813628936        3.32446765469907        1.04187927373767     
   5.68879905624803        5.07509307745159        1.84138006276987     
   3.91351877745291        5.22971634489322        7.27309012669713     
   3.25573810748613        3.60680684889424        1.68103724474490     
   1.67124928111022        5.90821183901987       0.619346638148453     
   7.29396551592138        1.80286145471317        3.41727196800000     
   7.28388033385895        7.48463357191955        4.95395635662026     
   5.52327633181462        1.79234365171581        5.79018217609093     
   3.85208033099653        1.19965071005203        3.37903062759005     
   3.87016291424254        7.51322371065482        5.74924886079573     
   1.69539771805707        1.71229378122045        5.31642485570210     
  0.157941917418552        5.17446024174052        3.37278093478941     
   7.75466180957034        3.29978920613898        5.90441176687082     
   5.61885853947656        5.22554924861328        4.84813035510822     
   3.49587991510509        5.83810811522410        3.50471144826165     
   3.75393506994491        3.53897618653630        4.96748040261335     
   1.79749622147940        5.58339906811060        5.60271760637486     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.027063940317     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.880100945076482      -0.630306032395996       0.164771632780828     
  5.055994624001624E-002 -0.470799714889634      -0.409741537713663     
 -0.336256185779496       0.388326028286971      -0.427631137180218     
 -0.434521209370957      -0.273135437676784       0.792766026970838     
  0.148500996597360       -1.14561069426800      -0.381642148512381     
 -1.456188324632051E-002  0.153766509609990       0.739645200809442     
 -0.333520344975013       0.819784609558591       0.291328239160956     
  0.751018953230339       0.638166880598248       0.139062137865020     
 -0.619381261481266        1.02044781584509       0.743380430789493     
  -2.15535130765707       0.374498452699798        1.61649663022817     
  -1.02128584702276      -0.198622596127371       0.451181525128583     
 -0.379715265794430       -1.28507910313126      -0.174805372177331     
 -0.479625802374445       0.256911185009993      -0.121139407549976     
 -0.723507456741392       5.340270080812874E-002 -0.592333009706121     
 -0.815666438510337      -0.231862761125544      -0.754151208208318     
  0.107303394579681      -0.356722917069956       -1.30068298211981     
 -0.330287985714808       0.279374784694946       0.234830864966773     
 -0.648298807864084        1.29180619593720       -1.54748764981486     
   1.23106662497161      -0.264683448251661       6.911804469616317E-002
 -0.211752672151433       0.217054096818215       0.398731757346169     
  0.418422817452656       0.143687904673128      -8.127838334729758E-003
  0.454149349859610       0.517892950899470      -0.778517423115500     
  0.289882677586059       0.109788141299460       0.454979437034001     
  0.879455868936116       0.336157082072764      -0.247297610968979     
  0.128191320404022       0.894239750476610       -1.24263936014757     
  0.660159867238102      -0.526892771807372       0.456893627399275     
  0.420031739478423      -0.126844306940501      -0.519281550873978     
  0.254012531011412      -0.661761600365243        1.09612591350148     
  0.440311168271205       -1.06973427152430      -0.565047935179991     
  0.543337024122940       0.300832646460697       0.207936418285877     
   1.71464517574263      -0.808784492283060       0.298356017463899     
  0.432276391310098       4.375361035998025E-002  0.422700052388273     
 -0.584570840390355      -1.585260059820435E-002  -1.14199291696321     
  0.478944408555036       -1.36879269948279      -0.363103644210870     
  0.579491894566604      -0.149366104574527       0.610540165719838     
 -0.374333584398250      -0.285246533314984       0.580524075931858     
  0.313289064120830       0.839968350388438       0.706890260481645     
 -0.376598618762768       0.722583198906473       -1.09907990959819     
  -1.40096991273796      -0.200412531757034       0.634146604868717     
  5.490118670090018E-002  0.680158297137408       0.559066674623683     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   17.2447891638334       -13.4578141950521       -18.6173391214774     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.6492837341470        16.1411258235305       0.816447095784391     
**************************************************
     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
--------------------------------------------------
  4.591609414111334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79372519576791      -0.259711014125438       0.124492364929934     
  3.063084639581623E-002   7.96089004052522      -0.325353476683594     
 -2.419118970224517E-002 -2.498147902060381E-002   8.10929490088860     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.62225274314575        7.58802538353891        7.17449452755298     
   1.91946386634521        7.68898781331691        7.27296711191699     
   5.80162001885630        3.50108514349848        7.51019097976029     
   5.63782420372190        7.27072341827952        3.21335828980060     
   1.79756223565798        3.89172297862501        7.41788865139684     
   1.77512414679881        7.45826278348390        3.21743736175281     
   5.54501374579319        3.25072242067607        3.34311307890604     
   1.61332515515261        3.29302927031135        3.39190625761941     
   7.59178670847551        1.18874293554493        1.49438806126621     
   3.78869125647036        1.47341515489434        1.29950347480489     
   7.68430006447687        5.25713042255859        1.40262032345575     
   3.74643670705090        5.55719491370824        1.34198032431313     
   7.55872794291818        1.43369879478458        5.58849073647400     
   3.68077569138451        1.59119018335134        5.51085669551016     
   7.61977808345867        5.34447536793437        5.36527684364603     
   3.75628683005364        5.45871643855031        5.37205905430970     
   7.75114759521783       0.765171574278875        7.80989844811987     
   7.65277316907374        7.05529147928580        2.02679188256925     
   5.63669544967237        1.61191106399147        1.11196366731344     
   3.41793006202052        1.74974356850753        7.49867267138520     
   3.95323977895152        7.36242612505960       0.879716463708234     
   1.66815362590185        1.13137204600780        1.82802812319563     
   7.07643242471896        5.55012275232018        7.19913622067714     
   7.72314663452793        3.29724863170085        1.01667091786986     
   5.66734605373751        5.04981857136219        1.80719345132991     
   3.89281780334313        5.19602628303103        7.24791950310848     
   3.23841290841301        3.58163640553085        1.66146266814999     
   1.69056247469753        5.87925051936602       0.634327920703352     
   7.34935330606555        1.77195435857487        3.41436665453482     
   7.28090168173466        7.48326043672274        4.94239417701357     
   5.51109933411779        1.76088403937782        5.79486227181282     
   3.85199129054151        1.22723256045420        3.39298806876119     
   3.85610905459577        7.51804651316967        5.72059475358777     
   1.69866536111760        1.73303699133637        5.35272425295359     
  0.172741858885323        5.19408310455836        3.36862878208706     
   7.72540928857441        3.31163636141251        5.83952954241974     
   5.65724358706126        5.20606722101906        4.86980753559534     
   3.52853470220549        5.83127168732918        3.48202444877904     
   3.75179442391688        3.52328742185176        4.96626196264437     
   1.80939201240247        5.62030059037523        5.53939791902191     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.027159139696     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.815705715611316      -0.722104397778319      -9.195903100340198E-002
 -0.269702243067704      -0.437547782576789      -0.207773911417837     
 -0.357014406499243       0.216511478118216      -0.413286210908634     
 -0.115461234933757      -0.285033784344447       0.723222579309644     
  0.130797634770547       -1.30777765616061      -0.525036333417237     
 -0.158101923628491       0.160665591388830       0.640060464238108     
 -0.270660679583394       0.716541397371192       0.435526218007520     
  0.777004832747242       0.478380545236557       7.861289662452618E-002
  0.189618180343999       0.811937042703750        1.31786766746713     
  -2.18829865513851       0.506737681434520        1.72432247950639     
 -0.847087004902868      -6.793201358612717E-002  0.506202256269452     
 -0.626237162621849       -1.92685077704341      -0.122101326004788     
 -0.553579563997427      -0.126444764647480      -0.248953423966527     
 -0.675240798004700       0.197152318092536      -0.547749346248595     
 -0.743306849757799      -0.224348746613111      -0.598126480907582     
  0.268744330948483      -0.225667076890291       -1.32188375468694     
 -2.295027495819912E-002  5.902660819192917E-002 -0.393931678564812     
  -1.13316226112200        1.15671099234774       -1.35299799174096     
  0.935018259029628       1.242230116504708E-002 -4.220093853291226E-002
 -0.155519253832417       0.308575944024547       0.562362248513146     
  0.452767631261078       0.855214725828241       8.523749533213065E-002
  0.489463296163204       0.434955772599346       -1.00493459206788     
  0.275575241545760       0.463205810312741       0.358073585337327     
  0.514986895010399       0.382529375986481      -0.187393535403707     
  0.298446283719525       0.809839021360488       -1.13343899050985     
  0.715246533416742      -0.439500102788534       0.464414289679305     
  0.613814538135074       0.208705059038179      -0.586343502522131     
  0.320511229755644      -0.445002111702975       0.938128321826452     
 -0.142367805960638      -0.758499664756562      -0.525293884219113     
  0.527821520496339       0.358037244230536       0.262378914178621     
   1.85556799264365      -0.671704137159246       0.262677269681365     
  0.505480331934365      -0.232619762422421       0.395768568554350     
 -0.393248787563992      -0.171047948569932       -1.02598617142234     
  0.389217648935526       -1.34003261841575      -0.350818256083828     
  0.428694966678166      -0.163508044242574       0.418321406498643     
 -0.200227734616527      -0.473010172598090       0.745250272195510     
 -3.246290350097180E-002  0.798355447759128       0.480418232939095     
 -0.307539786016117       0.693725571360810       -1.04024314714156     
  -1.22081846753136      -0.158383687593939       0.506861024197944     
 -0.119305656154636       0.527389002679097       0.808216047437841     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.1370619603941       -12.9844966426420       -21.5696871293806     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.3802892201250        19.6497253648684      -2.378869090521719E-002
**************************************************
     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
--------------------------------------------------
  4.591609414111334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94408489790263       0.144157239000828      -9.409375082086954E-002
  2.996530612266267E-002   8.01767379297083      -3.018930719980534E-002
 -2.384438939096955E-002 -2.462334927156248E-002   7.99304158595708     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.30753569781424        8.03198709326398        7.37180052521205     
   2.56023988621729        7.69157572823739        7.45722178135545     
   6.35010377689456        3.75362089261266        7.53562420422057     
   6.24462687512128        7.65748481525368        3.33722803386036     
   2.34767377177504        3.76490464020826        7.53359348007851     
   2.00705011315214        7.51504503289901        3.58011131689764     
   5.92273871828480        3.51870020253957        3.33570893455659     
   2.10669696886948        3.34474035482725        3.41729046832040     
  0.450720282578477        1.63313294694120        1.51457900003847     
   4.28090927406963        1.59047465052388        1.52438599604031     
  0.262900257423154        5.71684316748507        1.53586752128431     
   4.32133961103380        5.58821099173809        1.35210458007059     
  0.255610341026147        1.57164513414268        5.56174060969326     
   4.28134730545835        1.78347532073192        5.51171692639840     
  0.306252278566295        5.53429817106616        5.45767263509763     
   4.39192124310941        5.66759761150539        5.41328283391383     
  0.762890307264402        1.53399142084601        7.65179174979008     
  6.757894188902401E-002   7.74908877579700        1.68236131819510     
   6.47713298017286        2.20836035660683        1.23365755931073     
   4.24167277615689        1.82963130298450        7.48337346144107     
   4.63701731668221        7.71381875351647        1.12113974308911     
   2.30481922700902        1.36786663726584        1.88293791542653     
   7.48002193752686        6.05708095707769        7.56572889398739     
  0.727684631268500        3.69583137913208        1.38253362862005     
   6.21551483006874        5.23759625983441        1.82899869976840     
   4.37492758884822        5.21594739964342        7.33544017493877     
   3.97001854242173        3.66458574795084        1.71081921344482     
   2.27207943737176        6.05430483267396       0.983220902328507     
  0.242276812155703        1.70829685882825        3.40825725845931     
   7.78808232726906        7.61244255619590        5.19855721347328     
   6.35010025818986        1.95177533266566        5.80343173220562     
   4.53684183934143        1.25850645225316        3.56240894800760     
   4.70923600375683        7.68343292317262        5.51992376082223     
   2.33308927225342        1.22914753692960        5.47033804449282     
  0.500308268657011        5.47844062204604        3.46698707651262     
  0.616436455673582        3.82146426620535        5.96080528165642     
   6.45017722190158        5.24827989833210        4.72474929065536     
   4.05149297740457        6.06178333600006        3.53335948885988     
   3.90862791879576        3.55889037236602        4.95632003593358     
   2.14246222409278        5.90867906892580        5.80720877131095     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.706737027751     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.524924501464163      -0.315333581366529      -0.167176553029516     
 -0.260040862434236       0.555538416694535      -0.511171074644742     
  0.668482120020434       0.898513882971268      -0.355634238692530     
 -0.841892617662185       -1.48359749648337       0.963316930368322     
 -4.320550718177579E-002 -1.386402277367597E-002 -0.241925172581039     
   1.15432373835241      -0.210884751191919       0.180832695982501     
  0.853168019577395       0.216187529272868       0.525929685686961     
 -0.134649445228594       0.999861697370394       0.348958929668498     
 -0.754761714630457       0.170125163334891      -0.307990323199186     
  2.829290711438561E-002  0.331192167729022      -0.211873219809270     
 -0.600152710757445      -0.568807331064258      -0.637137837445013     
 -0.461949662420397        1.21116277392700        1.24542926736672     
   1.39667306394707      -4.889546873996188E-002  0.211750064521771     
  0.103900575931908       -2.39400179808698      -0.476632617760684     
  -1.38599776676995        1.25483363280571       0.178651645269048     
 -0.417043708467901       0.242536979649572       -1.18890875353298     
 -0.417575083242327      -0.506905829856587      -5.229576751219411E-002
 -0.105862927961925      -0.247466018544614       0.118355303287629     
 -3.144680433511372E-002 -0.903556663788632       9.154005445658689E-003
 -0.617191298017363       0.451767949991296       1.345940754592918E-002
  0.188279401014292      -0.645154408496043      -0.232228485368139     
 -0.363115887231973      -0.249542501734635      -8.498380537409249E-002
  0.839451932310994      -0.953286087470514       0.415611194889876     
  0.219998600804254      -0.543818328850948      -0.457131586016431     
 -0.229108596741856       0.816221384943707       -1.01067179760327     
  0.641207455019661       3.792725446424776E-002 -7.150987715509827E-002
 -0.216850563961920      -0.521340768472003       0.205612339052890     
  0.257941562669238      -0.844953499064494       0.803809486951151     
 -0.380348635439277       0.562976775500705        1.09870323534727     
  0.687577200060764       0.607753350387990      -0.139669883914668     
 -0.908385321002538       0.692476352154519      -0.322370670668067     
  2.640843860321821E-002   1.29313956424411      -0.878830558253717     
 -0.127262133190927      -0.178480247003386        1.68500226990761     
 -0.586175826688569       0.333467514053510      -0.865208554225931     
   1.92443702393225       0.416485694704620       -1.63358162151075     
 -0.106736448949700       -1.99179990781935      -0.109964181751490     
  -1.07330906618926       0.400118296515155        1.82482647374761     
 -0.366655046577970      -0.197907335668776      -0.658456817967712     
  0.403274795936588       0.672042888149230       0.619550758805415     
  0.484650073055937       0.667051942118439       0.160426034438837     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.0565156720284       -28.8561513987661       -16.8112468330728     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.551380772352501        6.55282261394789        1.44771896939479     
**************************************************
     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
--------------------------------------------------
  4.591609414111334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93404612739822       0.135064493743853      -7.697919018621965E-002
  2.997152820198836E-002   8.02402350166658      -2.432110959479234E-002
 -2.386013956116854E-002 -2.463961397582048E-002   7.99832130871878     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.28904922195427        8.03884598479279        7.40171720265035     
   2.56291283115172        7.71345932271698        7.46627250053747     
   6.33849589748612        3.75358543475069        7.55039158274974     
   6.23386158605529        7.65688307873852        3.37438023589396     
   2.35113660233474        3.75381859112814        7.54110192134462     
   2.00825873658483        7.52499203291937        3.59997219635172     
   5.91556744721998        3.51563855035853        3.36137835561524     
   2.12124641083345        3.36122758576293        3.42735960508115     
  0.442423306046710        1.63443725946888        1.51266566907787     
   4.26776347225826        1.55937782258701        1.52329747853190     
  0.285312258981488        5.71113003285088        1.53741177929156     
   4.29510830544695        5.59876372350289        1.36659705102016     
  0.256248369942873        1.57586548569104        5.55620146784428     
   4.30681455181940        1.77034716000618        5.53539141585499     
  0.273657421275515        5.53901056797394        5.47597339113929     
   4.38402341415858        5.67578044562925        5.41371947686270     
  0.713262348048779        1.52075913416512        7.64243899998267     
  9.472565419777131E-002   7.75858671786491        1.67699778690284     
   6.48487717501718        2.20002418651190        1.25651330051997     
   4.22734742937951        1.77315355983248        7.46345086540864     
   4.63503396090505        7.66540419972669        1.15213938639872     
   2.32950762731853        1.40687777615865        1.91486180972382     
   7.43812626226141        6.10050012413170        7.59879976152852     
  0.715115171658840        3.68556520557791        1.39334807033417     
   6.19993609348355        5.24030946731887        1.85750646810797     
   4.42452341027988        5.19779343054250        7.34148654397396     
   3.97076962421336        3.66902996116841        1.75953952347333     
   2.31919520537775        6.05626057406714       0.943196184544541     
  0.279642816407158        1.67557389015678        3.41374205960697     
   7.82519926688780        7.63343572108603        5.21047476638936     
   6.31119124430861        1.94887662016605        5.77182940417508     
   4.51044528110751        1.27307529488746        3.62672561733321     
   4.67995165057863        7.65701487972086        5.53514946970339     
   2.31908489999397        1.19725211345882        5.47023155290869     
  0.493245130376875        5.48347238645404        3.48824174679323     
  0.621787829241445        3.79997963910550        5.92244646832327     
   6.45244255986850        5.23913103223230        4.75614642497361     
   4.07937608225572        6.02478970153092        3.55411218324299     
   3.89872109523915        3.59300405149922        4.99409628018166     
   2.14107600278377        5.87488083743634        5.84733017204508     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.701863205773     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.652651253918844      -0.411142870206208      -0.173970289460526     
 -0.418229259935613       0.368979428862682      -0.757615513702337     
  0.706963827721309        1.02159195217992      -0.304643743362117     
 -0.780375676271399       -1.46087192902957       0.814643003742106     
 -1.520538663192655E-002  0.231366902010332      -0.479207066781347     
   1.04082019791970      -0.104945368454600       0.316026287829441     
  0.718989830007714       0.295178063699727       0.398584799723799     
 -0.143538642310081       0.908049267481577       0.535467831278640     
 -0.469713843633177       6.130793842684455E-002 -8.614547851778710E-002
  0.213924623597400       0.517343935245415       0.172389671669073     
 -0.824908207899157      -0.357259506736295      -0.555573559387478     
  6.572688712220237E-002  0.923655621863375        1.22093209474673     
   1.27324590610434      -1.695230076211592E-002  0.203143564466944     
 -0.456138423725647       -1.99658049659576      -0.947048733631526     
 -0.637683287966183        1.12533004570108       0.165209186599876     
 -0.442969385436995      -0.104921714308692      -0.775214266825770     
 -0.235216392540455      -0.389827182462963       0.198757262577312     
 -6.139153212022392E-002  0.247350068187190       0.182086095415979     
 -0.195231601540096      -0.966130895641377       1.437546984862455E-002
 -0.549232992951851       0.642486823779046       0.341330822570375     
  0.180418192700609      -0.411102746339068      -0.227238107610703     
 -0.862661180995798      -0.424726286312799      -0.454302600858606     
  0.984061707690369       -1.36282639484974       2.048431773714406E-002
  0.343839409313287      -0.826510117773698      -0.570101851061609     
 -0.329324136774286       0.755823639028681       -1.04675720304015     
  0.357299337741822      -3.017360010993044E-002 -5.925855206396777E-002
 -0.236882701814284      -0.363377833487998      -0.170991886340868     
  2.919333271479970E-002  -1.09815881218699        1.04036703615638     
 -0.548011440489270       0.643395963332677       0.905809965921466     
  0.377268990010562       0.362352746354425      -0.140084825732829     
 -0.536729917381843       0.649513136986543      -0.160387683630435     
  0.242963858707433        1.07835814231150       -1.13384093407662     
  7.742979362947230E-002 -0.196500403614782        1.66796145842237     
 -0.424527198614904       0.448174673127990      -0.738372105575534     
   2.04491580096726       0.438388334643966       -1.44806713353942     
 -0.169408647727150       -1.75699833401183       0.109134237003128     
  -1.22266606981388       0.522460881084742        1.83330071709993     
 -0.552252843001711       2.474577216061551E-002 -0.737620925386171     
  0.501152487526654       0.240903140451165       0.693906774028192     
  0.290811352798023       0.765490658794805       0.140450465210415     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.2614073706715       -35.4245996605590       -14.6383622004333     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.214249036429160        6.86258955608878      -0.615625438026436     
**************************************************
     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
--------------------------------------------------
  4.591609414111334E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92314966938084       0.126340020058969      -5.800990348352719E-002
  2.997663080903040E-002   8.03077460680831      -1.757287904845358E-002
 -2.387000032374789E-002 -2.464979687449055E-002   8.00162680269100     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.27043214600301        8.04452139379990        7.43208227383711     
   2.56426860241699        7.73619682480862        7.47230951743165     
   6.32723362227705        3.75456021145605        7.56511539932756     
   6.22195977669026        7.65359537819601        3.41347357217595     
   2.35547372570981        3.74373518671650        7.54802032604548     
   2.01044462040608        7.53319690633900        3.62153790652585     
   5.90879579389149        3.51318183974167        3.38826025588237     
   2.13537418903702        3.37979529573036        3.43695657693201     
  0.433042799196962        1.63711458574880        1.50872217428089     
   4.25664981500738        1.53094593839563        1.52235944957197     
  0.307363230276401        5.70362816590379        1.53616638969002     
   4.26839006798286        5.61242366347763        1.38781519751778     
  0.261703086064573        1.58096754073653        5.55024122330973     
   4.32869026352556        1.74989392491446        5.55776241759770     
  0.238504608440229        5.54947836461245        5.49525767665018     
   4.37208698074681        5.68458152681646        5.41068648789068     
  0.655037222892435        1.50072930593827        7.63213366809198     
  0.118844649441197        7.76181858628747        1.67760780414623     
   6.48218215641371        2.17479098065813        1.28163753187019     
   4.20623656527596        1.72621952684710        7.44683618778606     
   4.63607288112077        7.61163818878830        1.18509455531705     
   2.34663109682435        1.43653395323408        1.94144888211165     
   7.40776834469227        6.12204492963465        7.62674930460299     
  0.706468331658663        3.67648240131603        1.39469936049791     
   6.17688283716660        5.25425456379475        1.87191474367961     
   4.47363895106342        5.18081126510169        7.34039620799138     
   3.97174829526498        3.66333222588732        1.80651594724562     
   2.36716813132853        6.03882350004381       0.919555417343103     
  0.309266854695468        1.64759810757338        3.43482527294610     
   7.86650058131075        7.65814915693364        5.22176462236612     
   6.26594312026312        1.95627581121272        5.73974525640021     
   4.48916140655228        1.30203636338414        3.67385814296159     
   4.65334650597618        7.62366891940635        5.57604985179608     
   2.29487368982987        1.17336219978153        5.46024180115326     
  0.513051897302651        5.49279592235064        3.49439886504553     
  0.626310904894086        3.75895857225967        5.88501047439932     
   6.43651883617666        5.23940696668230        4.81548269479222     
   4.09776729136392        5.99041864801572        3.56738511266194     
   3.89563063075713        3.63335715171794        5.03952951454014     
   2.14315201808484        5.85441764232909        5.88814637319569     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.857533319017     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.870114002831337      -0.493563645555873      -0.108879509798662     
 -0.664423301570007       0.117199288860064      -0.826166556232835     
  0.780196307897895        1.03200422768131      -0.241559862574386     
 -0.641452317355246       -1.34999287642061       0.617207160256626     
 -1.340718503586683E-002  0.425402018157304      -0.716665300608506     
  0.869429809414047       3.103322429731784E-003  0.288200338875517     
  0.669664476603621       0.415986140999256       0.259350067564505     
 -0.194050698762901       0.783333365307789       0.724902895247846     
 -0.209091445827346      -9.071321101294745E-002  0.253361656922952     
  0.381621341213502       0.633685010576310       0.441148897908812     
  -1.00295535894801      -0.144563633881520      -0.458287507325489     
  0.607071241254543       0.499097103654664        1.11091983940778     
   1.03791205099847       8.002176261115998E-002  0.191967663358348     
  -1.05907254399670       -1.48414510636525       -1.42961871736030     
  0.229151296525381       0.691354763460123       0.314815565528421     
 -0.467234527200493      -0.581440333392499      -0.248077497492489     
 -3.691190395031008E-002 -0.313056646148348       0.345803905659078     
 -8.121508021473429E-002  0.201673507636187       0.260778707805218     
 -0.421349490954431      -0.887681895974082       2.196076001727581E-002
 -0.481954277342949       0.728933553866516       0.742982427109132     
  0.126597441258512      -9.037574937126059E-003 -0.240998743032167     
  -1.16099512243309      -0.576673513459759      -0.756551102489386     
   1.12888432602255       -1.53499218681721      -6.886335982343567E-002
  0.337649732338360      -0.702859624954813      -0.633043318171569     
 -0.347730399950211       0.556015052353709      -0.856145774416012     
  4.142780641238446E-002 -2.384135657546685E-002  7.410231341108865E-002
 -0.215529541245020      -0.114650523940289      -0.488131796086291     
 -0.211938403731561       -1.11003151415453        1.06744831457722     
 -0.699563225598285       0.733962733010886       0.505479530477438     
 -1.539016110198662E-004  0.105087105458165      -0.115343854467472     
  0.118836104534905       0.499648321912121       3.364147921731815E-002
  0.430839132387654       0.739854232370691       -1.24430556528398     
  0.192448978371853      -1.942366278238983E-002   1.42640951334299     
 -0.213133250927036       0.520761986232376      -0.506382382309114     
   1.85222890676424       0.425810672717250       -1.46778891017035     
 -0.233723704310714       -1.21841743221925       0.218304285716103     
  -1.26988391099877       0.569775291136966        1.54534154846210     
 -0.661108951786119       0.263780334170809      -0.773882650920263     
  0.505650655847253      -0.167929743268997       0.630232256708217     
  0.106037599701514       0.798638905811180       0.107957478950962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.6172847876510       -42.1300342568303       -14.6185698014034     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.729500524110783        7.71941905508853       -2.58542885312210     
**************************************************
     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
--------------------------------------------------
  4.665405033016747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02531883332930       2.310292397414669E-002 -8.460771642825872E-002
  2.923219356493361E-002   7.82559640097675      -2.433720477030008E-002
 -2.386527250890672E-002 -2.464491460935124E-002   8.00004195940694     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.43474666207531        7.52621132000632        7.40696399366706     
   2.59044783659370        7.62598994701538        7.45142982421676     
   6.57516468508187        3.74174399228468        7.60865140276928     
   6.47874305181969        7.61550733087704        3.45952617952816     
   2.41305373609850        3.80832224900238        7.65067129362463     
   2.27702149860016        7.20929557493695        3.77994252352065     
   6.28464965234303        3.54111913028456        3.50683127218674     
   2.35033270092093        3.27958665800335        3.62835460800400     
  0.394993206262810        1.59813946857796        1.60089100292386     
   4.26250708808115        1.59283989468922        1.49274066124148     
  0.504713640947232        5.57184243716327        1.64184615153345     
   4.48107681731704        5.61688121586974        1.62475384943545     
  0.376248473489673        1.50779252300869        5.70787168851419     
   4.35989277270307        1.73971903358810        5.51917727963630     
  0.409637765712848        5.51135923032149        5.65496595486228     
   4.56378512573858        5.68002463920322        5.49171148663503     
  0.593858047240528        1.27665021446978        7.74477273743877     
  0.229758859763920        7.31639766832837        2.08730903976724     
   6.34277598889461        1.67784375898291        1.37997341430426     
   3.87338232664499        1.85280757710774        7.54010271762223     
   4.59370117760823        7.51258966097982        1.07512731944268     
   2.35367556820238        1.39457915061898        1.98812742161688     
   7.90605234460098        5.80617771216038        7.33708127676425     
  0.583512130242394        3.64569656378467        1.19966638862001     
   6.31568618997621        5.49831264456396        1.72288857663260     
   4.77444539551888        5.12749755182050        7.40876666081234     
   4.09056260912154        3.62221070499451        1.89279976558432     
   2.45455529407638        5.90642222890657        1.39220456425631     
   7.89776387264913        1.99582525046149        3.58003157084085     
  0.390375698066114        7.38696137611071        5.32553020512499     
   6.24008934619006        1.75666282305967        5.83969062554031     
   4.72151214946631        1.52780028162673        3.44603292828941     
   4.49055895255120        7.58287024944548        6.04490869221261     
   2.44567843774739        1.54005342247754        5.29114093603330     
   1.07867721360664        5.18718610399442        3.94924644971399     
  0.532435313191185        3.55564996552013        6.15870794012973     
   6.43601697226349        5.58021077760448        5.17046638413345     
   4.28499304812502        5.93105108398334        3.77435648583724     
   4.17155795375084        3.61749607460766        5.21373234939272     
   2.49739322123432        5.77963092619884        5.83072370629017     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.185255592434     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.405014445074753       0.941646017843169       0.950664180498714     
 -0.424487557116029      -0.309704587519405       0.993214195014367     
 -3.291247013535468E-002  -1.08380148554787      -0.255006255443806     
 -0.664231375501677      -3.305689616173253E-002 -5.517804887472440E-002
  0.811755571762778      -0.167217305229032      -0.472491383762309     
  0.482515287942293       0.911610198514977       -1.02722058787486     
  -1.13275667520835       0.224624914653167       3.648462048422835E-002
  0.354063686837547       0.203256197918503      -9.463554645754294E-002
 -0.527278550548194      -0.310710786460951       0.378487355715805     
  0.962089877089373       0.587732647514318       0.511194661461890     
 -0.359551473754297      -0.837206156966575      -0.293300531560107     
  -1.89448635159510      -0.106054278529247      -0.700938057795520     
 -0.226307677977432        1.45697138817052      -2.732773384447059E-003
  0.183827011948535      -0.557706259673526       0.639820414095183     
  0.264583466527661      -0.895717379512216       0.117592266353458     
  -1.14926314016135       -1.77500055482508        2.65592651200741     
 -0.111312735510190      -0.575981279947706       0.153712854664679     
  5.549694900074212E-002   1.00869163857449       0.410955002822574     
  0.714283123727692       0.578339288395499      -0.802518326047118     
  0.116276901767718       0.611239490277463       0.564658754370497     
 -4.377405405388652E-003  6.816910970453363E-002  0.265778490910152     
 -0.582253265321454      -6.017387812933961E-002 -4.271665073277832E-002
  0.828784731002930      -0.155359810030621        1.20864299050985     
  5.053420349766755E-002  0.993173221910490       0.625181502395304     
   2.03665897316618      -0.836530027420695       0.720000692901766     
 -0.433874616339765       0.671533162219638       7.578334480775789E-002
  0.357802185660353       0.165184498469060      -0.310314999348888     
 -0.172155065338764      -0.528587394800943      -0.415112295009934     
   1.30874383240403      -0.588147821407394      -0.806444092946857     
 -0.543102885772832       0.722258908455712      -0.286336478340508     
  0.659329763651220       0.137064923457302       0.116119749721550     
 -0.118909865138142      -0.451462546943154       0.939427251410037     
  0.414221164618309      -2.955829624854817E-003  -1.17726555475297     
 -0.485416314050398      -0.672195497912795      -0.297492209093577     
  -1.46925425612425      -0.447081632567609       -1.83977476008377     
 -0.142656347612190       0.516192770657292      -0.476192767454989     
 -0.141607525452860      -0.410321736821601      -0.551883396839859     
 -6.530278921711526E-002  0.706330744091628       -2.64711988748213     
  0.631773470502557       0.157795550732418      -0.308043876187368     
  0.834439991663137       0.101173681193916        1.46507144281502     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.938363199442083        15.4555551166542        4.46350731504558     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04834204271271        4.35805690149470        16.0724483654314     
**************************************************
     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
--------------------------------------------------
  4.665405033016747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01955901053704       2.853059120196632E-002 -9.289313844013170E-002
  2.919324009986900E-002   7.81627444705567      -2.291785190357578E-002
 -2.390412985596347E-002 -2.468504136675639E-002   8.01306759767775     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.44323668866096        7.52695836142707        7.41835958527384     
   2.59234012984088        7.60931613991661        7.46205885266022     
   6.58072520617360        3.74307354422479        7.62135275438813     
   6.48641342157462        7.60017693653935        3.44892956069411     
   2.41071493127998        3.80918139200565        7.66442281859531     
   2.28069674774140        7.19690336055893        3.78609591217979     
   6.27959146656842        3.54761332767960        3.49645191067567     
   2.35001648784372        3.27959190547072        3.62576908975406     
  0.397648259493618        1.58460057577323        1.61976636896571     
   4.24439799640061        1.59105366576346        1.49970849056064     
  0.498734438218488        5.57559053868987        1.63613217630954     
   4.44959424799288        5.61000021804724        1.60871057170559     
  0.388398719254000        1.51102657459936        5.70562678989933     
   4.34800435508866        1.73661877290028        5.51720007295393     
  0.398388880048634        5.51012073614696        5.67209203773086     
   4.54567249554982        5.67404383716597        5.50174217959821     
  0.589120822233815        1.28277553746972        7.77213859010441     
  0.200216344767661        7.32963029929273        2.12747146893222     
   6.34347259927201        1.70764058566084        1.34481523096173     
   3.86849556026464        1.88173856547457        7.55639108722445     
   4.60565364189626        7.51774252624959        1.08723221458876     
   2.37464289180275        1.39963077662829        1.95361852821350     
   7.94066729624746        5.77798303428265        7.36659738401462     
  0.562369585542476        3.67904484978415        1.22612673039134     
   6.31824228653802        5.45864136136270        1.67905990797473     
   4.76525617009878        5.06828356467851        7.45435463419005     
   4.06834843895548        3.67048094125331        1.94208859932498     
   2.51229280851637        5.95115382303180        1.36693658135347     
   7.93985837340298        2.03156852553918        3.55544135366540     
  0.357378882164664        7.44258280429442        5.33487240285083     
   6.27892576821165        1.71847365374868        5.93042158328742     
   4.74904966404439        1.55656511343943        3.49635661088289     
   4.49692122786073        7.55753010123757        6.05558166761774     
   2.44023556116961        1.51910837640981        5.34487842421744     
   1.06632605932945        5.17284643034393        3.97906129441548     
  0.512991630674966        3.54272753518544        6.20099361165838     
   6.47306501673793        5.55176163404923        5.14169633179929     
   4.29103403460893        5.92701927505564        3.77726437796673     
   4.13410469580399        3.62527628368803        5.21571015701351     
   2.46475094304027        5.80111682010869        5.89077789773900     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.337295259749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.372203646470552       0.979797154258051       0.967491596009714     
 -0.426245302289166       9.668709935908346E-002   1.13584559649693     
 -4.924808518022309E-002  -1.45743382244181      -0.109903240725516     
  -1.00864171568393      -1.180437824251994E-002  0.241306184573805     
  0.739131843281304      -0.243275326080980      -0.419276992685958     
  0.354145463901167       0.871322873137263      -0.883251366163486     
  -1.02918132147827       0.344850717875566      -9.138183786308610E-002
  0.244094723842770       0.122549057496663      -4.073522237533937E-002
 -0.554985214511007       6.699581132514232E-002  8.487660292217522E-002
   1.39759936465088       0.777513224813343       0.347356337486360     
 -0.326149593715581      -0.652175319153646      -0.277819402045122     
 -0.937340133901836       3.189512913798496E-002 -0.648044491339973     
 -0.360234029242525        1.83666117276471       0.327725584439627     
  0.743651485519837      -0.439364599812026        1.09397590494690     
  0.391147605643228      -0.677830332177312       0.260025740157237     
 -0.649942550794031       -1.98737625424837        2.64982313346622     
 -1.503675630432951E-002 -0.663717931381530       0.282498273662496     
  0.489837007214543       0.702552210877606       0.112481811568630     
  0.553060588537035       0.482485163872563      -0.486799494153028     
  0.161904116150819       0.404432440369864       0.464108535318039     
  0.107014505685414      -8.151193988271520E-002  0.246189011645189     
 -0.805900247767180      -0.123765756426008       0.293299793072078     
  0.710329579872855       0.302034706299013       0.839368941995545     
  0.392819162500104       0.542918097745248       0.608159509973954     
   1.54727198517001      -0.598203404745823       0.923884301041572     
 -0.742345249320671        1.06952730231077      -0.328062992468758     
  0.300322810362649      -0.192593702004881      -0.386688859999590     
 -0.944581144402986      -0.642430997201185      -0.149611572318154     
   1.13415648226104      -0.625061251526858      -0.715125306637736     
 -0.378328449834485       1.043877038289068E-002 -0.360843417261243     
  0.286028430989092       0.258944122713129      -0.357480077027730     
 -0.243943488289515      -0.556416195113539       0.648450232047662     
  0.360354317487095       0.230299799591871       -1.08674608717972     
 -0.686482485980253      -0.608709828430642      -0.631748607692179     
  -1.22791909985784      -0.204865485529702       -1.84917298854526     
  8.504628794898063E-002  0.225511541503523      -0.763945850942760     
 -0.263538950391343      -0.358945390597539      -0.331877562108982     
 -0.160016351455862       0.772986783755311       -2.47376504724340     
  0.681379160926697      -1.246882268368101E-003 -0.200282701437343     
  0.469600223158119      -4.755057487345973E-002   1.03782312246875     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.01083218381119        19.8794162947603        2.07765750413875     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.94377972341789        5.84699587471356        16.0039030299731     
**************************************************
     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
--------------------------------------------------
  4.665405033016747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02885689078806      -3.571890919781486E-002 -3.597108047608610E-002
  2.952810414846602E-002   8.03787869769354       0.142269544579028     
 -2.347151633135658E-002 -2.423829501882998E-002   7.86804824620670     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83222365596340        7.99291585136902       0.457160050861467     
   2.72905769800771       3.663982058998023E-002  0.113583146739347     
   7.05969433851894        3.92942556354016       0.242264145344528     
   6.40602999629593        7.66827773551526        4.16143969397786     
   2.82207053653809        4.12051839060512       0.325429871653244     
   2.45987252564572        7.61624001782022        4.23808767038385     
   6.39970171401448        3.62182914633934        4.08090529905836     
   2.65065583301879        3.67080096387391        4.31679804343974     
  0.683537656334543        1.81209936149669        2.29729180063079     
   4.67139383871761        1.84513212860004        2.14538167430372     
  0.730835288471041        5.98207140148279        2.28880983447630     
   4.65321110676881        5.82025283903403        2.24647881769906     
  0.634386009405060        1.81430103010942        6.15527571297044     
   4.72452652169089        1.89082432234752        6.17748012781676     
  0.662383766992192        5.88174904833989        6.26149184177654     
   4.78144636335838        5.95012401127427        6.35414854468828     
  0.725169782015056        1.31289019143688       0.275667040786860     
  0.351383095273800        7.83777590126162        2.68537086819763     
   6.72547482939475        2.19636332977996        1.89270397241823     
   4.25326301542804        1.97563411865588       0.177764434261857     
   4.93027803193691        7.85004502123092        1.88841287526087     
   2.62435381342544        1.67617165685774        2.37105299646232     
  0.233316987815091        6.28271598729153       0.428283340339192     
   1.04439413267738        4.07585371164270        1.87286276452347     
   6.57511548812390        5.59762379908235        2.48570027380555     
   5.05611297894590        5.45318169995103       0.257733218122584     
   4.34600364328607        3.93458097157018        2.53520029514935     
   2.73094602835921        6.25372196395524        1.92026772886290     
  0.503209809541603        2.12815886554606        4.16444881942570     
  0.446631888290618        7.71672564733912        5.69509413444892     
   6.74694195803968        2.27549551422783        6.39722943941851     
   5.07317973656180        1.48128806340787        4.02709136757173     
   5.26329295888196        7.75025021619197        6.46423751554837     
   2.53982386658254        1.54009262137955        5.78547737938514     
   1.23914822215292        5.56495280799060        4.18126008365630     
  0.988422554863910        3.95416111112742        6.63608170781634     
   6.85739626011509        5.38489997491348        5.76529265079742     
   4.48904166567598        6.50380840714978        4.35812192658781     
   4.36928212637958        4.25790652973036        5.82466713461894     
   2.67351148258970        6.29789887647545        6.47026516100295     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.728913413048     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.874024103019403       6.383981947416396E-002 -0.446638001521336     
  0.367659986007875      -0.176592293933671       0.421629797718911     
 -0.279172645956215       0.802200818122694       7.659249189428723E-002
   1.91036463836165      -0.649190595089696       0.704716877514111     
  0.276520616795352      -7.621255190795979E-002  6.446533027392674E-002
 -3.948074432070644E-002   1.16388284374253       0.305652846462479     
   1.24520006732780       0.895437717712670       0.449267882900361     
  -1.20506566928240       1.427482124029160E-002 -0.681256142506657     
  0.134091820279691       0.362102447431870      -0.575725244139867     
 -0.615776758800908      -0.657718485471779      -0.620601370524528     
 -0.484514266423967       -1.07973409239867       0.144149377354911     
  0.611011338152628        1.46289645770497      -0.155948526408881     
 -0.228949891355401      -5.745274062294925E-002 -0.709632613405293     
  1.711185862987535E-002 -0.789208133764097      -0.638672084787380     
  2.476457862786656E-002  0.298884881788765       -1.16093049710517     
  0.267652340203282       0.569581325592204       -2.03967288076514     
  0.674815364140299        1.01226874047684      -6.367799405381631E-002
  0.182759534474910      -0.947482503188332      -0.141614011030387     
  0.287991591717534      -0.141506226109921       0.282719214094199     
  0.215675870030093       0.805285188643363       0.679086798892620     
 -3.188704675822439E-002 -0.135729109446066       0.374078663641066     
 -0.457740064010644      -0.241710357081617       0.397017547267880     
  0.784379863914071      -0.663215218301874       4.527125388871611E-002
 -0.411970721164985       9.998295701647467E-002 -8.870344047793143E-002
  0.168574652503046      -0.355658429232617       0.630510002015656     
 -0.428746325612409      -0.101350761203562       0.735503219802493     
  3.773132746942499E-002 -0.401156910456768       0.364668736224371     
  0.343800859809873      -0.135486940973631      -0.247423268999147     
 -0.557404692715055       0.927705785796957      -7.477313079335515E-002
 -0.368555454584722      -0.203319013441891       0.933860095615007     
 -0.103686625240093      -0.576754246453493      -0.413777891465822     
 -0.940538799051740        1.97473235275824       0.664668418660608     
 -0.276118752890843       0.939208723103769       0.882885645069186     
  0.718763306627162       0.252643919494231       0.566600572798252     
 -0.214884851095300      -0.224635357719933      -0.869406773876005     
  0.565668489968067       0.246322247221517       6.076419212965101E-002
 -0.435929035500283       0.207920615607556       0.346946019514705     
 -0.454196492050909       -1.48578608614062      -0.810609625015266     
 -0.292315103660925       -2.93274043656574      -0.303494300046141     
 -0.139106866264032      -6.160234711599989E-002  0.882392265941847     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.2076535196111       -2.13013463444463       -8.33386597686531     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   21.7919623593328       -4.24001272732109       -1.95506390488666     
**************************************************
     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
--------------------------------------------------
  4.665405033016747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.03189013779788      -2.743404665026570E-002 -1.762238058716796E-002
  2.957301311154527E-002   8.03358203047720       0.121769491692358     
 -2.347742906801783E-002 -2.424440091559938E-002   7.87003029528688     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83008236956505        7.98798705322128       0.444730438749995     
   2.72770180144341       5.356158304089906E-002  0.102757675672942     
   7.06114057254633        3.93363139855888       0.254934453444286     
   6.42452315277697        7.67484338828373        4.17278651729441     
   2.83097405591963        4.12689787649968       0.316056745398363     
   2.46695330574777        7.61706661870060        4.22672430020588     
   6.41426482688725        3.61641554341953        4.08830660109340     
   2.65306980872911        3.67202406086211        4.31895208225623     
  0.669671919033363        1.80098213578363        2.31045773559939     
   4.64650909730319        1.84771707457130        2.13007979737819     
  0.732429316286245        5.97658012988479        2.26655752643023     
   4.65974000823542        5.81021412796214        2.25791340057841     
  0.636532594463469        1.80702885842456        6.17488629560364     
   4.74537123320900        1.89858233617944        6.18257386833982     
  0.659327985073603        5.87607292660860        6.28103940092944     
   4.78615554625842        5.94486732991582        6.35025511635270     
  0.723497045472838        1.31366369707419       0.264572559098758     
  0.342195484901147        7.83861746639783        2.64587847835505     
   6.71123143360853        2.20347476200301        1.94570525906332     
   4.24842482143094        2.02652973685633       0.138745436781862     
   4.89685957575925        7.85305291287751        1.82376305859066     
   2.63765629002596        1.67933711164751        2.35355116146512     
  0.198772037424735        6.25630951223223       0.396462410340482     
   1.02352863109933        4.05255479238245        1.87585216852739     
   6.60911034103469        5.61543762040450        2.56036718566263     
   5.06671865077810        5.42350535265649       0.269791028481258     
   4.37102648726751        3.95523920864197        2.53708587834587     
   2.74793062321696        6.23062875383723        1.88088047354826     
  0.488563573127756        2.15733319960412        4.16767814314943     
  0.396621760583614        7.75341325906680        5.67080687397259     
   6.77329123028569        2.30965299626002        6.38328285950177     
   5.05921362999500        1.48522790918004        4.06088312566425     
   5.28182562673441        7.75956424556035        6.46060461651120     
   2.53499503300423        1.51018131447250        5.77280969996555     
   1.27658983735290        5.58457370686601        4.12455706849403     
  0.963905094514529        3.96403828864458        6.63859670051275     
   6.82479728197147        5.36592666984245        5.73216801703532     
   4.50618367560490        6.42714557431854        4.31547977059241     
   4.33527376806931        4.26217441697126        5.81846066351740     
   2.64593703301998        6.27006947331038        6.49257429371610     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.817915553002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.817598351624823       0.138247608377775      -0.326722406347534     
  0.489149591837142      -0.269757649148193       0.550604822664202     
 -0.315550765235677       0.630667743585950       0.166935151235318     
   1.62262534853781      -0.738764572464232       0.590156569546556     
  0.104763205421669       7.025935502415964E-003  0.105608314870888     
  2.574475836840571E-002  0.980376350825573       0.281654778689361     
   1.17564051560564       0.934086348310681       0.456915058206247     
  -1.22126321195571       1.310191390926711E-002 -0.790419110318085     
  0.195080812842339       0.558875927153939      -0.630896981629293     
 -0.316640401952510      -0.546679046529239      -0.229057380277108     
 -0.459018924004284       -1.18728096453694       0.183870102964216     
  0.798871679828799        1.69295470711580      -0.219753994060493     
 -0.277152836518652       2.195591172827255E-002  -1.08140049448550     
  3.053882594666106E-002 -0.785818535856482      -0.974099168835650     
 -0.338670677567912       0.421046213625669       -1.61170043590401     
  0.424238561818778       0.392556439496473       -1.91087419051361     
  0.570772802330381       0.996159566779282       8.607110232722723E-002
  0.341778001190744      -0.956961782616787      -6.511081146592666E-002
  0.219817288819810      -0.235811645311256      -3.298984198617506E-002
  0.219610621232874       0.604554847010022        1.01425844628558     
  4.461627428286054E-002 -0.235683038402247       0.542227471841241     
 -0.490026983001635      -0.256772866823686       0.455501526434968     
  0.788013659449601      -0.595493103160771       0.484494122276541     
 -0.309881509316033       0.276801609758307      -0.213159495374510     
 -1.109520073590261E-002 -0.251776028200038       0.149846149029259     
 -0.393849985904734       5.233750303562038E-002  0.766643336365123     
 -0.125241953411453      -0.620915571657917       0.320471120740887     
  4.226327184802875E-002 -6.631325061133148E-002 -0.235704942658424     
 -0.336855467174378       0.758630662309514      -0.132671857644147     
 -5.569430283356786E-002 -0.609558862045744        1.01280045304320     
 -0.318960994092132      -0.709396102759031      -0.191514190377724     
  -1.01135967786553        1.78376295041330       0.456824641231642     
 -0.508699134782651       0.657283492098006       0.696753373251805     
  0.634956157736289       0.294480556924026       0.659585075146925     
 -0.266567623769126      -0.157882637290778      -0.701003720903847     
  0.768685660261375       0.156090928008053       2.838333637420657E-002
  3.512141823131531E-002  0.458014069125908       0.621091883018425     
 -0.632273682388583      -0.888401960864387      -0.864302917982432     
 -0.229821425645054       -2.88970097427319      -4.632583756561233E-002
 -0.122692761895469       0.159579426952053       0.653959325900232     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5324513597671       -2.97898198683978       -9.80457876238625     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.2380344258154       -2.41844859153148       -4.33305790546154     
**************************************************
     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
--------------------------------------------------
  4.665405033016747E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10286478854968       4.617875383459873E-002 -5.240624506552050E-003
  3.000415201684972E-002   8.20928234622932       0.196999595914488     
 -2.309519505167529E-002 -2.384967989687625E-002   7.74189900455295     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.50283090095487        7.17431736813831        7.61971167301544     
   1.60627679900227        7.02859501327367        7.90365945130292     
   5.58374154481116        2.83396236239561        7.46245509127522     
   5.06403787283752        6.96204397728050        3.75560483422039     
   1.53227103449909        2.91968181185465        7.65155976886674     
   1.00043960326067        6.68349585592322        3.87015057731917     
   5.32115409267112        2.73899358443485        3.75085108003795     
   1.10880892054440        2.67700226628361        3.74945217175422     
   7.28624113641951       0.795469221871697        1.71354505272956     
   3.15613286167466       0.768211740406409        1.85343968303819     
   7.07105960510157        4.90283153679777        1.98244061005770     
   3.27281460076435        4.70763108940267        2.07653713560739     
   7.35825652151373       0.698299514374201        5.55579519796478     
   3.16087253812981       0.815518661902361        5.75258965297473     
   7.27844353809965        4.88928437493048        5.77816638955319     
   3.44078934692621        4.91510577560495        5.85029374207795     
   7.52657046970136       0.427747744861683        7.54101066049489     
   7.02055093913687        6.88609083606628        2.17488669245666     
   5.29505660761824       0.813146536702669        1.51485689014120     
   2.74013979156738       0.874440727528625        7.55766139813889     
   3.49534445952929        7.09858073426036        1.68155983826599     
   1.16692219340414       0.383219883352735        2.22392087040700     
   6.78644165643442        4.83847118536255        7.85239824808551     
   7.62610431831128        2.65606381092851        1.58274196136174     
   5.21597925226807        4.69494849273519        2.46509851876439     
   3.70433201183936        4.57271924763449        7.76287069940139     
   2.94890101107731        2.66349812209249        2.28179069146305     
   1.58373082427168        5.17624549502252        1.74661427828030     
   7.00566038437044        1.12187891711043        3.67301566931945     
   6.88710101169174        6.84937592717747        5.36300563979806     
   5.42792766719264        1.21478415607575        5.83143910639658     
   3.55984951203454       0.648420355646132        3.86025160791057     
   3.58859202209042        7.20536053568672        6.16419013980598     
   1.10072402355760       0.299773721387575        5.24188438355507     
   7.89266848257283        4.57062664215185        3.66569702191406     
   7.56322058069560        2.84062413486784        5.98842240094495     
   5.34742988210288        4.26375550915465        5.50577827961929     
   3.04072589938172        5.36044438102287        3.97809012705272     
   2.73762406000472        2.71382604737027        5.69704525564419     
   1.03927065839729        5.22489617645023        6.21646102077039     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.003660694914     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.182504243285459      -0.419155524907411       0.902229739509569     
 -0.897228389381288      -0.856632182796739      -0.525261919120341     
  8.608257202300909E-002  0.151703782355394       0.919048275038934     
 -0.187584200385493       0.294637217160886      -0.182386201932053     
  -1.38579128224740        1.13212024096896       5.360938509246714E-002
  0.204367327313193       9.329401204505533E-002  0.297535204187373     
 -0.714006226891711       -1.29496926498581       0.234165125189329     
 -5.563527366358772E-002  -1.36544319368804       0.650924213272745     
  0.387085226667279      -0.762373703274345       0.828131365242171     
  0.804153031040820      -0.358180068099111       0.657324619520816     
   1.28505159967953       3.095610104423027E-002  -1.10724332530811     
   1.63278359074576       0.995471738595339      -0.355339127971684     
 -0.150627292849845       0.523235947406111       0.213420670012222     
  0.201423407551344       0.179652661667573       -1.80264207936624     
  0.692841847439083      -0.713748679169919       0.641282792048487     
 -0.637294551537702      -8.568460752304054E-002  2.247270171298300E-002
  5.349942954847918E-002 -0.468173869133610       0.307436711350055     
  0.146072975792507       0.749985974632341      -2.282702339462869E-002
  0.199235439721215       0.782886943040775      -0.340596117893136     
  9.307146321317765E-002  0.918816816576072        1.46970706484225     
  0.462157205184731       0.385495722340744       9.722961113828478E-002
 -0.184839314711324       0.354661307976182      -0.979799088137602     
  0.218218050372028        1.15321256446870       -1.49575807617199     
 -0.215919024645115       0.116021498931507      -0.274604390240778     
 -0.614394681989080      -0.185169595535187       1.018957428623252E-002
 -0.628563379154954      -0.324980201858329       0.244785149148440     
  0.240192767405058       0.142483052620342      -0.965294194029939     
  -1.97543800143435      -0.206575954974356      -0.808897118178528     
  0.444283867152157      -0.203587445983125      -0.499166551836416     
 -0.288685437863141       -1.22396048445193       0.643272984754760     
 -0.158090965809529      -0.950147882458875       0.352201979616020     
  0.414553862788177      -5.628198994596816E-002 -0.568256252801546     
  0.508977137214419       -1.68566003957880       0.275797807103737     
 -0.286964930946670       0.350860616835328       0.495877774165819     
  -1.19305349469692       0.366759545388924        1.79974440208457     
  0.934592478117354        1.22727318709902      -4.473445048137084E-002
  0.516790877905078        1.19861928634182      -0.168493689802071     
  0.251339693158757      -0.273996442079330      -4.964469414430087E-002
  0.326749918319112       0.419746141121249      -0.793128269881337     
 -0.343925023281140      -0.108271277524473      -0.131821231859437     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3797111490155       -30.0978465932246       -5.87652711640367     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.04845514774236       -17.0692053658938        1.76998432877649     
**************************************************
     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
--------------------------------------------------
  4.747200652935289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10118017783613       5.346685861821172E-002  6.062248663927031E-003
  3.002472195484274E-002   8.21070599047239       0.191862700175070     
 -2.307095026405766E-002 -2.382464306896940E-002   7.73377174272603     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.49585045231276        7.17343921321141        7.58906200841770     
   1.61032103869125        7.02978723199903        7.89361487539155     
   5.58107485999828        2.84677458276870        7.46266344005957     
   5.05412810486558        6.96281074230185        3.75162900599772     
   1.50026666893164        2.92206404984708        7.64659498193878     
   1.01060390628552        6.68446428473399        3.86823205953880     
   5.33064450073337        2.73245795071434        3.75679560875299     
   1.08792273772805        2.69225532935949        3.74127247004339     
   7.26773103850604       0.812817217622479        1.71869692185319     
   3.14471712332063       0.741467976454320        1.86047588723371     
   7.04943615405453        4.89999791175198        2.01393773469091     
   3.26921839759488        4.67766923996555        2.07667659134516     
   7.37364687385216       0.690755220408957        5.56911118942397     
   3.16234743307992       0.811766737573553        5.76103119413728     
   7.29712001042390        4.89875431417501        5.77932990382930     
   3.44860458154269        4.95262542592463        5.84363037063392     
   7.57266009122015       0.414899046218376        7.52060848856691     
   7.00575462461848        6.90695008552196        2.17771915976526     
   5.27932876461988       0.798976808224762        1.53424749362915     
   2.74928173336022       0.908084871924880        7.59566321166461     
   3.48406346953978        7.13508363070934        1.68622402744997     
   1.13630147788181       0.378111932129132        2.20393812403507     
   6.75811946587058        4.83016341365176        7.80561543002796     
   7.61196711436314        2.65081053645267        1.53456498459848     
   5.18783532125196        4.67859637926617        2.46940651460182     
   3.68506281856333        4.57395905017057        7.78698019499092     
   2.98659880669954        2.61804393288245        2.29046090926858     
   1.60262291185861        5.15330967070546        1.69362225899357     
   6.99206526830135        1.14668993354052        3.65305369570408     
   6.87567781527873        6.86913929133392        5.35813496662222     
   5.41418065962612        1.21646900249866        5.87983032556471     
   3.57297426589857       0.613046431486784        3.88157705466206     
   3.59762592990993        7.21284173755011        6.20214292819695     
   1.11993658225782       0.310490652164231        5.23071414586035     
   7.88314406685624        4.59229020874379        3.65906374480568     
   7.55409363308381        2.88152120348837        5.96922104502723     
   5.38053967849058        4.25678008960369        5.52760706750068     
   3.03724469609431        5.34132189392207        3.97332063796481     
   2.74094774308942        2.68436706465348        5.70008691829723     
   1.06528738104439        5.25480682307850        6.19715660562714     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.000825641771     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  9.921726714899290E-002 -0.389935998907788        1.25464484637249     
 -0.961759079840598      -0.774341787393179      -0.439183958041655     
 -0.260728226644704       0.164171521472783        1.19538407117919     
 -9.954192669388686E-005  0.238823190937151      -0.398128258926967     
  -1.03040697537544        1.09965366164445       7.787132354771473E-003
  0.131883610176491       0.138244537322540       4.118755800368100E-002
  -1.05470391265784       -1.14382568835276       0.326098765008417     
  0.296324941249882       -1.44743446735111       0.610470198057222     
  0.414879209929031       -1.22875239309541       0.591998346973328     
  0.877059441822670       0.210142117687762       0.683118325867327     
  0.994717750779074       0.293508702821943       -2.06705285257142     
   1.75291233707012       0.866231180678423      -0.463035156290884     
 -0.347748207578018       0.650077625458937       3.424851605155326E-002
  0.144855193787243       0.406500417103394       -1.39173898846905     
  0.369648822756463      -0.705269200628251       0.739054451452700     
 -0.571061933993975      -0.442228658976148       0.411767104688482     
 -0.137752343274288      -0.380676168696008       0.428199055974196     
  0.175260742709179       0.774937325469348      -6.691083349402840E-003
  0.446811230108666       0.845609800915796      -0.403074341366893     
  5.234163629315401E-002  0.678120808137337        1.08484276262564     
  0.396551955583354      -6.082035337469559E-002  0.155112304507325     
 -6.154542704101486E-002  0.351209931580580      -0.765765951710172     
  0.520211394426383        1.44669645788539       -1.00343300011069     
 -0.185397768118982       0.112950280727400      -5.161263771013690E-002
 -0.389047552723268      -0.143688030056092       6.191543445997946E-002
 -0.488873361325807      -0.297743462945870      -5.647887325286733E-002
 -0.104825039141824       0.355056953630350      -0.709205111949274     
  -2.28780070318520      -0.172383728820243      -0.549162214322918     
  0.664200556072636      -0.277268026433677      -2.246382454491367E-002
 -0.112423443728377       -1.32584427212758       0.650271153744540     
  8.449299134257827E-002  -1.13402905225898       1.413103499125782E-002
  0.287924917776022      -6.312017441821081E-002 -0.799595244836303     
  0.350813714100817       -1.76603989135034       7.403952544514146E-002
 -0.364744175458955       0.298689772689792       0.463407027680289     
 -0.841536888426221       0.241620353915287        2.18320142914923     
   1.16604080009156        1.02043775478759      -0.174651109534788     
  0.217383912363003        1.37928569230367      -0.459926359398957     
  0.118151765082814      -0.132338788205586      -0.183987587408760     
  0.176562945920291       0.598878935677696      -0.897003312156792     
 -0.542346956197265      -0.212625333229953      -0.198069480789213     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6886767481457       -20.4594384054847      -0.390344772326493     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.20596812869769       -16.1981122591200        4.51256302588007     
**************************************************
     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
--------------------------------------------------
  4.747200652935289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09919540683718       6.136779209399917E-002  1.816557967036261E-002
  3.003811749534317E-002   8.20983851248012       0.186267198997799     
 -2.304761298532227E-002 -2.380054339675880E-002   7.72594869317732     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48936592645436        7.17059935120274        7.56205327427860     
   1.61361233551300        7.02818507971892        7.88304644628030     
   5.57714734204168        2.85832391740686        7.46608707794743     
   5.04305242018649        6.96318962357206        3.74763387420286     
   1.46702592860873        2.92568368193789        7.64100551463942     
   1.02062648634941        6.68364778151185        3.86613752844191     
   5.33806182799068        2.72224785451142        3.76367846878576     
   1.06830198355241        2.70455228303157        3.73532143796857     
   7.25245011156732       0.823614852355471        1.72840582785374     
   3.13807778613175       0.714405442191788        1.86873458534511     
   7.03401496008797        4.89670244845999        2.03590665118517     
   3.27225948342243        4.65093907329144        2.07478798314140     
   7.38695783212849       0.688312772076988        5.58222084210605     
   3.16736379278774       0.808607959211755        5.76559684068784     
   7.31641591427229        4.90431936363960        5.78371928662397     
   3.45373370392947        4.98787928398124        5.84060557820500     
   7.61727272905271       0.395901372564813        7.50480344156766     
   6.99122858179429        6.93529969666894        2.18199393534347     
   5.26631339045209       0.793420911855123        1.55077654028146     
   2.75662141007604       0.951449943187993        7.64936461328198     
   3.47537062472120        7.15959231402919        1.69093186670617     
   1.10594533590805       0.378857844792121        2.17463437943952     
   6.73315696698639        4.84209037423344        7.75865811833039     
   7.59376936718485        2.65581448931940        1.48648360464866     
   5.15495153181470        4.66277789599406        2.47533546107212     
   3.65646867285406        4.56763450162864        7.80435134073833     
   3.02516623905070        2.58679233880015        2.28424459532743     
   1.59705674813300        5.12480874359431        1.63663225630060     
   6.98948921193931        1.16947287944307        3.63835990290135     
   6.86077352797630        6.87810402406688        5.35916091412764     
   5.40060148562234        1.20650057565702        5.93168153746118     
   3.58993840785713       0.575378542856106        3.89331949739546     
   3.61025903034559        7.19296710934854        6.23896716364067     
   1.13521005207697       0.326026236200438        5.22594020486828     
   7.86029908214337        4.61792478042163        3.67746991696941     
   7.56066343938357        2.92438241376806        5.94688095241637     
   5.41265977067837        4.26581037670436        5.54552837230699     
   3.03297066414778        5.31696898491298        3.96504191916729     
   2.74714153947445        2.65954328508401        5.68846718187860     
   1.09477223985029        5.27765993014443        6.17345700507060     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.530617213037     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.567189833477126      -0.458190518045593        1.44944541214341     
  -1.08126037408611      -0.810598188862792      -0.514214710043117     
 -0.454490763196551       0.300228676755987        1.33129171814568     
  0.351459918739349       6.497603874044833E-002 -0.331046842387153     
 -0.793925875273034        1.17150794831010      -0.141151952572731     
  3.464791282997021E-002  0.212834261151017      -2.808230174315568E-002
  -1.35032991656817      -0.932748275561360       0.594735568943276     
  0.526654821848915       -1.42335046848620       0.594236893119501     
  0.455989250665930       -1.50384173347446       0.296693305660508     
  0.861343431669442        1.03239235447030       0.675487494037579     
  0.931424365942335       0.406096695566857       -2.53958156224715     
   1.14293876092064       0.804382732339506      -0.692999632960823     
 -0.464106677831506       0.675603641928756      -2.705513921922933E-002
  9.328035072189854E-002  0.433883442664828      -0.831386806875274     
  5.734970986669247E-002 -0.261652757479339       0.304157668499952     
 -0.518650284648532      -0.728433138296228       0.687277856696046     
 -0.339881452045128      -0.220098336637428       0.852836928948682     
  0.213844060479830       0.335595700366130       2.855722174545534E-002
  0.707225634772415       0.868991844239949      -0.374276549222163     
  0.121953705221055       0.315467477055404       0.395362435220965     
  0.359724419664122      -0.699195241785631       0.167766125833299     
  6.082280861300339E-002  0.320869092260577      -0.484038486369103     
  0.278974012779402        1.53256661708370        1.66965507362325     
 -0.220090743518625       0.212954774518059       0.256558368700956     
  0.421724297917110      -4.592679673992484E-002  4.045709605193513E-002
 -0.342817741674329      -0.251638207652790      -0.334613607190149     
 -0.350493057824232       0.508341384297926      -0.360190019076774     
  -2.09600048250679      -0.210776322856841      -0.174250739345015     
  0.794811541746560      -0.297408354155184       1.259358016378689E-002
 -0.101814619583395      -0.848152227847400       0.433232838167464     
  0.247069103353543       -1.20910301031125      -0.350252909385803     
  7.916307028728527E-002  2.096834775773919E-002 -0.877062815478680     
 -1.329627613446130E-002  -1.45284894930426      -0.243722890144710     
 -0.340447353140528       0.197546435620246       0.363526135350900     
 -0.750142894622555       0.111141275576233       0.475302039360710     
   1.32834943530921       0.146517915205765      -0.151427431521317     
 -0.487212958224188        1.25648147948834      -0.782087733791752     
  4.952338116746764E-002 -5.997670792291671E-002 -0.241084289649343     
  0.128763125717527       0.633582932626910      -0.932333220948073     
 -0.104747091639978      -0.156710737133002      -0.208222758169761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.1972618667436       -15.6701945275193        4.50051190917066     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.24089201584091       -15.3288622005996       -2.55801203472701     
**************************************************
     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
--------------------------------------------------
  4.747200652935289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09767742713069       6.953514927189074E-002  3.033113311525267E-002
  3.005319596698249E-002   8.20881052061729       0.179904100827769     
 -2.302212403611292E-002 -2.377422176233292E-002   7.71740436739030     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.48659077309703        7.16757587992011        7.53664919625368     
   1.61661160715453        7.02698931365110        7.86986646982332     
   5.57324145621058        2.87066453479824        7.47099858510512     
   5.03229285140361        6.96405695728832        3.74157918407682     
   1.43215467466041        2.93006815082011        7.63279247261930     
   1.03150416198950        6.68348201255777        3.86381761541110     
   5.34474784779462        2.71060881122540        3.77132377260813     
   1.05083819131434        2.71480703734953        3.73111391141861     
   7.24180738240720       0.827907729251611        1.73791251434201     
   3.13642012861999       0.690947868506351        1.87934710474540     
   7.02432514209367        4.89475620602719        2.04262375496998     
   3.27857345126832        4.63015304911726        2.07008037620397     
   7.39941733717521       0.688587805028515        5.59542947733235     
   3.17447008440028       0.808352469684811        5.76623630397267     
   7.33670925074419        4.90897063330326        5.78899501972203     
   3.45458126143845        5.01837048645587        5.83838430624577     
   7.65722800107937       0.372258138993851        7.49347846401785     
   6.98106146695835        6.97017298844949        2.18861717646354     
   5.25999070013544       0.799759911038151        1.55970225530451     
   2.76795121329222       0.998575430844278        7.70683360127490     
   3.47062293085088        7.16489731229875        1.69649472572134     
   1.07969173825929       0.386318085118524        2.13777093994413     
   6.71928639714334        4.87897683613586        7.72233746732647     
   7.57547608790238        2.67216055948698        1.44209575519066     
   5.12451959318576        4.65029838852640        2.47680546520107     
   3.62208576275070        4.55844260636612        7.81346456154003     
   3.05974431490987        2.56682800889134        2.26892638729714     
   1.56014973508236        5.09229199153460        1.57884269717743     
   6.99505390680906        1.18888144738227        3.63124667073590     
   6.84475099174327        6.88099148461080        5.36581626553313     
   5.39062324156699        1.17914112503650        5.97817926741520     
   3.60725830115382       0.540304167995664        3.90254823308895     
   3.62509213899224        7.15110428871274        6.27015130779953     
   1.14708680119153       0.346746319382841        5.22922651799328     
   7.82911256950928        4.64645216876664        3.71711705893072     
   7.58342667087914        2.96195846675551        5.91783994166219     
   5.44299900436928        4.29320570155798        5.55143228841669     
   3.02849744865623        5.28921685886922        3.95718739324423     
   2.75752027266693        2.64182962518041        5.66167506932774     
   1.12652622714762        5.29623748173777        6.14382761474178     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.516272702480     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.923313823617040      -0.437466703797059        1.78992821594572     
  -1.07103639338436      -0.785900180675199      -0.378614045193729     
 -0.625678557636751       0.413704426887548        1.29140707659442     
  0.683490437729701      -0.253505166912220      -0.409077003728830     
 -0.413155070530123        1.14285961434843      -0.112796893387071     
 -0.103033808785405       0.186786608469860      -0.223321008776201     
  -1.62033473829718      -0.603909326707020       0.603890156139208     
  0.761099965324194       -1.28145683978485       0.456958238384542     
  0.483780355611546       -1.65534903573978       4.200088415803806E-002
  0.798858463712272        1.80704519136539       0.664118167902797     
  0.917736097228827       0.600501848384505       -2.44276814283995     
  0.188249686812265       0.868807971861075      -0.932120896441193     
 -0.588963929320087       0.583967510575214      -3.140462411762260E-002
  7.414139805818984E-002  0.277902754432493      -0.329621965540704     
 -0.191262427714662      -7.543993133352483E-002  0.252723433093506     
 -0.504391293212711      -0.953140936051399       0.813200385539923     
 -0.518255538616463      -2.087504862741339E-002  0.854158498000459     
  0.221531793569605       0.280762447831244       7.405753702290468E-002
  0.785604025256896       0.884826668287308      -0.335201485303855     
  0.152381157784335      -5.188972856808351E-002 -0.458178290799310     
  0.314838416404489       -1.22315030052963       0.134126076151226     
  0.276007803688301       0.231114587950381      -0.134374168579129     
  0.389813730317667        1.38608859055328        1.48316102526760     
 -0.296558286457930       5.752931340625944E-002  0.481525488297757     
  0.857910857143061      -5.379794616860028E-002 -2.509324357188748E-003
 -6.432521742545476E-002 -0.292164213973538      -0.554901275569461     
 -0.545473308193837       0.639704829716931       4.007687238320403E-002
  -1.51231093274560      -0.334219528381403       0.303544689972233     
  0.880160539818667      -0.299746193915947       0.274000334244397     
  0.109713097448328      -0.753444603341169       0.368853581448271     
  0.402562811632273       -1.01387776409057      -0.547623134265755     
 -0.154210344071125       0.180552442181935      -0.825238947719202     
 -0.471183222795994      -0.838213134086819      -0.602478100477932     
 -0.267350570695541       6.472011326683257E-002  0.225543868219322     
 -0.494341091761595       2.591427239630852E-002  0.477805821214829     
   1.22796133924917      -0.164238059923166      -2.748848890782787E-002
 -0.698086820086919        1.03057718535259      -0.886202086658364     
 -9.338540201777192E-002  7.182647232528783E-002 -0.312828503909781     
  0.113472473298125       0.604690735623843      -0.863935409135448     
 -0.311458218279892      -0.209765572001314      -0.223378728662761     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.9153435130831       -15.4644397792589        5.50521511634569     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.17815857131687       -12.0252512415725      -0.862945056840092     
**************************************************
     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
--------------------------------------------------
  4.747200652935289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79450259970705      -0.177453156913934      -0.103269136273068     
  2.887890776014726E-002   7.74270406845306      -9.392390357267324E-003
 -2.477658319614752E-002 -2.558599643126176E-002   8.30552867614210     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.97574231100040        6.30094803959493        8.18143590871776     
   1.22844470582855        6.34393055087411      -6.226015947344529E-003
   5.26222886804923        2.34622411974282        7.92063053054038     
   4.64256694409777        6.30880916893652        3.88512237457293     
   1.18015686288909        2.78133141713597        8.15607665776839     
  0.977929352412826        6.22445327262881        3.82523700063133     
   4.90980265591269        2.40623840956051        3.91963184781550     
  0.964163210387994        2.41552377528665        4.04187527127958     
   6.93816203369854       0.552938336856396        1.82309920794960     
   2.87310457400795       0.651416068030693        1.79292480913625     
   6.78502290341159        4.54663931506183        1.83465397080800     
   3.10662829997322        4.31668734077121        1.83479360700363     
   6.92700689436508       0.204061330249386        6.02595573716835     
   2.87697255235618       0.372203031374090        6.00536985218511     
   6.87582323702756        4.32216093498510        6.06924476687667     
   3.00149273214291        4.36741854471380        5.96698326787359     
   7.15550603370593        7.54221707467033        8.09660069268271     
   6.53419865386158        6.33326563576154        2.25670648988523     
   5.01981114315582       0.877642098363899        1.26096107370931     
   2.57733009127679       0.658687951521391        8.24286451638780     
   3.28241864616908        6.34810274524052        1.78754663011601     
   1.03481072341117       0.474275092909701        2.51566407629453     
   6.67986173497333        4.73681600216403        8.16467589474871     
   7.32236936871793        2.26126230382371        1.23321686487333     
   4.87996974342105        3.95536647871445        1.88987699794993     
   3.22366319076154        4.21457336407660        7.86671793562179     
   2.53884747877331        2.55651249957506        2.00994551152878     
   1.12658534709513        4.92961105003328        1.62731165170613     
   6.66007616393206       0.983878300649495        3.54842289094294     
   6.52761224624381        6.19239098022637        5.39668661763388     
   4.69822285143590       0.608611219397094        6.30467028630198     
   3.32451599646583       0.469572136490001        3.81129466566497     
   3.22176558200890        6.20193617040113        6.02447856775591     
   1.01654084699632       2.916485610341790E-003   5.59927835130869     
   7.25035463142426        4.06070531598578        3.60468928896961     
   7.12219035573010        2.28636022819832        6.13236428912234     
   4.82626295860514        3.97400408096541        5.62371332373592     
   2.77089346467791        4.55584722891181        4.05084818510527     
   2.59790437534892        2.33500753479740        5.69088610510706     
   1.04109209130796        4.48916589556021        6.23860529716007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.291624955040     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.309941974613612       0.999854201248482      -0.353162459417842     
 -7.671873794142936E-002   1.01860712066261       -2.08305856618464     
 -0.807748898603488       0.561863501154084      -0.234054822547237     
  0.953708832363352      -0.312358199855413       0.573670653057144     
  0.480371283949400      -0.940825457650530       -1.23332909720093     
 -0.523962892094950      -0.223767499560543       0.966341297981422     
 -0.808804275913819      -5.498385496403745E-002 -2.879774519869765E-002
  0.282378318900297       1.459511562747318E-002  0.124655775773954     
 -0.314733804940658       -1.36613110702989       -1.23679013808995     
   1.37188005786091      -0.334014014904926        1.16699180204044     
   1.24821490303467       -2.30941842700151      -0.546987918257232     
  -1.94620991969396        1.34030314309113       0.124291472959224     
 -0.123419449941545       0.567139280736202      -0.247649011579593     
 -0.602304367514555        1.10708903272638      -0.216338494152640     
 -0.313647850022331       0.259143435281363       -1.19869309564459     
  -1.00582987084244       -1.40539568538024      -0.505104117322297     
 -0.323200695089797       0.792004668022414       0.564548104622863     
 -0.162852290884922        1.91561798958340      -0.127408084618445     
  9.743790812436717E-002 -0.900999962372394       0.778503955372208     
 -0.604534258255398       2.125672882079139E-003 -0.313508869292933     
  0.452033338373307      -0.114856953067936      -0.758492252815122     
  -1.02468996012931      -0.785764226698893       -1.26135936674822     
 -0.119143791291564      -0.723989712903772      -1.478922054548910E-002
 -0.681762375440147       0.508513468069581       3.612320226643769E-002
   1.13529610033729      -0.130134474771569       0.468646037758644     
  0.229554015989622      -5.967897822304830E-002  0.704228677173874     
  0.240804118652383      -0.170005314518657      -6.475216631585835E-002
  4.718822033548002E-002  -1.40474291604443       0.490126883352599     
 -0.529523434844851      -4.931004452144769E-003   1.03016793104985     
  3.338864555504299E-002 -5.591360148119856E-003  0.309137869304283     
   2.12626711782010       4.504366575521564E-002  0.292232875665248     
  0.326259653707199       0.240029599216238      -0.756904449640042     
  0.486152227623692       0.564482721383615       0.754616209702759     
 -0.280608198231041       0.883160661789106       0.554994031632034     
 -0.626835134068596      -0.143863001211038       0.132543550208203     
 -0.375220051183770      -0.775394057635305       0.666014125851890     
  0.641131943783493       0.220098249107699       0.624543732723022     
  0.163420427291040      -0.107906807361242      -0.656526583390817     
  0.409765153609041       0.432845063039603       0.890203059469618     
  0.877983351260605       0.825274068291507       0.606629648748277     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   33.8452802912768        43.0889939651472       -15.8371346686821     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7847745353806        1.86654205384420        4.07994149703940     
**************************************************
     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
--------------------------------------------------
  4.747200652935289E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79550293367645      -0.185658834344432      -0.106755269234784     
  2.890512219732629E-002   7.74330487788298      -1.746049200866158E-002
 -2.473912893781317E-002 -2.554731859935488E-002   8.29297337688387     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98189004850310        6.28534694983050        8.14122421806063     
   1.23185991311129        6.33303740775518      -1.722528407352444E-002
   5.25056817967986        2.34075204620062        7.90899020388701     
   4.63142226999853        6.29289612585541        3.87064451395456     
   1.17904380889489        2.77375762708240        8.13746112020898     
  0.982793410951005        6.22793353897458        3.82054562022659     
   4.91790992317529        2.42009665679312        3.92048937990942     
  0.977033689938165        2.40967891865057        4.04153560395657     
   6.90656123812921       0.531595347938326        1.82827723581427     
   2.88723761751122       0.633691125815925        1.77885334509502     
   6.81774803895449        4.52516433969852        1.81754246526929     
   3.09251969263668        4.33625611229654        1.83366107392636     
   6.92639264531227       0.196883687975067        6.01230235978595     
   2.84763567336111       0.390593266205875        6.03525613625532     
   6.87113096712953        4.29883583025427        6.03072272187165     
   3.01186504226832        4.36909391329342        5.96630126145253     
   7.14651415597969        7.49882229003186        8.12273621540320     
   6.49658520464420        6.30882107218860        2.21643362896446     
   4.98413588498239       0.866958654216066        1.23083973263097     
   2.56342819287594       0.656225932252345        8.21083365262298     
   3.27995579412583        6.32113195637750        1.73692136575079     
  0.971721835467971       0.483399097018145        2.53503118686262     
   6.70258175114769        4.72446360318708        8.16887276728753     
   7.29081622287997        2.26153785326374        1.25655928642347     
   4.88815782325780        3.93872265330964        1.88235604370798     
   3.25310312226243        4.21258955850840        7.82892659015409     
   2.52968645982731        2.57629222763299        2.02722708125441     
   1.10853269336529        4.90868719124798        1.59556539161858     
   6.63914880297816       0.984546826746428        3.51467206176042     
   6.54400700978415        6.20960336616229        5.36686224846210     
   4.70285524512417       0.604473286122799        6.31194494061213     
   3.33154767660946       0.478646394635421        3.76656934345471     
   3.24555625569855        6.23583720006423        6.02844035185092     
   1.02577065280111       3.051962024845289E-002   5.60664590301733     
   7.19524765098646        4.03516684133005        3.56983662220806     
   7.09382284894785        2.29196676603205        6.11175281961911     
   4.83523510894899        3.97886559419989        5.59949975101054     
   2.77244913104527        4.53604565273958        4.02676515563414     
   2.57372565366031        2.35584609009406        5.71772482150018     
   1.06719591368231        4.47738203996003        6.21884022040357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.558230472991     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.299699817128089       0.992375658454170      -0.268144791314193     
 -0.132768026589122        1.16124358465769       -2.23661649840962     
 -0.756162116927807       0.679762441483962      -0.200952281727970     
   1.01725439986815      -0.126959838187321       0.565867631404985     
  0.320502973475661      -0.954639669986922      -0.958642171295606     
 -0.645864079654855      -0.175017046017594       0.966881332762937     
 -0.894179433918186      -0.172497913347575      -0.304174602645934     
  0.128744929287597       4.768947239928904E-002 -3.640973342051941E-002
 -0.114381345728457       -1.15906262076324       -1.79296404299586     
   1.02138956540687       3.593923453154990E-002   1.22755160004843     
  0.706173773744640       -2.24265755800637      -0.677360608545007     
  -1.36418552561019       0.760487598411544       0.125330410888563     
 -0.223042734268749       0.821212695417424      -3.728409407858298E-002
  0.240633402788889        1.09512465087789      -0.197792852075160     
 -0.132969618282481       0.584251759302482      -0.958749645162571     
  -1.02572627966875       -1.10060338487839      -0.794547002252215     
 -0.225281889589794        1.02242393075546       0.206801339605376     
 -0.107883371762707        1.68568253138933       0.125757965509858     
  0.229445495604375       -1.04909407320937       0.936823294718504     
 -0.712121137978419       7.124222475291761E-002 -0.224156977100520     
  0.367866671733544      -0.105515289334319      -0.529348367748753     
 -0.301143717138141      -0.996088487467846       -1.32278988925936     
 -0.128316087269502      -0.774926480175652      -0.300880155971046     
 -0.463180508558929       0.470895072410192      -0.312582626004870     
  0.653693762543342       5.367177502487005E-002  0.416093450661871     
  0.104886692567671      -0.122684515387935       0.981346477880634     
  0.192550535463286      -0.233957253369948      -0.280023225124020     
  0.185534572693422       -1.34025638061265       0.862874175124511     
 -0.649200480092357      -8.235650220027840E-003   1.63643886624970     
  5.569819729263561E-003 -0.342221698608554       0.197188236873784     
   1.85756144651979       8.215112893116279E-002  0.142863777976758     
  0.206060444431525       7.760727605504338E-002 -0.532182361622215     
  0.270139502224514      -4.442354356957306E-002  0.571824824151168     
 -0.593405944659419       0.659841937305727       0.326013582799613     
 -0.223398451047305      -8.017034443452723E-003  0.420172027005009     
 -0.193706242102842       -1.05292917602279       0.639258476204734     
  0.482739368242516       0.377250368318736       0.719789668375644     
  8.285792314116207E-002  0.175885724925639      -0.486004574313089     
  0.538601829656873       0.202956790896809       0.832129478705592     
  0.585899700930037       0.948112416959914       0.588966947053898     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   30.6398227498654        42.6899925086734       -10.2563853289644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.3465427948020        2.46572002601681        4.03978207704570     
**************************************************
     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
--------------------------------------------------
  4.739607966634417E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79760018553027      -0.192386307678879      -0.108598445068706     
  2.893555738136755E-002   7.74436709937405      -2.637035267477110E-002
 -2.469927759434856E-002 -2.550616537319902E-002   8.27961453425035     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98838064934865        6.27308654692848        8.10154027234585     
   1.23407750330140        6.32505237505047      -3.275420988802775E-002
   5.23823487906271        2.33752371768107        7.89867339603588     
   4.62212795102081        6.27954580874661        3.85779016083090     
   1.17798296017308        2.76509275646226        8.11806031801535     
  0.987013869292301        6.23104925867031        3.81704502643566     
   4.92629264499427        2.43388109388031        3.92103798394455     
  0.990517925020272        2.40353595296966        4.03971717689071     
   6.87656215091574       0.505646699165244        1.82800146301904     
   2.90379305434577       0.614416352394529        1.76960994644470     
   6.85202724148634        4.49668316650217        1.79951593586134     
   3.07542570353691        4.36009228875682        1.83110657734087     
   6.92657186247553       0.196979432553909        5.99973432293870     
   2.81985895638344       0.413286702935119        6.06386728457681     
   6.87015698030157        4.27848167120939        5.98801050165278     
   3.01828474073324        4.36675846389556        5.96009224687255     
   7.13438413321475        7.47757605038317        8.15202085858062     
   6.46044001135764        6.30711623674119        2.17503613798003     
   4.95361232599987       0.840391026537247        1.21605923216323     
   2.54168662455202       0.655382162838001        8.17188657960630     
   3.28296482050134        6.29090116459760        1.67595695001714     
  0.908599672203317       0.475273555314984        2.53483279683760     
   6.72500021988635        4.70448370080664        8.16271388051308     
   7.25623093937797        2.27390410362041        1.27560166757238     
   4.91054848037759        3.92680037933824        1.88005705690850     
   3.28253512653650        4.20939311094428        7.80769335008854     
   2.52268394892392        2.59384617688687        2.04120681132726     
   1.09511670192689        4.87071482090869        1.57201211391414     
   6.61258215333584       0.986666772171263        3.50590060251326     
   6.56266347603884        6.21745166229891        5.34236322474879     
   4.73170264996988       0.602689531560606        6.32408266207031     
   3.34421339532117       0.489491476805042        3.71449376885512     
   3.27315172237736        6.27479399889415        6.04083125414604     
   1.02993587303323       6.838442239082514E-002   5.61892014841238     
   7.14251877696732        4.00891511834106        3.54936223548951     
   7.06036122774181        2.28902025587283        6.09675934855766     
   4.86018069317376        3.99085048853524        5.58668062118302     
   2.77743382763188        4.52121796031381        3.99706890958523     
   2.55863134371277        2.37909085545814        5.75837544981286     
   1.09563976210239        4.48228678128663        6.20617822463888     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.906652051315     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.209819176763776       0.917927786387224      -0.175396806792223     
 -0.277265581025392        1.17043995264192       -2.15446935481317     
 -0.676707574359473       0.760223959186721      -3.135296703969710E-002
   1.21310974949571       2.906723487598934E-002  0.495382813105200     
  0.141392163607124      -0.933192214958330      -0.640252243593611     
 -0.842037635362522      -9.567589020037856E-002  0.924670244286779     
 -0.865237180850788      -0.236835100143869      -0.592146879503734     
 -9.742137036043795E-002  2.738183999273628E-002 -0.268710567158204     
 -0.112487750299653      -0.793984381907418       -1.86583985577253     
  0.766600596540076       0.372793870054526       0.980955328374404     
  0.103262555200149       -1.97396481119289      -0.719663292550785     
 -0.655380536681721       2.462961821214374E-003  7.675996579552899E-002
 -0.443393591729634       0.971307973882447       4.711063022974775E-002
   1.23602263003267        1.02751741082284      -0.108899834509808     
  5.314750970428049E-002  0.773846017480225      -0.751373980545310     
 -0.760440538863292      -0.729876950256714      -0.795135215909911     
 -7.769441170047663E-003   1.09320109629187      -0.161360348186500     
 -7.781884307291939E-003   1.24826792163240       0.362863456178970     
  0.289695344293049       -1.00275818804236       0.914141015128949     
 -0.720105967491486       0.105658720254487       7.078236793211021E-002
  0.211969738319519       7.979376125406692E-002 -0.261066620562605     
  0.363986213998565       -1.09133436567441       -1.18602553040162     
 -0.104582107249484      -0.723434286499388      -0.602110109260949     
 -0.261622181258487       0.182435649725759      -0.563186300139560     
 -2.405354788453908E-003  0.254617629519396       0.365979742139832     
 -5.488855432662827E-002 -0.151086413338139        1.03536519301751     
  0.145086848517466      -0.336258324334499      -0.428353021848003     
  0.303242602537269       -1.00687971896622        1.01589486786614     
 -0.559177903077856      -0.110657958385880        1.76549535860859     
  5.839964305844973E-002 -0.465045157865183       0.136611520488052     
   1.38799731188612       6.056592069069890E-002 -5.427054833453801E-002
  1.451326223754546E-002 -0.107628539333873      -0.202453542732551     
 -1.396914384866302E-003 -0.598330348174749       0.335938182948001     
 -0.896694468471506       0.402847651424488       4.637445804427046E-002
  0.241294253058729       8.378423284134399E-002  0.752987032608638     
  0.101003912265114       -1.13234529249596       0.604466011428403     
  9.821660474886472E-002  0.504401618531622       0.765279909205418     
  1.096376029155060E-002  0.401598429164015      -0.232737482662052     
  0.585620197118715       1.478195225966459E-003  0.612033922133166     
  0.209666325664287        1.01314383490978       0.521418572322507     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.0516162511265        39.3334610655400       -8.69922868557760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.5342750929088        3.50558702674138        4.47365995564629     
**************************************************
     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
--------------------------------------------------
  4.739607966634417E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80105516995319      -0.199683530586153      -0.111699150002864     
  2.896886014997248E-002   7.74551357532682      -3.613954123416953E-002
 -2.465723345377771E-002 -2.546274771459080E-002   8.26552062903349     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99592049853966        6.26196630632960        8.05958064306571     
   1.21171721585115        6.29368124749511        8.21117135674135     
   5.22494315229351        2.33646804154539        7.88691324399736     
   4.61536584063778        6.26682707901810        3.84267408816305     
   1.17578346906034        2.75444582295707        8.09663720439431     
  0.990055640789201        6.23501183510921        3.81414629305621     
   4.93546256307135        2.44653941861294        3.91975891629417     
   1.00301423197348        2.39742292167108        4.03559832110883     
   6.84728437560896       0.473071824776713        1.82004606833635     
   2.92302242447307       0.597226329381754        1.76393665680258     
   6.88445145827181        4.46146881574314        1.77785596484754     
   3.05720845473301        4.38312860767141        1.82674659393715     
   6.92518244385057       0.201087416185785        5.98633080383914     
   2.79849300833187       0.439940448099462        6.09018944346810     
   6.87377663990300        4.26056011028828        5.93830731601395     
   3.02060974443532        4.36081900847426        5.94941975391430     
   7.14552407421008        7.50184189656890      -9.201915779037247E-002
   6.42583643578371        6.32153801356685        2.13574985042061     
   4.92974997297582       0.800474604432358        1.21475971533367     
   2.50966777415029       0.656557809310949        8.13665163298626     
   3.28732811911061        6.26254245559602        1.60793011690082     
  0.854031025740679       0.448953243539646        2.51463291723755     
   6.74681867307247        4.67450991968469        8.14056128297400     
   7.21776087191760        2.29422181665991        1.29302995301686     
   4.94203199192783        3.92231062224536        1.88021671581773     
   3.31237840506323        4.20205712942656        7.80110908947047     
   2.51986133277757        2.60275120553396        2.04647598664969     
   1.08224204332682        4.82210461078974        1.55810911268483     
   6.58195868667499       0.986962854933618        3.51993895691171     
   6.57812674854087        6.20954337251290        5.32092845577168     
   4.78088090530839       0.602231151994341        6.33424793985803     
   3.35895022952300       0.498131674527404        3.65901513984557     
   3.29862914547215        6.30830322864116        6.05843407297744     
   1.02744098585094       0.111863530437444        5.62828886751913     
   7.09685626703211        3.97958955061161        3.53944950779798     
   7.02672782514667        2.27442622889849        6.08241740510291     
   4.89337656267578        4.01370457249962        5.58354935658117     
   2.78563022368604        4.50783396675305        3.96275438965219     
   2.54932846700075        2.40128408932179        5.80540532344722     
   1.12241795230113        4.50372391733027        6.19898118691027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.208443867123     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -9.383331378639391E-002  0.771845763494964      -0.115528220254356     
 -0.453098241974919        1.04994941316481       -1.88002467776455     
 -0.554399743305504       0.803745084156440       0.210799434679464     
   1.45676716500011       0.154920860836450       0.443215044208892     
 -6.633862040361620E-002 -0.855704193400317      -0.302676413062385     
  -1.04143562173148      -1.254258033629231E-002  0.869243038726211     
 -0.783159094337348      -0.241855359275269      -0.808741561866571     
 -0.346867250878622      -6.689159797890828E-002 -0.531549620946449     
 -0.208519892688843      -0.251729109010350       -1.40758924796734     
  0.534887221139504       0.611810752760853       0.572925433668226     
 -0.474973155666035       -1.67934181140006      -0.622729338579020     
 -3.704016577557370E-002 -0.803651050356272      -2.082699068232369E-002
 -0.717483346769602       0.956579676289543      -1.997690227957510E-002
   2.03795206802573       0.804784158957895      -0.101191483423982     
  0.246000892406672       0.802876474277076      -0.554306548247862     
 -0.304232732346542      -0.374454644627123      -0.562444285446910     
  0.269448306864760        1.00971043712252      -0.516338291999383     
  0.101760080707340       0.669640073243592       0.553036379698142     
  0.287808767186148      -0.791499315395868       0.726450297205446     
 -0.606137403256126       0.109955580048269       0.493897442255278     
  1.636517342021582E-002  0.422528254316448       2.842334210604361E-003
  0.873117085779367       -1.03318296408442      -0.899656884496228     
 -6.623926908441792E-002 -0.569021230444810      -0.777096987040153     
 -5.319730777805975E-002 -0.241171682835280      -0.754644681333912     
 -0.576666132857687       0.433912399713968       0.316944786077357     
 -0.260058447515311      -0.158942846473473       0.896448024788418     
  0.105789195658009      -0.457355130140751      -0.497413650762838     
  0.403369281962719      -0.472262483735005       0.954578480255845     
 -0.248421348912378      -0.376170958336563        1.37129013882628     
  0.186311929832128      -0.324150100078564       0.136705392129879     
  0.913172670943051      -1.263483487826328E-002 -0.217567142141186     
 -0.180669375221884      -0.277059264015516       0.168969896721356     
 -0.286863883313108      -0.864356838422575       7.657783184377924E-002
  -1.13956243226296       0.152860839682830      -0.215104075153239     
  0.675615583864391       0.197594398889476       0.962629521695299     
  0.440137823821968      -0.959226159859743       0.572836487479801     
 -0.372169298468893       0.498818571863782       0.721374188666813     
 -6.861433376372314E-002  0.569883382425268       5.584132844634468E-002
  0.570529453468998      -0.192721795520265       0.296584489703983     
 -0.205802042077828       0.995313479151284       0.425710110101134     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.5700244584676        36.1173773714932       -10.2914293079942     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   14.6939039349662        4.66826067937998        5.51499784265592     
**************************************************
     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
--------------------------------------------------
  4.739607966634417E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81862900965467      -0.211762833928280      -0.121240202693650     
  2.909610658327673E-002   7.75976003359652      -6.109560125445067E-002
 -2.452215010837604E-002 -2.532325140204172E-002   8.22023841275531     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02528155633578        6.24533665176004        7.93786943014954     
   1.21693107033124        6.29004464696711        8.09087214240996     
   5.18056041306798        2.35377956184667        7.85209578917070     
   4.61531053654879        6.24473017588207        3.80562769970443     
   1.16682918389079        2.71992772149034        8.03394404476238     
  0.990764001614420        6.25787116108137        3.81426894206521     
   4.96005051713147        2.48892950536447        3.90980531206395     
   1.03494591355275        2.38166826664397        4.01253473783690     
   6.76495635765557       0.383973424613294        1.77147262133966     
   2.98923941302448       0.564130964996219        1.75355590729911     
   6.95496162035287        4.34069970962733        1.70020521191316     
   3.01729993251344        4.43194322290547        1.80543380617883     
   6.90674401145322       0.240050090881791        5.94214955430529     
   2.79346162742016       0.532908014560902        6.15434606754402     
   6.89707112100599        4.23896170974550        5.77814299255029     
   3.03459037467521        4.34918430525960        5.91255262720330     
   7.13213503264439      -0.163433390958982       2.098342318490305E-002
   6.35110453852302        6.36901793902522        2.08797369626246     
   4.90528646267103       0.653039354784563        1.25903115709787     
   2.39017125105651       0.670725416067525        8.10110938073413     
   3.28505556268002        6.24770955635536        1.44665800593336     
  0.793763987405014       0.290561071787540        2.39769099610407     
   6.79990367602714        4.57228980930746        7.98465193956223     
   7.10300524712869        2.35135378536449        1.28306682480032     
   5.00273116598874        3.95963577173627        1.88616548236847     
   3.37259879601226        4.16194981690675        7.83168871691740     
   2.53340527419793        2.57724505638346        2.02348957884634     
   1.04171839436364        4.68985402473791        1.55706956682916     
   6.49300131348954       0.965905105372021        3.62010172627060     
   6.65257516938283        6.15817240823028        5.27471128153042     
   4.96373372525166       0.611155901032812        6.34525960057532     
   3.38941976694717       0.494580276761346        3.54320001613996     
   3.34373362548004        6.36031339402371        6.11273445108161     
  0.971425599515839       0.248921817382673        5.62424187197947     
   7.05525730505380        3.92021071686727        3.60079441515948     
   6.97864756029363        2.22046381654435        6.07789580034286     
   4.99058861939106        4.11754952513119        5.62962778493855     
   2.80871309503013        4.51799680126605        3.87840251073195     
   2.57507247352896        2.46186649995447        5.93719471845790     
   1.12263914037563        4.64723607347652        6.20492792242413     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.389669233067     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.299331605999428       0.100597960988931       7.879330000909121E-002
 -0.807358333626553       0.638534535265379      -0.801964752669761     
  3.231914577940086E-002  0.973699821569876       0.757669389076509     
   1.95548967897352       0.430504360632858       0.272026553526919     
 -0.797309348788897      -0.344992982799081       0.406707813140242     
  -1.44891554989239       0.166451237778956       0.622931473597914     
 -0.409732760395799      -0.222546817598297       -1.03902503410268     
 -0.895102275777005      -0.406749450556160       -1.01559732289130     
  0.400735844558679       0.868123951795762       0.625595056464204     
 -0.517621927118500       0.771068775686450      -0.364303562990073     
  -1.60024434063523      -0.886383602937428       0.184284337060902     
  0.768008722672752       -1.98844155199320      -0.382790102703654     
 -0.924702079649665       0.496649831597077      -0.516296872674753     
   2.03272849547195      -0.492604919308512      -0.496546213429357     
  0.786053609455496       0.473349795300143       0.176808061712804     
  0.173158055313298       0.740217627132724       0.551931689393178     
  0.371512307790359       0.144616411088633       -1.40444175047150     
  0.341361745501656      -0.625239969056882       0.496510035210231     
  0.170048201541132       0.222536080975776      -0.244764712366370     
  0.220535602795698      -5.693284994009461E-002  0.969124298358172     
 -0.373925286706541       0.855886480624101       0.447326228430136     
  0.870393007766094      -0.188435284649888       4.502085310116646E-002
 -0.142912349565736       9.501291572101338E-002 -0.183090314183471     
  0.365290091777430       -1.34346959682210      -0.600409541730170     
 -0.846562305734435       0.564060113326255       0.327143960518549     
 -0.731794430781097       3.114384200211473E-002  0.387210790080541     
  6.964184404728641E-002 -0.556310239450204      -0.259279267336692     
  0.594068354529459       0.756970285681130       0.439196363738296     
  0.746527036996845      -0.960752183893880      -0.155974366045868     
  0.265495635970706       0.731000223202666       0.254780060728234     
 -0.271342056226541      -0.528957523178213      -0.416273958861613     
 -0.377312640568166      -0.411797018900690        1.29501583901892     
 -0.733348011895352      -0.536231755762312      -0.423127475168516     
 -0.497364041347447      -0.107857121286772      -0.493442512253299     
   1.25006915719238       0.254973336477558       0.289071468143362     
   1.08678425903149       0.164813541826267       0.430049083260025     
  -1.19337468129160      -0.129044875937751       0.106026858749650     
 -0.148468355482739       0.510558177184110       0.540365354946368     
  0.346190732003730      -0.394783895816028      -0.788612527698422     
 -0.414544221372687       0.195040130319263      -0.141251929593778     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.2210898712725        27.8288358471485       -15.3871412333762     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.5229310271577        8.95522072727215        8.05355277336620     
**************************************************
     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
--------------------------------------------------
  4.739607966634417E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.82519971572853      -0.209992795761412      -0.127002558300899     
  2.913106296511106E-002   7.76612820329007      -6.487368552223068E-002
 -2.447158805633917E-002 -2.527103756477964E-002   8.20328915991447     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03598322147720        6.24428275208435        7.89747171370944     
   1.21663912869115        6.29378024161467        8.04725391926777     
   5.16326829569047        2.36889831063798        7.83857881841730     
   4.62143314681566        6.24184279026879        3.79513961721197     
   1.16090485730035        2.70789132046126        8.01347886081342     
  0.986603450963256        6.26998749375175        3.82203560567897     
   4.96675843289980        2.50686807028929        3.90318719976969     
   1.04367870922733        2.37529023004966        4.00103056990859     
   6.73890393666162       0.362401939756562        1.75256309599548     
   3.01132268424583       0.563337683711549        1.74906205919380     
   6.96746867208055        4.29443299232875        1.67222188358016     
   3.00971991948697        4.43579063797964        1.79603952630201     
   6.89285066972034       0.263102281152174        5.92144036191864     
   2.81199947028463       0.566974821802380        6.16913478871430     
   6.91222412435890        4.24229103575149        5.72058830858995     
   3.04033852195486        4.35300735481995        5.90248480262331     
   7.14521878877987      -0.117960234606969       1.638636466260032E-002
   6.33624451423711        6.36537361651629        2.08993577133937     
   4.90995351321407       0.607990656373298        1.27149263523534     
   2.34974122969643       0.680864810886643        8.11066382793324     
   3.27333234564290        6.26714198300873        1.41074916564873     
  0.799710114472154       0.230170620758357        2.35142144001017     
   6.81324883994775        4.53999681817528        7.92155863601501     
   7.06704807561389        2.35423526716279        1.26608548070417     
   5.00343584913050        3.99650114020450        1.89459206345310     
   3.37852418051133        4.14786280170086        7.85146039563746     
   2.54321670092920        2.55410533168490        2.00704988600182     
   1.03379028987373        4.66056142138536        1.57427119037852     
   6.47725199034222       0.937035165158335        3.65219964770808     
   6.68939990533322        6.15120139752624        5.27013207195061     
   5.02380737381814       0.610834197359493        6.33361727090286     
   3.39653131947758       0.484311783630165        3.53157080097046     
   3.33913407585339        6.36212369412578        6.13217140854745     
  0.937427612396644       0.296765105286877        5.60859347504574     
   7.07833202792116        3.91273107605099        3.63888287201004     
   6.98590272028404        2.21417133732909        6.08851229283828     
   5.00210970114926        4.15437093017757        5.65666574462901     
   2.81403489775231        4.54197848219113        3.86196039942031     
   2.59590074274114        2.47323766615191        5.97064221524046     
   1.10378640649947        4.70308066970573        6.20547573595271     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.339281986911     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.419512251029826      -0.137983615341366       0.197931764831097     
 -0.886457677212313       0.590635267850283      -0.345070318181439     
  0.214960866023834       0.966441335500070       0.766556335143384     
   1.96837653537336       0.502178127829544       0.199529832532354     
  -1.03387300285033      -0.115194085021634       0.510584763085171     
  -1.44493265558193       0.206240323622946       0.448767880816994     
 -0.213279788754480      -0.348026040816511       -1.01795313810759     
 -0.937953680586243      -0.490709037896223       -1.01522723818544     
  0.968003948568968       0.793309171382518        1.05751208282874     
 -0.965509508993275       0.614722417052511      -0.346551480564926     
  -1.66953743569557      -0.347477246278109       0.437081203887328     
  0.846003412470308       -1.75020394735772      -0.496169260631515     
 -0.550670746657420       0.327516395424464      -0.637094268367235     
   1.51888077644379       -1.04586477390578      -0.572926412511509     
  0.689865199425219       0.434326812996611       0.651715624810259     
 -8.252271686548010E-003  0.981139073288130       0.794354378353580     
  0.232194491825748      -0.189479254838366       -1.47279027983135     
  0.473589505058517      -0.661371308731711       0.276884749551948     
  6.073227141979969E-002  0.550291335007964      -0.520920987379224     
  0.576515760381019      -0.164164087012434       0.675096301284081     
 -0.389784817144102       0.650661143804195       0.515412637467234     
  0.588488668213804       0.105298610819770       0.305392946739365     
 -0.220467537554950       0.257879816720150       7.794554769378813E-002
  0.394841556321095       -1.52362249238902      -0.367714510078973     
 -0.641479276865993       0.353801324251688       0.413348824314826     
 -0.813732263329446       0.107529819873270       0.437416920485420     
  0.105093548357661      -0.511257991563596      -6.004572325318430E-002
  0.552159346775497       0.837429254816840       0.223976823156374     
  0.716045677023141      -0.750443122419192      -0.430617582854202     
  9.956896211056404E-002  0.834671986621732       0.241011601201028     
 -0.845578886661246      -0.593188773812469      -0.346541212603225     
 -0.370550966630646      -0.295882317345827        1.41391290773175     
 -0.734259458016308      -0.266021816624024      -0.497141103755945     
  8.983455969486553E-002 -9.501932944644383E-002 -0.438714154421436     
   1.14313113818437       5.433736192825987E-002 -6.070475453525609E-002
   1.07876190995850       0.582535973563926       0.302256554200074     
 -0.808197020306325      -0.392973509627891      -0.192396238456353     
 -0.140687950750461       0.335970489457626       0.398856615865363     
  0.302577147609947      -0.186470778920142       -1.11016965448960     
 -0.379761536017607      -0.214168076315870      -0.396956537957276     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.9296587396833        23.8987170829331       -12.7787459791413     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.4896397128466        10.1916748094841        8.57711060302642     
**************************************************
     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
--------------------------------------------------
  4.739607966634417E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83224713985655      -0.208004448295365      -0.133604446177532     
  2.916828304761797E-002   7.77245234387093      -6.946874046918172E-002
 -2.442592026383349E-002 -2.522387787505742E-002   8.18798054543709     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.04690558496785        6.24419875546154        7.85837218093061     
   1.21444899638439        6.29861274763071        8.00285819920289     
   5.14746153548383        2.38427706975651        7.82518394214320     
   4.63053093741263        6.24035520995668        3.78374069017043     
   1.15350242047768        2.69600916640562        7.99404063591098     
  0.980286087192979        6.28409391866692        3.83143378574827     
   4.97478839673978        2.52290958977708        3.89399071389160     
   1.05076954684920        2.36788136572601        3.98978021775467     
   6.71739121597710       0.342622262033774        1.73756437727495     
   3.03103148222580       0.565225617011160        1.74462858520108     
   6.97278866041468        4.24499627291173        1.64496498466081     
   3.00515343265609        4.43058438477534        1.78442095512340     
   6.87736138057404       0.286602405940060        5.89926116036209     
   2.83728591955094       0.594375669307233        6.18167390285014     
   6.93255497529964        4.24791351623687        5.66439641013913     
   3.04505281230890        4.36137117765233        5.89520174202181     
   7.16398879102108      -7.328735860489524E-002 -1.135738639364605E-002
   6.32804495577657        6.34552025276024        2.09423796625548     
   4.91783350289559       0.575831215184413        1.27704765063388     
   2.31955849865376       0.690819821595971        8.12535343338148     
   3.25638829279446        6.29455897435870        1.38154634587089     
  0.815730195806671       0.171703902786900        2.30877577016382     
   6.82419132420468        4.51196783296433        7.85871019783507     
   7.03728262504911        2.34303742366912        1.24494272103243     
   4.99962213916435        4.03627888517336        1.90850432909251     
   3.37607171066088        4.13472138958285        7.87177040418361     
   2.55147579029950        2.52398429582977        1.99188342521762     
   1.03087728974761        4.64535740697899        1.59596290600124     
   6.47459266763756       0.894307277319095        3.68208861169233     
   6.72230913327176        6.15709700141330        5.26831281685905     
   5.07037818946034       0.605787291242022        6.31471566420398     
   3.40184376269215       0.476177806113636        3.53724490928322     
   3.32002553159580        6.36069575118829        6.14782521294116     
  0.908470533315238       0.342482594146511        5.58860548348997     
   7.12268814673206        3.90622010619000        3.67779768408106     
   7.00740178369034        2.22256443255212        6.10234049415240     
   5.00383499322869        4.18122426269411        5.68229913823248     
   2.82109469885583        4.56964099561349        3.85300640170615     
   2.61885316715497        2.47770676776622        5.99005746100537     
   1.08810867025273        4.75534974240593        6.20360859440680     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.243509824009     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.496909024637259      -0.289576672690305       0.290101141437847     
 -0.917156608322892       0.684603882793556       0.138546157958011     
  0.415817568122435       0.885674527509789       0.612933297047245     
   1.91929578727787       0.633301615339160       0.131394120387469     
  -1.22301381360897       1.589335752910990E-002  0.526907432514411     
  -1.38100060958331       0.277312907857813       0.234710633603311     
 -2.106093424646302E-002 -0.596138841455819      -0.939719154807791     
 -0.897899862118976      -0.609168211516509      -0.931958774055635     
   1.65647752194318       0.504274065230569        1.14275798801004     
  -1.38954820965432       0.373878644540255      -0.141172450812265     
  -1.48964554548529       0.310626130237439       0.623969708013655     
  0.816308781565454       -1.30186876320930      -0.509190937669765     
  0.130298218900854       0.198060387898260      -0.719393131916213     
   1.03819734545644       -1.51201381261161      -0.621590998715325     
  0.489912938704449       0.474585847944992        1.27783433534545     
 -0.210661855102920        1.06706087835820       0.926960214233798     
 -6.691180691911819E-003 -0.425449086865182       -1.16135522118429     
  0.617432704573673      -0.462491797782672      -1.824388235669371E-002
 -5.356292411853713E-002  0.754050595279679      -0.687927439196757     
  0.869075117005862      -0.237497817808848       0.249342104071381     
 -0.291943676861075       0.300837777065681       0.546225579971273     
  0.246225443985676       0.349423561267996       0.505324443952714     
 -0.307454919549339       0.359935233950404       0.390496500808426     
  0.390140641815426       -1.55361799254604      -8.754935758593808E-002
 -0.477258926277698       4.700767428120792E-002  0.463584142673340     
 -0.844683221572702       0.185637721622117       0.356484714703771     
  0.172954666245848      -0.341954255545387       0.115567948023668     
  0.443119530554255       0.716989641757690       1.739806424324632E-002
  0.520070558547414      -0.361703863703325      -0.696664704778295     
 -0.105237550113344       0.727531112031806       0.181116932185274     
  -1.51155134990387      -0.498343775517182      -0.174793169920408     
 -0.322791943560020      -0.168014763782078        1.32409145930525     
 -0.610071285676794      -5.552388249780835E-002 -0.498003086290248     
  0.562908570334679      -0.112094832672129      -0.368564416376366     
  0.882685382483158      -0.173064613129274      -0.561199602144982     
  0.921097376522727       0.767666002154988       0.139271470837666     
 -0.665125133278553      -0.555955809397212      -0.454664662192123     
 -0.114000857833447       0.105260870204454       0.300894385039287     
  0.286542825503727       0.175418470266396       -1.30599126890395     
 -1.883935931120597E-002 -0.643025205311601      -0.641106279444728     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   14.7764804601832        19.5772240227932       -13.3030967420964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.0421291699340        11.7046738357052        9.80749624787223     
**************************************************
     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
--------------------------------------------------
  4.837156251407040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89925541710726      -5.381665387476232E-002  0.163066135752773     
  3.001045952153042E-002   8.05270835856535      -1.453559036469033E-003
 -2.394789386213186E-002 -2.473023508118485E-002   8.02773803179084     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.93598391928639        6.54275668182933       0.111772271047419     
   1.18314939216168        6.68370905477408        8.01956808472056     
   5.12965172689519        2.56134999687659        8.09585353818595     
   4.74638285931305        6.34968502492628        4.16682801274236     
   1.30748614520042        2.64730949631439       8.939230647678437E-002
  0.850276439553983        6.61856672515471        3.99137343082998     
   4.69613130814833        2.21004723072498        4.07243764169008     
  0.931308404163145        2.39807026385924        3.98341140060264     
   6.93051940133356       0.516371867008332        2.19131567301955     
   2.92632183562624       0.497450344302076        2.01094708173935     
   6.90811813884440        4.53364680165333        2.05124069672863     
   3.00782853020698        4.54653364262236        1.91853024999568     
   6.93807740209323       0.484919275351265        6.14570067279981     
   2.85592804609978       0.525198932010420        6.07151281857048     
   6.97239959341860        4.34026741972163        6.08344684191983     
   2.98648939768726        4.49768103467724        6.07166910637763     
   6.82962667245791        7.96205734452743        7.88793421254625     
   6.99366915948294        6.47875817431610        2.35568764350092     
   4.96404368556674       0.795152862112722        2.07562174387854     
   2.80897829183043       0.856464650321126        7.91667298858771     
   3.15686702193456        6.64467158385646        1.72989611038435     
   1.01097742613665       0.341753406705297        2.04488365417732     
   6.43364093089850        4.72378801728710        7.93792298039873     
   7.27432878968198        2.51809916309630        1.79245858689582     
   4.83683997153201        4.49729385952607        2.45855530256235     
   3.31069695419863        4.22159658373231        8.05531356565318     
   2.70992810011996        2.39895195251350        2.18356708926121     
   1.21719259646861        4.77433591987484        1.50117447632035     
   6.75877448107120       0.924110338423406        4.29892154137394     
   6.94447114265660        6.67684502160910        5.56953648701692     
   5.10507743815584       0.679184099501998        6.43624601077949     
   3.04265536741790       0.194516677008621        4.20785014351492     
   3.12535748469674        6.54796992667463        6.42224446576759     
  0.986113546589020       0.348528176482923        6.03473347138009     
   7.40198923216306        4.16645461188582        4.15298350857904     
   7.09691063696137        2.37413732421801        6.75956502273456     
   4.81556109284214        4.25270665013751        5.68254174807492     
   2.62000517882901        4.97069256786752        4.08506369475898     
   2.61711013676187        2.47844188548820        5.65153428497883     
   1.16953326445036        4.79362500613926        6.57128443699160     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.385034915809     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.909535422927104       0.683583014530628      -0.472909417607909     
  -1.18294371112255      -0.229887482420959       6.049889834475652E-002
  0.445417109686648      -0.817041446458195       0.152860788613464     
  0.285849617024292      -0.392913767090769      -0.242711088580052     
  -1.44737708852321       0.590978349812971      -0.498083525942853     
  0.295228768671491      -0.773568051209635      -0.312392787047264     
  0.398584105404582       0.831676993612574       0.159931315358001     
 -0.336421716088388       0.420940164435087      -0.503562015337306     
  4.712892561690165E-002 -0.262887109242201      -0.859835061974085     
  0.734091689641608      -1.889988461608537E-002 -8.116297016740374E-002
  0.859855516750885      -0.205073233903868       0.266850018182724     
 -0.307281464885114       0.474825924898932        1.57532592324977     
 -0.325305541203956      -0.362925012951501        1.09716536864355     
   1.30289525855735      -0.338026722842228       0.350058721525660     
  0.101656595052389       0.774457998095521       0.361757812378295     
  -1.12426122300269       0.464282512775676      -0.306610611865065     
   1.24067290124038      -0.393577370485090        1.63705857141740     
 -0.860921030120062       0.382508653213042       0.346666685522263     
 -0.261435598785474      -0.152604742804599      -0.171136703539718     
  0.391921712361325      -0.268537347953560       0.303990828453036     
  0.391535293263093       3.909746110570768E-002 -5.183678622570778E-002
 -0.453584608138672      -1.176810243578539E-002  0.486651060882239     
 -2.728581963281142E-002 -0.111711975640148       0.230215528534637     
 -0.621780994706404       4.310928252300825E-002  1.697293740354711E-002
  0.803444443770946      -0.512499043116306      -3.370508101838962E-002
  0.797807913140833      -0.449054587940251      -0.692315140865368     
  0.242197423776484       0.910755339265970       0.939797386019238     
  -1.21182829554533      -0.282632996023752       0.292791633692768     
  0.381304128990651       0.548987135611398      -0.621318554008545     
  -1.10232463582125      -0.733980530811547      -6.428848002254006E-002
  -2.40186719815631       0.463060362051998       -1.31727390557457     
  0.519205348530695      -5.286753484579561E-002 -0.324112558599611     
  0.845099927273073       0.453711057831612      -0.142339547652571     
 -0.778667617041127      -0.150367059393173      -0.785779069626204     
 -0.107154694235210       0.125359003539382       0.831708812614706     
  0.530103304394436       6.586732815837336E-002 -0.888720718290339     
  0.592756021634113      -2.334273716060329E-004 -0.454801146334761     
  0.295209710937002      -0.222161517382542       7.329368080196770E-002
  0.749808019222276       0.186475986932881       0.218137540667174     
 -0.587488798000304      -0.713306935993630      -0.657861065184677     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -5.766291076720804E-002  -44.9357517513167       -22.2372962785089     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.90524481548464        2.07231090085849       -7.07071915390792     
**************************************************
     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
--------------------------------------------------
  4.837156251407040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90911307413019      -5.513123189617196E-002  0.166889558459704     
  3.000109874850929E-002   8.05405056203773       3.379461285669134E-003
 -2.394681730534562E-002 -2.472912335493488E-002   8.02737715179509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.92628445895266        6.53767512361811       0.115518450751138     
   1.18996503885415        6.67684947313477        8.01545369279126     
   5.11892285406963        2.55777907195990        8.10313122587579     
   4.74253498380564        6.35888866697526        4.16770105363598     
   1.31184101439414        2.64836842342820       8.316674524960739E-002
  0.875711537272284        6.61173192602205        4.00740943876241     
   4.69517515104191        2.21327529279130        4.07028861470283     
  0.932892162232994        2.40797328019036        4.00273197122080     
   6.90918520054672       0.505111380441948        2.21671126404931     
   2.92500539012993       0.499984226406568        2.01623481960084     
   6.92172427646774        4.54136957309817        2.04702944255960     
   2.99218552838079        4.52612719975854        1.92826042330978     
   6.97517650425159       0.485167764482139        6.15053073981582     
   2.84131791191202       0.570375081487698        6.05763011973608     
   6.97963965320733        4.32261602409363        6.07121806166233     
   3.00690724496052        4.49959584911444        6.08697116563696     
   6.84053424924601        7.97627578306862        7.86139083187899     
   7.02450300879205        6.47568960481045        2.31090775216567     
   4.97900060649543       0.763498507937191        2.08301990750756     
   2.83322777167047       0.836020340486940        7.93677579740227     
   3.14721308791417        6.60110593871929        1.76471923442410     
   1.01345130736731       0.309749657758751        2.00356226119074     
   6.41492422473604        4.72669144019205        7.93900650634722     
   7.30618516169934        2.52772952869458        1.79002105545280     
   4.83202796966536        4.46557675222037        2.49720124169602     
   3.28495843326366        4.24622367171316        8.05885178231811     
   2.68847941612202        2.40958478668374        2.22342772428278     
   1.17587449396177        4.72574969732833        1.50283922819116     
   6.77019551971919       0.905159643860414        4.32455397281327     
   6.99771220783410        6.67486101672196        5.55791690762366     
   5.07673420496385       0.698134262682413        6.46058574215176     
   3.06160064251409       0.195400495369260        4.22713303660318     
   3.17322364833427        6.56043304121495        6.36232902805575     
  0.993562508429779       0.360169017823033        6.02094618633080     
   7.43285245327097        4.15509564509816        4.16853264627523     
   7.08937066967880        2.36998735485053        6.74391640685899     
   4.81876955522345        4.23121105332897        5.71905015378995     
   2.61734209600515        4.92468683014823        4.09536971580026     
   2.66069891338909        2.48162099718580        5.65828170143579     
   1.11783596017534        4.82563727902465        6.55616636245013     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.103781237522     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.944273637524736       0.881130168743559      -0.503609996392039     
  -1.20946117320745      -0.177457232512891       0.175531487011137     
  0.624407416221105      -0.848760604806954      -2.205103596962017E-002
  0.236774550236861      -0.433755435633707      -0.127517953037772     
  -1.60139757960101       0.418916637740249      -0.301743785912390     
  0.290041700794767      -0.791034685874962      -0.473569096206052     
  0.520452248833292       0.856580498290612       0.271965648624992     
 -0.342556079084233       0.343633447674002      -0.673904190209497     
  0.707058978508306      -0.228729478955205      -0.908230459639874     
  0.538466549398112      -0.310152231113875      -0.125133974143509     
  0.854349689059918      -0.368887990977269       0.216878626099723     
 -0.379589164216372       0.528441433198230        1.75934183732900     
  -1.26361967671548      -0.290408666054894       0.917403158950263     
   1.97585172591078      -0.848843776329946       0.849544307156117     
  3.590738572245214E-002  0.964220192653431       0.718513952390583     
  -1.58424384623745       0.634650332203409      -0.507185209513602     
   1.20893341108987      -0.649034602677221        2.07599284836426     
 -0.937347978171595       0.232196333786006       0.486602875703873     
 -0.595541549293370      -3.956173711289887E-002 -0.129922686910758     
  0.152234904509334      -0.106552429295442       5.762995207283052E-002
  0.456253637351688       0.230130111845621      -7.875278041200041E-002
 -0.465673478027151       0.158865991568244       0.651507900420829     
 -6.676363806922521E-003 -0.208405250967630       9.141753969839082E-002
 -0.809549622334289      -4.953317166511342E-002  7.672808442682640E-002
  0.865451012194515      -0.469981730505304      -0.171362482828436     
  0.830844722952993      -0.511476917188683      -0.696551290027946     
  0.389724208730852       0.840786075384754       0.721506030881473     
 -0.827236610471117      -5.979748112231754E-002  0.277278143514242     
  0.309644853824168       0.726210577975402       -1.11108944529111     
  -1.32737266644487      -0.717831668467901       1.942834907782480E-002
  -1.75075653084574       0.383664279899776       -1.44818227617400     
  0.423370021854670       3.377559967601824E-002 -0.666788039793963     
  0.565337034589399       0.241291784869251       0.118136498429660     
 -0.687989784089028      -8.486355752449933E-002 -0.686491419505284     
 -0.293009275724974       0.216994322903635       0.776832618814053     
  0.693863217719147       0.168777526612285      -0.747350587540439     
  0.761290335486243       4.253335944867559E-002 -0.588420319731881     
  0.313985033813367      -0.133703093464584       0.119137727626298     
  0.425117578331904       0.285471252080102       0.262777830657584     
  1.233204257972172E-002 -0.886358040761376      -0.688805247892322     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.58927807278118       -46.7056799801735       -21.1459567384104     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.57458527015265        1.13179287369091       -7.32909146517602     
**************************************************
     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
--------------------------------------------------
  4.837156251407040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18120130712939      -1.669927816691850E-002 -0.132562289177495     
  2.930365022874954E-002   7.87829844702282       1.770071947616022E-002
 -2.395462976241110E-002 -2.473719103306553E-002   8.02999601924178     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.03029832146515        6.38815063615563      -5.223112226829831E-002
  0.995877546584924        6.36655991678208        8.00214386371671     
   4.85123935479506        2.40946248742178        7.83153696506241     
   4.90436990950610        6.15407971800371        4.15724377463989     
  0.863818999501156        2.42210982639426       2.946707820414726E-003
  0.952361346708869        6.11604440381252        4.12153681774849     
   4.86968408990181        2.13357882822082        3.98307330076944     
   1.02717271555449        2.12603717547035        3.92986750711670     
   7.10526730858424       0.204000316925919        1.80163944162438     
   3.04477290425665       0.445890813634083        1.93529899019942     
   7.26507334137583        4.16308262106515        1.81765723383950     
   2.95029005792852        4.37521732808103        2.01982963646066     
   7.22544488198477       0.346001324349306        5.72008735964290     
   3.02400949325194       0.358925363927571        6.05677642507509     
   7.13516887855728        4.27026864278704        6.02207376878893     
   3.13156578632119        4.34194987628878        5.99686258686728     
   7.53543597018277       0.248933122475068      -9.363865232097704E-002
   6.63081148448306        6.22226354974390        1.98273368411110     
   5.04822863979370       0.618489320954304        1.57795204821242     
   2.65032310546739       0.697974129584151        7.91594109354212     
   3.53300854536247        6.30033648642900        1.95047849785177     
   1.23316165580563       2.546058848284684E-002   2.41375729502914     
   6.59064756045800        4.25197430829240      -6.010903462107541E-002
   7.65001794673694        2.03446531905369        1.67831229059848     
   5.46652892035670        3.78502599827087        2.29125984705330     
   3.47802589043165        4.14597660791629        7.83482911851908     
   2.84424333210251        2.33797426959959        2.23767561938821     
   1.01496629573680        4.50280466653213        1.58301032687509     
   6.73418936665247       0.498596734285950        3.72589787426969     
   6.91991576177910        6.15108134252973        5.59916854207432     
   5.15166125239801       0.592147380446932        6.19830202184518     
   3.47003409514881       0.116988310747656        4.19482314858948     
   3.34125523817248        6.32686259455346        6.22050041146587     
   1.05087217418629       2.717862502440197E-003   5.66557586219231     
   7.82900307062041        4.22656162376993        3.60736693478321     
   7.73242783225036        2.30223511996971        5.99927856631888     
   5.17398468065147        3.90384058368292        5.58726054531877     
   2.65846345678239        4.53325441329247        4.06549384474095     
   3.02522465964056        2.27202267538302        5.91059018475839     
  0.996041269277816        4.66024338940256        6.57079171785087     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.440166855195     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.962066169589903      -0.134873894500842        1.47447165048160     
  0.334534213694580       0.680143341831473       0.645283888552426     
   1.40104720405058      -0.938673136752711        1.07165433374713     
   1.18106137990413       1.683275254170311E-002  -1.64731509625730     
  0.841357611650783      -0.147646495066318      -9.433477210629730E-002
 -0.439644575965079       0.244230362594681      -0.807740555427757     
  0.878076513238705       1.999046532982350E-002 -0.886756603937843     
 -0.703053858307347       0.290842826033215      -0.253372908465922     
 -0.548521519846341       0.737926110207219       0.773920949099759     
   1.03497731883464       -1.48670174369978       0.123528231420020     
  -1.90793987786100       0.338132656313245       0.695788089520472     
   1.00751406831664      -0.287866763290339      -0.245184834592197     
 -0.907984027224849      -0.151304275150946       0.947512463955427     
  0.455614067103693       0.325372931339707      -0.599837018506585     
  0.525468297569066      -0.294636080770152       -1.01256198341057     
  -1.01530429354626      -0.765706617189518      -0.176588873890801     
  6.415943948638567E-002  -1.14271273509660      -0.226570687008921     
  0.881673257300041       3.063359490221996E-002 -0.362469268786193     
 -0.950104655612426       0.218217197075059      -0.577847781848681     
 -6.471506439238142E-002 -0.938706349396877      -0.262754316598382     
 -0.349195914447656      -0.220133413944299      -0.781977239430957     
 -0.570621312399811      -8.223083075135480E-002  1.163249280675237E-002
  0.732192992628899       0.265856025117260       0.457276967487617     
  0.374633473222379        1.65357070416456       0.620991403555446     
 -0.800611225231625      -5.936026252977167E-002  0.313826373770512     
 -0.735447192349071        1.15814018813173        1.24564272805580     
 -0.174353246986869       0.381164809050128       0.366419309056023     
 -0.548155452183060       0.383296385301282      -0.895971521064333     
  0.469839788382861      -2.401465827256586E-002  0.367080536863697     
 -0.113306416095529      -0.445369635327762       0.541371544483627     
  0.125747759527041      -0.412115790732986       0.254333592430126     
 -0.564234481194484       0.567233550393251      -9.152054270952110E-002
  3.175545975638113E-002 -0.303302887270608       0.293728230554138     
 -0.110638372262735       0.625229669602511       0.274749154833149     
 -6.869039140855250E-002  -1.06008819919089       0.687723750724182     
 -0.718189738135271       0.990237499313725      -0.746198423747351     
  0.559654482258202       0.628510972990009      -0.121717639722718     
  0.953951355743584      -0.391216172519833       0.501094266970334     
 -0.763892487689417       0.408103193810541      -0.966830454901389     
 -0.765515755325200      -0.602616395695260      -0.922178812793257     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.5595780441169       -34.4129235163219       -22.9500627016509     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.52021300368821        5.07157176587498        13.6130945475937     
**************************************************
     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
--------------------------------------------------
  4.837156251407040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17078170800032      -5.316407098078001E-003 -0.137872762555599     
  2.930003344660086E-002   7.88269246428494       2.442753708528353E-002
 -2.397953375579192E-002 -2.476290860197779E-002   8.03834425796330     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.02047998428512        6.39215869060311      -4.661835938659131E-002
   1.00917640318481        6.36796658857449        8.00744145493262     
   4.83663119765951        2.41124488976667        7.84193011682776     
   4.89087557283543        6.16009259264009        4.16735231400382     
  0.864331471540607        2.42681377704526       6.017642097883165E-003
  0.944672684274403        6.12829301988854        4.13316364508780     
   4.85115392802985        2.13196008366672        4.00178583175394     
   1.02303697581678        2.13461343111586        3.93305699833887     
   7.12161541805708       0.242474785212570        1.79403948622039     
   3.03930470611287       0.442218777576463        1.92971957626080     
   7.24538149953545        4.16850310447020        1.81943447867220     
   2.93419005741252        4.37669805323225        2.02582612084793     
   7.20994161167266       0.350861870055446        5.71031478555000     
   3.02839529312216       0.381425563864553        6.05990922179595     
   7.11927817964729        4.25783810166943        6.02774765219558     
   3.14665304158604        4.32732567214447        6.01613715456056     
   7.48069785105122       0.185640569576341        7.89878819821597     
   6.67328427950892        6.28756228206370        1.97965724239794     
   5.08334566994117       0.636493408691774        1.59548122893292     
   2.67267367053735       0.692557279651526        7.88680512413114     
   3.51495871292419        6.29908769427994        1.98771366322997     
   1.16889988778872       2.517235541937527E-002   2.38184410669040     
   6.58939501169780        4.28517908959864      -7.026360655010631E-002
   7.63286853212272        2.07937897986345        1.64533492513433     
   5.47191932916118        3.82687046266231        2.28314079762139     
   3.41777839544976        4.14443129733736        7.81833142697075     
   2.82163823267658        2.31891184040087        2.24247467272038     
  0.996144804229630        4.52022718433548        1.56041375639704     
   6.71101195830329       0.525243229465620        3.75411649484545     
   6.89712935700797        6.16969897930176        5.63184777454799     
   5.11930395455284       0.585179211596772        6.19126982687906     
   3.49212206443256       0.110818213892860        4.23627432779194     
   3.36041896626048        6.32649954654834        6.14903686550699     
   1.07841379226936       4.597719265177104E-002   5.66208662109777     
   7.86990810567600        4.17404161078246        3.59288154518814     
   7.71010840193273        2.29713833582066        6.04764936305405     
   5.16310199089255        3.89890958380257        5.61302692644871     
   2.66944682735559        4.52127151998701        4.08928975405246     
   3.03021908946061        2.28300726149688        5.90565643143403     
  0.981863890511216        4.68348975311559        6.54368119035230     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.446475139797     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.11087709100672      -5.226776932458618E-002   1.31881851717580     
  0.106463212591502       0.536520692997878       0.604302101454491     
   1.49559696588909      -0.839086777789363        1.00802231216903     
   1.21283131658865      -7.109532124095974E-002  -1.59151553527695     
  0.955270184486459      -5.884397832168584E-002 -0.153557942178750     
 -0.321019666573497      -6.229595620057525E-002 -0.678310610569925     
  0.891652999805216       0.105124838418637      -0.981642830806870     
 -0.652479986924822       0.325141999388709      -0.117150416819827     
 -0.682840252494651       0.473735169197158       0.623369052261512     
  0.821366016329734       -1.54091090408819       0.194800213761312     
  -1.38924405875198       0.439604998004974       0.371405554369736     
  0.834061828559360      -0.325074675829936      -0.117994558160901     
 -0.853801054773889      -0.161736979944786        1.10683819470477     
  0.581973141418122      -0.206602072851202      -0.855300422639566     
  0.638195354865075       5.600651226908988E-002 -0.925546897662184     
  -1.33042698528256      -0.384250600952565      -0.950190497593053     
  8.973132211902396E-002 -0.816085370739950       0.141131154556878     
  0.704574876916651      -0.132865394531621      -0.237053424292540     
 -0.992264428580897       0.180195501411582      -0.658925805013019     
 -7.116547035504055E-002 -0.884722940412484       0.322193781682860     
 -0.247630784881249       0.154488399833384      -0.976216450566773     
 -0.319194636282608      -4.994078070044895E-002  1.285540345494746E-002
  0.467250399861446       0.209158069966680       0.579224452151194     
  0.229477551445622        1.19957092163021       0.624643916760369     
  -1.06515271287128      -0.155065087418077       0.440335081833192     
 -0.361032598298905       0.987955035072915        1.78444470132312     
 -5.268467401543951E-002  0.368543302795263       0.290029874372177     
 -0.385566502519139       0.318321479705345      -0.881613956758844     
  0.676920553614993       5.373393303150195E-002  0.156768066097502     
 -6.598755298240506E-002 -0.653845687505002       0.291711749094832     
  3.500534776656465E-002 -0.185812888760861       0.572380436058388     
 -0.812544402884460       0.870794756734004      -0.776581498692924     
  1.978206482508351E-003 -0.392135373532131       0.906134127578692     
 -8.396054534142106E-002  0.384627895993520       0.131294283512873     
 -0.221306888177422      -0.722910222179312       0.876622572295565     
 -0.822949566835778        1.13349290664330      -0.929900608821459     
  0.599906405220955       0.529308481244209      -0.156466923320233     
  0.780014349850374      -0.326758482557807       0.397950144146509     
 -0.778026153323848       0.384315469470849      -0.915618591164703     
 -0.705201546838353      -0.689517819798778      -0.855253792493545     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.8063260756006       -33.9404518760847       -18.0847293647161     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.32946984021143        3.21697086474025        10.3957831062642     
**************************************************
     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
--------------------------------------------------
  4.837156251407040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15809491302487       5.393557495594453E-003 -0.141631318491001     
  2.929143060832949E-002   7.88652933313160       3.213360392425418E-002
 -2.400621925529679E-002 -2.479046587611226E-002   8.04728968759082     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.01110140947542        6.39694276657313      -3.758082977668525E-002
   1.02316861679535        6.36929295533134        8.01530884367675     
   4.82337257412246        2.41176448167275        7.85572186714552     
   4.87681164441469        6.16656918859333        4.17692755388749     
  0.866695447793003        2.43089829898499       9.050287461239599E-003
  0.935639606099383        6.14005430060826        4.14602401113197     
   4.83157493636396        2.12926780730695        4.02032948555493     
   1.01843526281059        2.14480276166988        3.93630807124300     
   7.13377821903632       0.283074153104369        1.79318295883000     
   3.03683265416814       0.431831493560448        1.92644995556937     
   7.21771044221912        4.17776406116120        1.82445157652018     
   2.92144663465229        4.37894528120360        2.03231661733839     
   7.18939073690627       0.353002751382553        5.70851310454147     
   3.03434176201002       0.401968140027352        6.05973519841697     
   7.10511704674784        4.24452233476487        6.03337783409311     
   3.15620166613805        4.31289150376256        6.03367649262248     
   7.44971699089361       0.137914901363992        7.86001110662865     
   6.72544536447027        6.34767456545267        1.97297915997826     
   5.10129643237526       0.653444409501862        1.60487203799121     
   2.69129657396314       0.677376599985868        7.86894820817789     
   3.48764855038115        6.29599351377406        2.01282363361775     
   1.10037939552240       2.147148109862578E-002   2.35138357015244     
   6.59166113202235        4.31961666449985      -6.945234304340533E-002
   7.61438222457228        2.13693079891725        1.62676974259128     
   5.46759304014959        3.86536169343458        2.28062866127306     
   3.35474988003695        4.15528471152060        7.83426877100028     
   2.79763322490882        2.30376970906535        2.24877255968817     
  0.963886088755966        4.54263110461944        1.52303051229260     
   6.69612097937274       0.551935255798969        3.78809351932801     
   6.87284618278092        6.19116488831273        5.67293323630831     
   5.08547460825771       0.579216537468227        6.19396340653933     
   3.50106087034011       0.119002349821018        4.26226537197467     
   3.38064800543905        6.31706023668436        6.09102980119959     
   1.10634168388556       8.903805380460565E-002   5.65643587051376     
   7.90774847701393        4.10804821068770        3.59735331686573     
   7.67467915539098        2.30129240183606        6.08173047030129     
   5.16015609689004        3.89887770914300        5.63631928182772     
   2.68829110366298        4.50066671809579        4.11891263332387     
   3.01805091189551        2.30045729416800        5.88858380836833     
  0.958108522637789        4.69661000456093        6.50521297827906     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.531734440803     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.28022648824059      -3.799578970488236E-003   1.13843197426961     
 -0.112931941757986       0.348486022521349       0.512214605397344     
   1.45996723147199      -0.623393720737797       0.960822056673058     
   1.24192579378312      -0.150802547442677       -1.52976987468626     
  0.998066743295085       4.260068908227820E-002 -0.228440506555852     
 -0.215620014051360      -0.351105409981281      -0.578033108147758     
  0.905545570878836       0.278426152571380       -1.05899799522239     
 -0.518243251663597       0.230760748453843       4.053615827088158E-002
 -0.708298913779535       0.187946383731776       0.377931450772392     
  0.564287115823059       -1.43082464720401       0.254149004928505     
 -0.722675144552542       0.525886450881646       0.164743037008706     
  0.584223025495286      -0.420342997453070      -5.452269882319732E-002
 -0.737124460792383      -0.130792631126160        1.28886690796840     
  0.569243286079885      -0.610549159762013       -1.01707961508969     
  0.701215380267490       0.379568993686455      -0.824923257949824     
  -1.51933416253596      -5.613257888435282E-002  -1.34614449775209     
  9.311285631110701E-002 -0.364839978328655       0.339086106223099     
  0.426893393100072      -0.323110731351565      -2.189108955749483E-002
 -0.980670323045427       0.155817388881482      -0.677611130844323     
 -9.183087197259242E-002 -0.755196044709100       0.773484683601745     
 -0.134256472120649       0.466359536647908       -1.02190648760475     
 -9.611734481289285E-003 -8.918972306016983E-003  2.097305199954680E-002
  0.163792084731839       0.125409546481461       0.613456045316860     
  7.450470016454581E-002  0.614310899607114       0.510215935108595     
  -1.32269288164882      -0.199687087055062       0.563176012657742     
 -9.280996026882987E-003  0.700206863439660        1.96328641305576     
  7.455330178371411E-002  0.355045682659497       0.154905031549181     
 -0.113272995344742       0.193125461105149      -0.685251568739578     
  0.760251229166597       8.480255023274957E-002  8.278988072336936E-002
 -5.535221321709354E-002 -0.696289178184518      -3.449121473418802E-002
 -6.034792513603265E-002  4.133554904926479E-002  0.810238319899365     
 -0.896180113220061       0.983057330596563       -1.34949301635463     
 -0.103319124058570      -0.394025415673054        1.38978406514835     
 -0.106356956681799       0.114280399248237       2.721657940628568E-002
 -0.485069308501835      -0.119486295470748       0.783781021124925     
 -0.877055559472522       0.989960727208632      -0.944407012616040     
  0.662162533375166       0.402457419906391      -0.136966951708131     
  0.600236336620478      -0.163851082749308       7.765011736160306E-002
 -0.685902057534056       0.255384941594000      -0.678325597285123     
 -0.673040536784925      -0.681804001065423      -0.679963751650300     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.5197682170264       -35.4896560729599       -16.8322694959380     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3884723628595        1.11563222884435        6.57230759805555     
**************************************************
     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
--------------------------------------------------
  4.953784462958241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14419237786841       1.455202494799355E-002 -0.145790185415370     
  2.927799061352056E-002   7.88957483535572       4.047512361864928E-002
 -2.402792649772010E-002 -2.481288226107981E-002   8.05456632145992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.00346331004551        6.39913000724001      -2.751650801812985E-002
   1.03651639571493        6.37030124868386        8.02199696730017     
   4.81291083972640        2.40975860185409        7.87014579242447     
   4.86370262796715        6.17234530642746        4.18174751894423     
  0.870960147462132        2.43437686788656       1.118759335100355E-002
  0.926440928515321        6.15012234801403        4.15793979594182     
   4.81402605303784        2.12588487507462        4.03708893751710     
   1.01271817882088        2.15545453462622        3.93911220113300     
   7.14180473786252       0.322657349001100        1.79425455624306     
   3.03532688271078       0.414794750873588        1.92197056336064     
   7.18484772183431        4.18911040380888        1.83117316548779     
   2.91098558454948        4.37901746106526        2.03963437918985     
   7.16714114992283       0.350784857968717        5.71068736482938     
   3.04233505407798       0.416853853716553        6.05536472326195     
   7.09111481807216        4.23049020715502        6.03466395998026     
   3.16008816862637        4.29725237493501        6.04673946525172     
   7.41753571837716       8.412361306892412E-002   7.81929198342648     
   6.78912824046952        6.39853747461618        1.96345412261139     
   5.10444843819733       0.669417125819976        1.60374989559799     
   2.71159357454793       0.653264150600394        7.86632444613255     
   3.45477408422808        6.29595871225283        2.02349042973240     
   1.03056650283425       1.811236082080353E-002   2.32215060878252     
   6.59853241959296        4.35200493403891      -6.316222379648033E-002
   7.59634245494073        2.19857235580146        1.61857036581380     
   5.44886650954980        3.89755522133783        2.28685609857169     
   3.29247899239126        4.17281880616520        7.88163043720112     
   2.77183237152807        2.29746456212800        2.25521447633257     
  0.929113193241374        4.57239287847805        1.47325409119304     
   6.69028129951910       0.580182394462836        3.82517948285881     
   6.84615100516298        6.20985125434867        5.71008472724670     
   5.04866459168191       0.574773541833026        6.20714678760494     
   3.49458922498934       0.140637200822766        4.26426698001056     
   3.40191501306170        6.29580443985805        6.05250940445926     
   1.12961229693919       0.135544490282818        5.64885998298161     
   7.93565320715986        4.04055490802587        3.61683822852398     
   7.62488949350584        2.31477374496868        6.09682380342525     
   5.17087217464441        3.90590567102253        5.65932484633586     
   2.71211898006079        4.47400717699625        4.14386796753004     
   2.99813558769068        2.32649483066113        5.85843475635696     
  0.924413956074468        4.69935793736791        6.45732950498585     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.668563257874     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.45075541720164       1.894355570604968E-002  0.937869692200544     
 -0.323696323098688       0.155083761102571       0.393983181576277     
   1.35228630132164      -0.360834869072942       0.939499367644986     
   1.24677591217063      -0.217754436084356       -1.42367090916802     
  0.933373504557728       0.169831660137394      -0.342625994257533     
 -0.160306119666934      -0.562104577407790      -0.501789975082928     
  0.928022981919217       0.521766539158265       -1.11683066501316     
 -0.270239347883629      -5.881678690771189E-002  0.220289971317156     
 -0.706130396926548      -5.859601751629991E-002  0.163784356897591     
  0.319530653258055       -1.08802017853090       0.332619715092966     
 -5.000762438986870E-002  0.617601809515269       1.691620292308856E-002
  0.369698239287468      -0.505539288011080      -6.709390704202993E-002
 -0.613710409243165      -5.740131840509075E-002   1.50433720964734     
  0.397438247544082      -0.776742166037608       -1.02138767621258     
  0.725347771141504       0.687723990316097      -0.719060726975136     
  -1.54150958842173       0.208879400643161       -1.19317732110033     
  7.979262429034362E-002  0.107245858249982       0.253379099631299     
  5.857533102188101E-002 -0.541055490931164       0.236617769757137     
 -0.889992606349878       0.106754228942004      -0.611438682010849     
 -0.134128263265213      -0.578816288536266       0.855774100617152     
 -3.455671886484405E-002  0.614835570621926      -0.932756441095728     
  0.397254262914279       3.148090182443698E-002  5.597777101967572E-002
 -0.144910618373684       4.819485960875951E-002  0.641711123680119     
 -6.056084481250300E-002  4.136862250525829E-002  0.311274337415011     
  -1.44884893294889      -0.171851219153365       0.628538495701188     
  0.263871093055352       0.389117913829314        1.55083671118668     
  0.196856538669979       0.246684659595391      -3.183138238703743E-002
  9.467883969214247E-002 -4.943416061409003E-002 -0.283099101538370     
  0.711054797716693       5.138406687337475E-002  0.112537495182595     
 -6.420435565623184E-002 -0.619067162014154      -0.375313498388797     
 -3.034551750592541E-002  0.196827135605312       0.865283692812267     
 -0.840884230990368       0.837836468545350       -1.57486431415114     
 -0.258102856798756      -0.276302123109325        1.62904826462939     
 -0.224865927716279      -0.190426075423982      -1.830493816967085E-002
 -0.856058893958355       0.713745719785213       0.438290411923504     
 -0.781354507792622       0.632898236257733      -0.736765075416287     
  0.587831794487978       0.234947876863067      -0.136981725600452     
  0.444717190222569       8.244896472922944E-002 -0.307583272931049     
 -0.535236598464343      -2.485494935320420E-002 -0.284756497753473     
 -0.578272091067582      -0.588200858064552      -0.431619687182790     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.1479260677000       -36.4482735269281       -19.1596582287603     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5062553982094      -0.340307149844014        3.48737023799860     
**************************************************
     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
--------------------------------------------------
  4.953784462958241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13002410964987       2.362079110426424E-002 -0.151016567829574     
  2.925717897665087E-002   7.89192489403795       5.042525979819840E-002
 -2.405067167084633E-002 -2.483637048437089E-002   8.06219088721110     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99797874957230        6.40178995923340      -1.626379500454203E-002
   1.04909667265884        6.37000613883986        8.03013044100403     
   4.80495622696833        2.40666012623900        7.88678995525868     
   4.85163672264469        6.17699083724557        4.18455833445875     
  0.876674645047238        2.43737926748257       1.220827551930488E-002
  0.917865373935201        6.15845014191274        4.17099896248878     
   4.79828051038202        2.12209637951328        4.05080459388019     
   1.00784550621741        2.16532253954223        3.94143661854593     
   7.14577771701870       0.362347438421920        1.79778161611054     
   3.03267565684745       0.394283418329360        1.91863624405938     
   7.15018829067483        4.20246867230794        1.83631061274687     
   2.90093637347879        4.37563126534669        2.04784734002890     
   7.14531346494141       0.347751057992397        5.71966010446848     
   3.05006381528494       0.427639145766407        6.04710719426849     
   7.07858155817072        4.21814782795258        6.03297775595988     
   3.15797583563097        4.28206318727724        6.05571743794808     
   7.38855954167028       3.510950468342218E-002   7.78194178007156     
   6.85664451582642        6.43559839266191        1.96023417082891     
   5.09658784196927       0.686769061722638        1.59220829922742     
   2.73404115914794       0.620702289385600        7.87940436647961     
   3.41998992647926        6.29949113662718        2.02063384927958     
  0.964408369730615       1.204501208737544E-002   2.28964627525620     
   6.60381136362985        4.38016525677543      -5.312819879386373E-002
   7.57852567748949        2.25986867648380        1.61721039824198     
   5.41617680737160        3.92429688528254        2.30319790616904     
   3.23384441141085        4.19442092913706        7.94841340635804     
   2.75181425440643        2.29970122238207        2.26161207533766     
  0.895067073996519        4.60065951822963        1.42080521591299     
   6.69404649644270       0.611147009845488        3.86240385050563     
   6.81514637114774        6.22991717954994        5.73709031769262     
   5.00813604720427       0.569244735685277        6.23061784189448     
   3.47335456176140       0.171901076561773        4.23906238672732     
   3.42105499396335        6.26575202279187        6.04002477870354     
   1.14588300114782       0.178749524288712        5.63846818181748     
   7.94775249057598        3.98712239390737        3.64561444989125     
   7.56301849674509        2.33538821139268        6.10131833642867     
   5.19291840605936        3.92004366615679        5.68048046953218     
   2.74158896554224        4.45115600677169        4.16396093020474     
   2.97614304525737        2.35506875416314        5.82044764801557     
  0.886057059413570        4.69622743391048        6.40978771709414     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.704804014691     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.51771490777382       1.379166707447155E-002  0.724274281010371     
 -0.420948377500646       1.129816496430242E-002  0.254311699374605     
   1.18917399988088      -9.320776948925602E-002  0.914414574053262     
   1.18655754994143      -0.291683835124984       -1.27535277455027     
  0.832975160149776       0.294603056151676      -0.435467747204019     
 -0.157159587144765      -0.688433292627791      -0.455599585125129     
  0.971183410828824       0.842104538559165       -1.13891443406741     
  5.627668019904335E-002 -0.492222977586778       0.384576967688988     
 -0.767715660580504      -0.310979383796243       3.300749118426290E-002
  0.124563502172030      -0.631807492051389       0.408770782336748     
  0.408715345318575       0.748489376897549      -4.462928535697654E-002
  0.269356125901179      -0.519670053930688      -9.994841520068977E-002
 -0.505319990849840       4.582931649891557E-003   1.67518454601668     
  9.967809740506647E-002 -0.849631995744431      -0.854783596424605     
  0.689928408508685        1.03875997119453      -0.614364807370318     
  -1.41816741184747       0.456948541600370      -0.729263774242572     
  1.984928190988542E-002  0.530075675933586      -0.108143757188598     
 -0.351708727995938      -0.707535554598128       0.459068021722203     
 -0.650118142571357       2.347167804738812E-002 -0.472124718151097     
 -0.216479631787954      -0.365751407038421       0.595758812985389     
  2.884498835761162E-002  0.616659194405849      -0.763582013337056     
  0.870806444408355       0.143646464988653       0.130220566105207     
 -0.420641297288498      -8.115496221877270E-003  0.631590721490207     
 -0.141697397261035      -0.458062648323578       9.062435330423171E-002
  -1.34761001242992      -9.909559735084983E-002  0.594251584184347     
  0.491720854423321       5.181987564778513E-002  0.868385504320498     
  0.253304091627714       6.878796815777553E-002 -0.238388154015399     
  0.217188222839923      -0.389594037561066       0.222048078837600     
  0.576514233116672      -2.708552858953342E-002  0.281410068179859     
 -4.864738800068127E-002 -0.361721825279125      -0.669746853042697     
  7.759572418301218E-002  0.303774173523344       0.756186789485612     
 -0.697768010212660       0.489972092332474       -1.40683755635999     
 -0.383605939399659      -6.407138077867984E-002   1.61047435534782     
 -0.333762509245259      -0.464774397903193       9.335107608484111E-003
  -1.26534784472708        1.60916552154772       2.995613399149057E-002
 -0.560654422078851      -2.397979965346626E-002 -0.437059490812877     
  0.306204844277945       3.278260241634002E-002 -0.182522690864288     
  0.273115432738244       0.352902399400858      -0.773054948921179     
 -0.387254228298545      -0.315123157537626       0.169247624259659     
 -0.395040102902047      -0.464850902364473      -0.162018724136197     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.1225203697405       -36.1623326553816       -24.3546463144824     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.0340725479881      -0.859401904039145        1.81559015319554     
**************************************************
     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
--------------------------------------------------
  4.953784462958241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11617878889845       3.281999470769413E-002 -0.156972608162507     
  2.923757808438422E-002   7.89345470663480       5.893944662085452E-002
 -2.406821201844220E-002 -2.485448384839986E-002   8.06807070763404     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99579515814306        6.40377803493569      -5.547178951918950E-003
   1.06057686305767        6.36739890318302        8.03604451837034     
   4.79969852420360        2.40332093391257        7.90126376014867     
   4.84157816548118        6.18083850597058        4.18367123378290     
  0.884555324639554        2.44044866451331       1.073969258679523E-002
  0.908424250890123        6.16338042213340        4.18135439148722     
   4.78501031447289        2.11898902676896        4.06107184486261     
   1.00321960663912        2.17301407396860        3.94155411390624     
   7.14532083970412       0.401023977513588        1.80118973033058     
   3.02930761824769       0.372223173605760        1.91531677230839     
   7.11703173042787        4.22027452792762        1.83722428314425     
   2.89303680747425        4.37126256720022        2.05480383830928     
   7.12254159421059       0.345366951973728        5.73326867286681     
   3.05803664202232       0.434347123570576        6.03404270908788     
   7.06895425462461        4.20936404596581        6.02537132718118     
   3.14917661882947        4.26947865809951        6.05728044196416     
   7.38961968855292        7.89255026806033        7.80429603242761     
   6.91852587145006        6.45556834850962        1.96108530323134     
   5.08431444949442       0.703607931018142        1.57048200937672     
   2.75243314359413       0.583692322744839        7.89579862873696     
   3.38297271639559        6.30751054010884        2.00411903228995     
  0.905516898116005       8.783199027228265E-003   2.25450437916053     
   6.60758882952091        4.40135157224955      -3.915890250921825E-002
   7.55972810307734        2.31298018957258        1.61524174917336     
   5.36689846654686        3.95114948595219        2.32577875874047     
   3.18369970285270        4.21440025624755        8.01901567503177     
   2.73582399300878        2.30782804913693        2.25923200015737     
  0.867073079521754        4.62438076296662        1.37078102764391     
   6.70713582089722       0.643333099647900        3.90170449073119     
   6.78435214901125        6.24357734173250        5.74771748770857     
   4.96533954502430       0.564926809996401        6.26215766667051     
   3.44110017939733       0.209485808448277        4.18759633375450     
   3.43461256769262        6.23452470453249        6.04752039322168     
   1.15727799186658       0.215256121403409        5.62244018646322     
   7.93930561310545        3.96249556323643        3.67462028503787     
   7.49396787764275        2.35460277369360        6.09728382470146     
   5.22036298464095        3.93305209484074        5.69878507889505     
   2.77675733728566        4.43620418994484        4.17398550073442     
   2.94919478894567        2.37996561394579        5.78533489366520     
  0.846526474146991        4.68481477155918        6.35884995952143     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.630940451490     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.50144593901107       6.781338824521026E-002  0.583121091345007     
 -0.462716715228687       4.324307724660227E-002  0.117343022703566     
   1.04041789924706       5.840064768517668E-002  0.946124332059983     
   1.07628263056790      -0.352644011322007       -1.14537542201350     
  0.725386544859245       0.350357013446948      -0.484838341830551     
 -0.217101703501845      -0.652019006621520      -0.483410265407998     
   1.04858183322504        1.12634088904842       -1.18852914794370     
  0.327481970237931      -0.911923649931017       0.450131981195033     
 -0.942932705939616      -0.540087639098715      -2.581307345604968E-002
 -3.836823398346346E-002 -0.124577592400724       0.455792670870734     
  0.564831759876339       0.838066893229964      -2.225818420734384E-002
  0.307787683217446      -0.487086739268308      -0.108216467427449     
 -0.385407238396117       3.001481237724313E-002   1.80023300672590     
 -0.352453930934559      -0.889462900734160      -0.614110789163701     
  0.609618134571549        1.34115268533029      -0.543235409908544     
  -1.20880514819052       0.659854463075217      -0.191137341755721     
 -3.890069659278575E-003  0.792633898226269      -0.683185353787672     
 -0.784749318458793       -1.13352719379125       0.628616619912212     
 -0.235299098429199      -5.063796604097492E-002 -0.323022958053379     
 -0.331979201563275      -0.146380075741644       0.179799402450295     
  7.839004845932378E-002  0.296533605274175      -0.553109858011326     
   1.32496848277770       0.296588394237770       0.246622454966498     
 -0.633285713578542      -6.334654306087353E-002  0.621229151588309     
 -0.198176324358835      -0.454536366124317      -4.124830758975325E-002
 -0.915445854857370      -8.931707991683540E-004  0.440202854010487     
  0.649225358024493      -0.234499660039652       0.103635945689653     
  0.207256933300952       7.528121676238646E-002 -0.378793613861627     
  0.229991756013391      -0.787536328109699       0.740194188448354     
  0.346736151096683      -0.111379230105419       0.532474197417254     
 -2.884863472046841E-002 -5.939602789491555E-002 -0.866948420427941     
  0.284504623899208       0.349525354251282       0.484119377196839     
 -0.480580760121907       4.566480949685903E-002 -0.914024395357061     
 -0.446699713687830       0.167321672019083        1.38347872367116     
 -0.415399658775458      -0.682054155511640       8.739296516023311E-002
  -1.58151385567827        2.24617980040295      -0.392811833865302     
 -0.236177710567988      -0.707546615278852      -9.281022248921780E-002
 -0.217556944075853      -0.117412405997101      -0.247625594677012     
  8.940387034150171E-002  0.585508693187975       -1.18771128548123     
 -0.241081872608879      -0.553898779972988       0.541523467735462     
 -4.041899146092554E-002 -0.311787414314242       0.127989533537444     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8112112362390       -34.6155174102284       -29.4233722525005     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.9991482175243       3.764809845361557E-002   1.07910695299189     
**************************************************
     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
--------------------------------------------------
  4.953784462958241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10287710012550       3.923596092549993E-002 -0.162872891294225     
  2.921650071680386E-002   7.89405879091562       6.678969932292445E-002
 -2.408296059129718E-002 -2.486971423466510E-002   8.07301467806987     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99567834698106        6.40266257135092       4.573985014431752E-003
   1.07112900073837        6.36269038016009        8.04038068754110     
   4.79595513259885        2.39891641521114        7.91549720623446     
   4.83389702479763        6.18088660744002        4.18013939675951     
  0.894857936395883        2.44488314482984       8.803197994612389E-003
  0.898548909764524        6.16501432694842        4.19010051803246     
   4.77631482314557        2.11576221374894        4.07015340632397     
  0.999137949077108        2.17835343527927        3.94168066872972     
   7.13874535681414       0.435527051879443        1.80511780137921     
   3.02649673559200       0.349521620098310        1.91281866264585     
   7.08594748884526        4.23956079731534        1.83818227209479     
   2.88626064724586        4.36390666169375        2.06094042380878     
   7.10141621794832       0.339332343057668        5.75348484993617     
   3.06358376344685       0.435945400572644        6.01714840070761     
   7.06232243921264        4.20417464921477        6.01234797706429     
   3.13317878385185        4.25788724740806        6.05769720932250     
   7.36316343120921        7.87286639696515        7.77178856977597     
   6.97618347220042        6.45742667651794        1.96850306671671     
   5.07719115142065       0.716871530590853        1.54179327483295     
   2.76763201496110       0.542633511803573        7.91663979884583     
   3.34301614440019        6.31794181839022        1.98282324283097     
  0.861629783062383       1.207567672307744E-002   2.22175601392138     
   6.60754494250780        4.41458650889217      -2.370923725346458E-002
   7.53922686553017        2.35205990049732        1.60715738525248     
   5.30594071598702        3.97393944509028        2.35574806622916     
   3.17003767693015        4.25509612990910       1.327373338411845E-002
   2.72546798133550        2.31848244342941        2.24745915615352     
  0.840492997153801        4.63553604621477        1.33189999116307     
   6.72951411320616       0.671327220232099        3.94351750472585     
   6.75492897792129        6.24845266730470        5.74457121015348     
   4.92389050650367       0.562336912463653        6.29536871087426     
   3.40072169337275       0.244831744047645        4.12232998008505     
   3.43806623027461        6.20102777426408        6.07423201842476     
   1.16623409411145       0.237294186393560        5.60791823077176     
   7.90877922838308        3.97047344282131        3.70476905966267     
   7.41756083038892        2.36585810597762        6.09109043206348     
   5.24461556690404        3.94674529272919        5.71118911015450     
   2.81568964795443        4.42655168234824        4.16940442083155     
   2.91756530451880        2.39259835258364        5.75776251530225     
  0.810405256573228        4.66660296831433        6.31029921490149     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.518022663658     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.44482532212513       0.145757892314162       0.421948122369159     
 -0.507045955753903       0.187183153392385       2.662987213938499E-002
  0.979280990357388       0.128878796811381       0.939375625000398     
  0.970322615275717      -0.445784414739290      -0.942623792990512     
  0.555010323172936       0.331477439966030      -0.544830495616390     
 -0.347339132751565      -0.528552111672085      -0.544526284559941     
   1.17725750349755        1.35042869442166       -1.20281337870555     
  0.315591334653706       -1.03021998657802       0.468984432373210     
  -1.17636345233406      -0.796469567049261      -9.963619690940095E-002
 -0.193723840919340       0.395636748837076       0.478389636145362     
  0.567769283800318       0.904610245690578       3.680393739429401E-002
  0.433453966140526      -0.396334178882113      -8.026658550291077E-002
 -0.243155758817292       9.482746868947042E-002   1.78147936747431     
 -0.875139976368421      -0.956665911821407      -0.292916570469375     
  0.449716616695767        1.50377229492622      -0.510624624425990     
 -0.973871741311559       0.784542273690067       0.131360695074133     
  3.945341679708050E-002  0.828605449887342      -0.720113266088126     
  -1.17384820195359       -1.45792640446651       0.738339869830630     
  0.129518796040598      -0.133274602092613      -0.150571378902695     
 -0.459644486317685       3.762411765737254E-002 -0.192419039090326     
  0.126362115757203      -0.161889589989538      -0.363595040683637     
   1.73864867375278       0.482478709097016       0.342605925356592     
 -0.825916054781620      -8.369353850829973E-002  0.632616844042464     
 -0.249916058112158      -0.276774595345195      -3.026481181206256E-002
 -0.390122768695336       0.113951389237686       0.222164841198262     
  0.705019929444201      -0.448779392782579      -0.498035124132680     
  0.106381315321861       9.440689437500001E-002 -0.448252160535690     
  0.273236185449438       -1.10685986302087        1.12308643261098     
  5.403451959649139E-002 -0.141088639200423       0.271362802852612     
 -1.715933482861646E-002  6.925067146344982E-002 -0.936954627103497     
  0.524483322322049       0.341051707651677       0.151200151243582     
 -0.230521870708025      -0.352128284830058      -0.405353095421193     
 -0.428606207996317       0.401974930776022        1.02646045634090     
 -0.441859413623381      -0.791111932069158       0.168585113442423     
  -1.58446352543779        2.30347040662238      -0.767987281779318     
  0.156537792689615       -1.12856470172564       0.272843159419190     
 -0.908677284089286      -0.227848389437624      -0.312410206119563     
 -0.102145595511007       0.730085248134847       -1.41813242871649     
 -0.120074444194075      -0.627590015590485       0.783332110436815     
  0.513531441211912      -0.130191857183695       0.425135780874793     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.9026641821190       -34.3994719875311       -34.0663707119917     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.7905104844091       0.511971753254700        1.93450751404626     
**************************************************
     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
--------------------------------------------------
  4.953784462958241E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01420942341634       6.831784209149933E-002 -3.621486079110869E-002
  2.985634070206656E-002   8.10149749364435       0.111586704374086     
 -2.354294990128660E-002 -2.431206221795832E-002   7.89199398468007     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.87805150908193        6.70676898376261        7.94199594688388     
  0.812575344847133        6.35969871491503        7.87799577143623     
   5.31409921600101        2.48105988701469       6.608504469881013E-002
   4.82906154766747        6.22229832679807        3.97380606257268     
   1.03584826694370        2.39158553424861       6.552893477212511E-002
  0.772388414664367        6.32625409432997        4.09012228686788     
   4.76329457118423        2.32978907614181        3.94162168510431     
  0.740010349203411        2.24186464290685        4.00021541791393     
   6.82478787775383       0.439995012108991        1.89625311673027     
   2.90007287606569       0.298451848454249        1.99567415946940     
   6.90409849134128        4.45008552979858        2.02203325094471     
   2.92526196976479        4.39166146659340        1.93950909487871     
   6.93712657734859       0.372258576225880        5.90462921805232     
   2.91095846692368       0.290558581166437        5.97832086533038     
   6.98152996704753        4.46235789760664        5.99810811860986     
   3.02168900177987        4.43097621282154        6.01597519318514     
   7.24122173222506       8.918488468704805E-002  4.251404380672411E-002
   6.51643825105185        6.50155319128110        2.37545766469737     
   4.74880010017123       0.903885378913816        1.68004832574086     
   2.58461045259388       0.585469289590228        7.86908981559296     
   3.37865320298685        6.53261145803665        1.66893366734697     
   1.15654041138480        8.02570574378848        2.55763463714159     
   6.44118628583616        4.60969408645500        7.81137079203663     
   7.19512595353285        2.40693626278890        1.65838472816490     
   4.80800201260733        4.16745468589131        2.29720244847234     
   3.34224237175177        3.91868135723800       0.105687027656661     
   2.57997545203549        2.34533872839140        2.45125188777328     
   1.24570866837181        4.69609963345954        1.35069142820347     
   6.74577178229658       0.763371190234812        3.83128849723083     
   6.93932255398324        6.40380753770104        5.95128888241209     
   4.97166496859469       0.337821242463247        6.27687133809169     
   3.58769442542940        7.94281731738935        4.02101249534104     
   3.05140669781040        6.42349967603766        6.33775220391810     
  0.910026549176992       0.164080821332987        5.65069299956446     
   7.34688824916375        4.28973765264858        4.13917546221886     
   7.19634779923036        2.46121041781564        6.15417965571454     
   4.88947052381499        4.17590827304707        5.58860327143755     
   2.62154926283833        4.85186451849472        3.85425651353266     
   2.60777001883924        2.22533684361155        5.49576071234688     
   1.10349485264067        4.50820954207843        6.27819446128001     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.185356019305     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03583861202406       -1.18435044029950       0.155117842961953     
   1.01054749583257       0.818697023601496      -0.712506893039416     
  -1.42523908184616       0.787929770657548      -0.996032081814627     
  0.571743705193281       -1.21665573441641       0.150477951349454     
  0.922647863697425       0.586964390451692      -0.804285016981640     
  0.215311039784753      -8.043296197164229E-002  0.379765503790209     
 -0.763383609023329      -0.423432454061194      -0.143468580808201     
  0.414253153629020      -0.249672726051253       0.511572316187943     
  0.545574817949053      -0.827987124835531        1.35668895407881     
  0.788326638620103       0.453232168950912       0.258394669947552     
 -0.270793710810470       0.455054240356953      -9.026162686325046E-003
   1.67492804874648      -0.210811266606114       0.442886657028384     
  7.192342656910096E-002 -0.164047135631089      -0.366846395820433     
 -0.148435674804065       0.301757401069047       -1.08085837914761     
 -0.364849575678041      -0.478340552664723      -2.954034113320264E-002
 -0.870830532670230      -0.882033673569439       1.094287314055506E-002
 -0.598333353555662       0.696578034244302        1.05210868839837     
  0.998243992006721       0.933010710240491      -0.694043735252359     
  0.491509960505627      -0.677430221681441       8.854994657363795E-003
 -0.425380412569426      -7.083463052035049E-002  0.535486058044413     
 -0.557250830534342      -1.605987326877135E-002  0.530073793038890     
 -0.493677122206947       0.360971077790359      -0.635280629817635     
  0.686876825967764       0.257959572300062       0.613481895509434     
  0.418262060732138      -0.513326298374107       1.503671103609699E-002
  0.571425285364545      -0.564995077483059       0.622387493319399     
  1.582681487899057E-002 -0.185005174331109       -1.08423558229763     
 -0.225869195585558      -0.506284691696479      -0.362685003021798     
  -2.48906948032116      -0.720003471596595        1.08038457224210     
 -0.323142953536096       0.140434586947234      -0.373802475473664     
  1.462300813772447E-002 -1.982835653933844E-002 -0.778972131735229     
  0.104494464533133        1.29808384988423      -0.359582795639814     
  -1.75783377329276        2.30120878104427       0.290383582791080     
  5.638618803909747E-002  0.135764408899789       6.465057237621544E-002
 -0.320300836619578      -0.361111221704512      -0.205320282306137     
 -3.438257780348647E-002  0.132412577190115       -1.09956902438924     
 -0.168027501017714      -8.535223180812813E-002  0.584040040163853     
 -0.797658047382523      -8.316971184519885E-002 -0.295193035788606     
  8.809565056648808E-002 -0.121690176351059       0.550397739950524     
   1.06803362660536      -6.380307162724079E-002  0.380898109652843     
  0.314828263728853       5.759668796064057E-002  0.406086480683294     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.5892563511882       -40.2534601742333       -15.5527273489079     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.84058355342916       -17.4047658427631        6.20035790970609     
**************************************************
     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
--------------------------------------------------
  4.917769310591914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01546185521058       7.148996215991837E-002 -3.578926908786492E-002
  2.981111578368605E-002   8.08978985885552       0.112125031903794     
 -2.355700921176378E-002 -2.432658082471429E-002   7.89670690273998     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.88094219834259        6.69485296831262        7.96281560881485     
  0.828271707018165        6.34395308472674        7.87087533375303     
   5.31889050537915        2.48879368329837       6.205502857445479E-002
   4.80911953975096        6.22708741582764        3.96983225149489     
   1.04690378166889        2.38791561721301       6.662983759425929E-002
  0.766589736234732        6.31314036880532        4.10811594281202     
   4.76373088105049        2.32071888579925        3.95278076620433     
  0.737785199272329        2.24261117705835        4.00598603609426     
   6.84106305079025       0.450069769088002        1.89161605226411     
   2.91158854987518       0.308226068818091        2.00226016803315     
   6.89443117198605        4.45768515402415        2.01528983945497     
   2.93992768729591        4.38863501297406        1.92939131997511     
   6.92038558629746       0.375623053933757        5.90602969327507     
   2.92295074842824       0.272352017063462        5.97980174249126     
   7.00015896912261        4.46245981887137        6.01586486307796     
   3.00171283046510        4.44663417607624        6.01927840374562     
   7.25084862709446       0.108367287578435      -1.456733566404727E-002
   6.47999739688305        6.49418596486326        2.40297715438817     
   4.75766004718441       0.897940554759218        1.72903009279846     
   2.59772565246662       0.571915819818974        7.88511645742017     
   3.39713480070635        6.52130986279506        1.61261593667747     
   1.19325212402603        7.97785290181042        2.55412165442422     
   6.40266131931231        4.66685919889796        7.82184552452997     
   7.19476459858817        2.39234848195474        1.67427494501455     
   4.81102587122626        4.20323057017101        2.29429769040807     
   3.34220973793116        3.89624458384941       0.110624725234348     
   2.61453820307460        2.37975446916282        2.45627182765863     
   1.23995225620006        4.75172923727885        1.31875868866977     
   6.78669613740008       0.798044122271944        3.82988567958143     
   6.95810251061709        6.36324529735848        5.94670032227121     
   4.98849793280124       0.375961944419877        6.23820605721633     
   3.60195583649530        7.96001651143071        4.02864386945081     
   3.03747656375337        6.46121461464135        6.38481286258250     
  0.866550913478505       0.152243783996178        5.65260094249850     
   7.34232937513847        4.30751995252451        4.14325943896110     
   7.19336539842892        2.43135344354298        6.15938157737285     
   4.89791607767407        4.13079387563997        5.61003017095614     
   2.61239818871436        4.84803781110640        3.84687637591819     
   2.61352712748597        2.15667114091252        5.51407082998076     
   1.14079968435063        4.50500306154978        6.27550871918376     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.852593813877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.37595492543117      -0.887243356423692      -0.279448410169739     
  0.838425438221911        1.59090405400779      -0.929199529598322     
  -1.45774134540076       0.658538119803560      -0.972589829549540     
  0.746662908244440       -1.50887409665801       0.324241937409206     
  0.998624005464894       0.353530551130468      -0.885172842197779     
  4.064488583728142E-002  4.834689923845340E-003  0.264696077313238     
 -0.710053425735691      -0.352881333401166      -2.992603887429627E-002
  0.500806099143115      -0.230602422198843       0.620644560688300     
  0.406194018943880      -0.957521815325921        1.21845088979070     
  0.914650471474805       0.363478592538854       7.486025838183932E-002
 -0.255357134245493       0.477697416024932       8.670917296033079E-002
   1.18972482103807      -5.842311317476793E-002  0.421559104133405     
  0.368768379031061      -0.240783799267962      -0.489396700648285     
 -0.437374456644811       0.737451672515947      -0.975622803779159     
 -0.717056214948539      -0.602277773744532      -0.183281671212842     
  7.178231071721650E-002  -1.08685379399087      -3.076878719839670E-002
 -0.713309436837748       0.684293423759819        1.70738299529945     
   1.24301169293156        1.18643293996655      -0.881809036188638     
  0.597601521708376      -0.464669701393225      -0.359821008126832     
 -0.463854288512562       0.208079582037649       0.430900807816500     
 -0.872184104462312      -0.221552096350778        1.15917089396002     
 -0.758407782240619       0.533809576314231      -0.608198086585756     
  0.889688773551201      -0.226110204555414       0.631800857588338     
  0.528271783101710      -0.259052695697725      -0.180428955054739     
  0.535027638138354      -0.733818173473192       0.594835135309650     
 -8.134555536644608E-002 -0.171160756355701       -1.05837018173873     
 -0.504460865231198      -0.442507191373659      -0.341505332599986     
  -1.90746573813926       -1.54548159561136        1.68567019384615     
 -0.417554108258013      -5.343457459402922E-002 -0.341232762364756     
 -8.519333546210667E-002  0.357295714076676      -0.833359613449090     
  0.111501367843440        1.00462724009282      -0.104017437584646     
  -1.84674848511656        2.16889582308924       0.291919647576743     
  0.129874954533818      -0.304389023193346      -0.206756239891216     
 -8.431032378581067E-002 -0.336608163114401      -0.270411513085988     
  0.104958930904013      -0.103475639276821       -1.06372001954283     
 -3.193753796793699E-002  0.454588711500965       0.687500150666717     
  -1.11775576021885       7.994881763353871E-002 -0.333239958175107     
  0.177033909494704      -7.617653238234105E-002  0.534361931581647     
  0.864160962000387       0.155899085842342       0.266749350203490     
 -0.172863052962605      -0.130202500058149       0.354788565074469     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.17659681045725       -30.6681178474047       -15.7038830607131     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.39029971884066       -16.9163289340306        4.43427265511505     
**************************************************
     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
--------------------------------------------------
  4.917769310591914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01675847169793       7.795490603641045E-002 -3.581851886996043E-002
  2.975905231362272E-002   8.07588053633149       0.112203881266994     
 -2.357258363724066E-002 -2.434266404302028E-002   7.90192771291712     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.90847568684518        6.70713247102999       8.143008847020260E-002
  0.845988261005250        6.32948142642821        7.86338716662026     
   5.32135778352471        2.50009582554923       5.687448984645322E-002
   4.78996800001866        6.23002225356869        3.96726542247407     
   1.06195713127454        2.38457613590031       6.595877998556660E-002
  0.761434684522878        6.29815310348493        4.12647783131276     
   4.76332449645634        2.31185231024655        3.96383346826760     
  0.736657363106456        2.24103972124961        4.01354222066410     
   6.85828776359151       0.458616365402274        1.89316707412799     
   2.92823483077428       0.321326233132959        2.00865711006917     
   6.88405158990762        4.47096097197227        2.00961701444259     
   2.95986265718545        4.38532012462210        1.92300545834094     
   6.90795004314574       0.381395562738333        5.90613032435596     
   2.93248958072974       0.257672235687432        5.98007491173795     
   7.01662835229702        4.46001175140876        6.03465738963458     
   2.98162778696084        4.45819499397985        6.02207447760449     
   7.23031133535146       0.117890372941734        7.84371938821787     
   6.46461140123141        6.49535961077648        2.41847038063268     
   4.77585620562441       0.888653445675784        1.77106128799688     
   2.62722286288503       0.586151023085403       1.069359698417691E-002
   3.40357147784842        6.50745692350270        1.57003371949886     
   1.21858059116986        7.93650235010742        2.53952920920261     
   6.37843391759531        4.72483690904748        7.84550897388698     
   7.20132522836226        2.38415537598869        1.69063793056158     
   4.81858209161274        4.22870309643939        2.30236584532911     
   3.34022563609540        3.87018523052173       0.106970444893978     
   2.63909655105616        2.40642567309485        2.45755151528528     
   1.20297987110375        4.78308018802389        1.31621443784155     
   6.82007962239019       0.831512585986286        3.83349494957070     
   6.97341511040950        6.32806304151117        5.92963372620818     
   5.00582382698145       0.432016492789461        6.19740843841814     
   3.59252510430978        8.00191462018449        4.03998390743235     
   3.02794112010237        6.49237114778294        6.43277254121786     
  0.825642450657054       0.131946422855098        5.65384485028102     
   7.33968070611991        4.32637143944125        4.12724549269977     
   7.18897082198365        2.41154166173864        6.17612791641081     
   4.89885133965102        4.08859408969971        5.62518832621035     
   2.60510309904768        4.84081579681152        3.84012488729538     
   2.62964199388199        2.08469678920137        5.53567706378392     
   1.16360894300210        4.50159362748700        6.27506548772818     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.644210926293     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.66804498531103      -0.497980064460241      -0.662554130305476     
  0.648695345796953        2.19637172926199      -0.925000606090646     
  -1.35956034145777       0.475218075584697      -0.947266296918405     
  0.766698699144583       -1.39355474634845       0.376496397033980     
  0.961713759335028       0.151799117301453      -0.840155925110715     
 -0.107244502915698       0.125308331345992       2.376554411642834E-002
 -0.628188497859876      -0.355737939814385       0.128673094088621     
  0.574048750443184      -0.207391418717829       0.642240266752114     
  0.322666550792688      -0.957303688422910        1.08693026250132     
  0.753662580122657       0.274946105103107      -4.429045247932561E-002
 -9.312415283074264E-002  0.440941658965718       0.160721858282531     
  0.442455469390233       7.615981088728613E-002  0.339937462922633     
  0.600693894705235      -0.238538498982277      -0.595368308399345     
 -0.591718880016607        1.20067153036910      -0.828417907317346     
 -0.977035749021540      -0.686126524379889      -0.393633714164554     
   1.00446759494028       -1.22028922584980      -9.722137814076999E-002
 -0.717862253171930       0.488636235048727        2.09974516095922     
   1.23982868633401        1.31434843443884      -0.881728991911356     
  0.600610247587703      -0.313012847889551      -0.650724806857975     
 -0.422406863633075       0.399123311702800       0.334423169161589     
  -1.08626744582329      -0.420720803089967        1.67834168999793     
 -0.882872141496053       0.645901108984733      -0.525621036952623     
  0.997858667620539      -0.654749559541109       0.512982464078465     
  0.554528861832863      -5.217420093474635E-002 -0.343901223419877     
  0.455002223151306      -0.774152991804178       0.479045799476109     
 -0.220257232851065      -4.175579569366304E-002 -0.918545585151374     
 -0.633009516626844      -0.398580695127224      -0.326342482581831     
  -1.15770938083383       -2.13306878870650        2.06983210749075     
 -0.504364849658266      -0.241971102456919      -0.289379356903950     
 -0.222670700722053       0.638129015419201      -0.790891194150999     
 -1.855235723522081E-003  0.639548884266228       0.161506100051120     
  -1.60302443288293        1.54861859120425       0.187406509516721     
  0.232442843743182      -0.979477060561429      -0.451090133701864     
  0.177665680735043      -0.276522250431109      -0.303585246184466     
  0.177262387355516      -0.325368875660734      -0.808662153672096     
  0.121158149382455       0.954438455289389       0.684444525213225     
  -1.34048411504183       0.268337073380023      -0.324637422257095     
  0.320670822939909      -1.894016525351499E-002  0.580090657145556     
  0.527354750611254       0.660337951648932       0.108821719142519     
 -0.587811442660822      -0.288840831076389       0.304656049865303     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.62000739915082       -20.6128813692390       -16.8132596165293     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.83868340510828       -15.9790779283089        2.05613403106995     
**************************************************
     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
--------------------------------------------------
  4.917769310591914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01842493992943       8.486806527201628E-002 -3.461591099162279E-002
  2.970599099540824E-002   8.06057918621259       0.110873032774959     
 -2.358325643506267E-002 -2.435368550517773E-002   7.90550541484981     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.91486512382344        6.69323738975347       9.495099757656005E-002
  0.864457369972517        6.31710058952873        7.85267197984179     
   5.32295294470095        2.51201639151194       4.883604360965504E-002
   4.77241355017970        6.23008284933185        3.96375017181201     
   1.07887177263741        2.38246791493313       6.518985859509831E-002
  0.758464349927666        6.28328578576672        4.14333119729748     
   4.76326262521634        2.30255836519540        3.97327587882899     
  0.735212861145598        2.23757581512299        4.02148349543009     
   6.87646663064548       0.462749904572555        1.89957804890664     
   2.94842934138854       0.337574533263683        2.01478458051904     
   6.87356154626862        4.48651085669801        2.00822161555688     
   2.98245580728754        4.38233990604906        1.91662474874742     
   6.90043226623003       0.386807206182049        5.90392548887938     
   2.93972651017208       0.247921929067183        5.97708429757728     
   7.02993452203649        4.45325097890611        6.05002429877427     
   2.96711754320106        4.46480230862662        6.02446980326287     
   7.22599380199112       0.158881149345881        7.82059964504528     
   6.47264401736031        6.50953649351550        2.42106597302039     
   4.80339174042864       0.876947680978620        1.80562477560443     
   2.62866768503251       0.583630920726736       4.224087581859159E-002
   3.39788020312285        6.48805224954416        1.54891423205612     
   1.22692825918033        7.90160604632917        2.51418477243833     
   6.37016311696945        4.77908915963655        7.87924769166288     
   7.21575426103344        2.38452723224166        1.70456373343997     
   4.83226239322615        4.24313609230326        2.31820753160523     
   3.33718915372043        3.84101989415386       9.765537809245224E-002
   2.65401010004597        2.42362572989056        2.44917070704518     
   1.14766166168230        4.78325715414100        1.34737373808414     
   6.84706649029245       0.863265932635583        3.84447614746317     
   6.98211602925656        6.30565396117193        5.90439293803036     
   5.01913248322955       0.496786816731198        6.15707814626590     
   3.55944893626406        8.06000623295230        4.05097548356443     
   3.02467348533527        6.50297783875964        6.47547687893413     
  0.789578955020759       0.108799242607943        5.64783521082204     
   7.34009009570579        4.33828393325635        4.09570861982109     
   7.18768911287320        2.40417077223343        6.20184146968833     
   4.88911254159797        4.05055410547034        5.63362132632973     
   2.60494038338696        4.83029500829506        3.83392500776307     
   2.65639955570746        2.02555017500139        5.56159816175975     
   1.17064071401507        4.49204583203913        6.27935673009525     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.661697447016     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.74425168553743      -7.982216399913669E-002 -0.838357582921865     
  0.511566196114678        2.32812993683266      -0.461303577950652     
  -1.19765359455378       0.234332656391869      -0.853544646856429     
  0.682544853321666       -1.00428514956526       0.296648164719191     
  0.868335342882164       2.585435953856416E-002 -0.642847793600478     
 -0.154491943056066       0.229680652788282      -0.399639888399966     
 -0.561891967035278      -0.387080712225990       0.223456925243783     
  0.686612528732748      -0.175158420621562       0.521639098969591     
  0.325880483840257      -0.815394488091584       0.959189899499947     
  0.285503974982102       0.177945154266183      -9.361854058092950E-002
  0.194388821830544       0.374010045258173       0.205124291522282     
 -0.292752147344896       0.132639833165490       0.350062422175625     
  0.700879251851275      -0.158531182482673      -0.645847337731541     
 -0.617694277748892        1.43665192065227      -0.630028336307601     
  -1.12661204865212      -0.653221551750081      -0.607885809988062     
   1.64301786958921       -1.34355817189762      -0.181573858823720     
 -0.638418674488195       0.180140558281838        2.20206943128112     
   1.00595760723070        1.30167668168184      -0.711457348127438     
  0.494310813208823      -0.224685469113168      -0.853866768899499     
 -0.312686140266493       0.451823301418371       0.174505031317831     
  -1.06469862623081      -0.572369423386650        1.90980515759527     
 -0.826032996456625       0.738115189359559      -0.415812333383936     
   1.04651937351273       -1.00507318465416       0.220208884892745     
  0.491043825257731       1.431635997515583E-003 -0.447480004571885     
  0.389727970998028      -0.707998675234558       0.326850190429169     
 -0.329954780568633       0.168089416553440      -0.751195139220727     
 -0.651456949693655      -0.384219712688881      -0.267436153967586     
 -0.618206083804433       -2.13015160799612        1.88104828620087     
 -0.592377809898416      -0.398963827524307      -0.212880302045315     
 -0.385497403755660       0.612688682214861      -0.666189846691964     
 -8.998417428418853E-002  0.270497168401540       0.387491500159034     
  -1.11919792996869       0.603136945584872       2.129956210028109E-002
  0.319036807486118       -1.50727063938747      -0.643360994428757     
  0.455538622342324      -0.191957540849553      -0.247632643389471     
  0.165566110927647      -0.471365176848728      -0.384487089498269     
  0.241759509233517        1.38828170931324       0.588158296736070     
  -1.23183075506259       0.524846823358649      -0.229750562542842     
  0.466578663033907       5.989396210073345E-002  0.706066576398618     
  9.228511845708876E-002   1.34604326935059      -5.424430768196345E-002
 -0.987917548405339      -0.365286780850737       0.259838407553004     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.947008859131060       -14.4676176512054       -19.3170555432923     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.11052545930351       -13.2672640395810      -1.109692092412771E-003
**************************************************
     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
--------------------------------------------------
  4.917769310591914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99282106538059      -0.138429664511526      -2.089591641722125E-002
  2.909333680661291E-002   7.96937685414631       0.202678315488051     
 -2.399851704285528E-002 -2.478251204688902E-002   8.04470777640566     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21313954856630        6.77061956836442       0.193540895787181     
   1.22797864263795        6.67594147707584       0.255232438979318     
   5.50974075281505        2.76731510385324       0.178176331966323     
   5.00952984039945        6.43608325377106        4.46175288331783     
   1.36091373347020        2.79331668470746       8.748650327954274E-002
  0.985198215867046        6.65767184717455        4.34547909733636     
   5.00040585743503        2.42633735241094        4.15035325661031     
   1.04112142268029        2.62245817224685        4.32945195592082     
   7.22654146408112       0.615339292556874        2.21819563798727     
   3.25016192636366       0.830143319294794        2.11516425321196     
   7.22482734597299        4.65543761621627        2.29229088018270     
   3.40926823465656        4.53135764704178        2.08452330657342     
   7.08013447442678       0.584156126414825        6.04160799198308     
   3.04806295479667       0.657804691555349        6.20548624668731     
   7.34420006710655        4.58996415790405        6.31322505621824     
   3.28661058274250        4.59681103095844        6.21375834072219     
   7.46772395489261       0.454678489636395       3.047992887541472E-002
   6.75352485213094        6.41181806041916        2.72626323803642     
   5.09627876711377       0.968734282779311        1.73939263257081     
   2.77978892825661       0.770489966650429        8.01953998699096     
   3.40737947041684        6.41487944761037        1.78382320792236     
   1.27932245799452       0.422265962834619        2.32641615311089     
   6.71651438037322        4.85215542288443       0.475552366958421     
   7.73933556135136        2.81531261931807        1.87313556317108     
   5.46119171448442        4.13311753403452        2.63222641412854     
   3.28928703589266        3.99684587534179        8.03841990455235     
   2.87510352613816        2.61830361938623        2.58454897108105     
   1.06668477032330        5.33688960787141        2.03024015478268     
   6.94437335954558       0.916863812611708        4.13134633061713     
   7.02288856326145        6.45089817874924        6.15729695108115     
   5.28087524435449       0.989526691061495        6.54878581989665     
   3.51103068436649       0.218659301111171        4.08395642899875     
   3.47460483034360        6.83367046116193        6.75974205654928     
   1.10643772373651       0.428006498857974        5.88810640021566     
   7.82055870522971        4.43697835734418        4.09404505046518     
   7.51778527390945        2.71805686613382        6.33947272306301     
   5.27501858998278        4.21695242706554        5.84726998333516     
   3.15308217651070        5.13911089324458        4.50992032977174     
   2.97827875206934        2.54348129356649        5.86648461617994     
   1.34368768872669        4.94058305108386        6.58334168148266     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.462987742125     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.577786951051525        1.04895768758189        1.46088241458585     
  0.610713065478959        1.81876348033779       0.438888900638103     
  0.172779886385981      -0.591487102949403      -0.376380420314131     
   1.05435368358352       7.702178242512542E-002  -1.00122384721740     
 -0.749202225577682       -1.19220824711769       0.605729744338636     
   1.05895402592470      -0.119066083789934       -1.12874899337686     
 -0.172460942263372       2.109881001188109E-003  0.857062397528383     
  0.335885528028007      -0.274206753360643       -1.15672674251149     
  0.244951286358168      -0.179557394168924       -1.86041938869198     
  -1.66766599026469       -2.40997775960899      -0.557889082796802     
   1.30529409795214      -0.306662002456984      -2.284506905931823E-002
 -0.919390910101330       0.395918014978554       0.502004168561036     
   1.09526240637762       2.820863968880177E-002   1.97423377621268     
   1.02504527396417       9.173208446964154E-002 -0.766607771305099     
  -1.01810176839142      -0.192945048439930      -0.850348896327866     
 -0.120009703834614      -0.623372816174181        1.25685439887771     
 -0.336141044418048      -0.332062630583215       0.370147032347835     
  6.608867327039557E-002   1.20269949648796       4.645733055285434E-002
  0.829460488597884       0.183905944566784       0.389596871654459     
 -0.310283021060134       0.870534563359180       0.880608941805412     
   1.17471173950599       0.231405347897970      -0.242485306717226     
 -0.340308251323924       0.104087843360880       0.560844861529236     
  0.289863555136521       0.324710744288095       -1.24828029676162     
 -0.399575561352699      -0.352792182050080       6.325380717845264E-002
  -1.86660591012802      -0.361406571009934      -3.941087276321311E-003
   1.49813739487211       0.516371675483457        1.40026706361864     
  0.428612206720800        1.92827592739220       9.757421951874119E-002
 -3.628530433114277E-002 -0.904784326571554       1.817284261314763E-002
 -0.145376995945905       6.707536213764374E-002  0.293467299274146     
 -0.336041217150782      -0.206726641571153      -0.341548660690007     
 -0.666778775018758      -0.434628604549651      -0.830651012761642     
 -5.988231942299030E-003  0.807114383038479        1.06011533086215     
  3.587277084753292E-002  -1.57125020934480      -0.755783352922926     
 -0.195427023508648       0.320773408134202      -0.664564711657656     
 -0.378086373301691      -0.259111863152310       0.937923707550493     
  0.476367849746864       0.334819684624475       0.653282615009999     
  0.123797787673401       0.584155660889675       0.770523329601793     
  -1.09697423508676      -0.299145058497983       -1.85056685473475     
 -0.555250115227181      -0.193824874764604      -0.777394339974714     
  -1.10655047848050      -0.152462423108635      -0.200549460515488     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.2806472936484        9.68377388881405       -14.3282530208261     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5041055536992       -16.1119451572485        2.59694434182405     
**************************************************
     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
--------------------------------------------------
  4.917769310591914E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.99944099322805      -0.123314808090756      -1.720480471656776E-002
  2.909640061175904E-002   7.97400473052221       0.207450276652375     
 -2.401599497968500E-002 -2.480056096125302E-002   8.05056667567458     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21317843326632        6.78160310649482       0.210501252246141     
   1.23511339417326        6.69518322643449       0.262596509764286     
   5.50890130553313        2.78509738828646       0.168094004015856     
   5.02659183188197        6.44733000905807        4.46309744115085     
   1.35267077051759        2.79296820768263       0.100063927186554     
  0.988579994352974        6.66006395391778        4.35747339948477     
   5.02021229025287        2.44664510539449        4.15811342135446     
   1.04780711111865        2.64120043075666        4.31666571967062     
   7.24342408934789       0.631041023017344        2.22836615397640     
   3.24555129373987       0.832719059654337        2.11493008489428     
   7.24928645614377        4.68535248136816        2.31869917605103     
   3.42527862647449        4.54622125463648        2.12419550127222     
   7.10884378229122       0.612729674400369        6.06133962473138     
   3.04476304162881       0.670788326883348        6.21510553003152     
   7.35865364247172        4.60548026731851        6.31301966621299     
   3.28826859959161        4.59458830983690        6.22216826443077     
   7.48972626485799       0.441534053076770       2.070508666935080E-002
   6.75386706797716        6.46950442873612        2.69144142409631     
   5.08872393125208        1.05418796258744        1.76607960821730     
   2.77712729723031       0.774074347600732        8.06032543680204     
   3.40335104815317        6.43378686068326        1.80686256912458     
   1.27686022464914       0.461920761827682        2.32685189115299     
   6.72136935801479        4.90969101755233       0.483908673356128     
   7.75593340461564        2.82845659872874        1.85510730692718     
   5.44823723732449        4.13255599690667        2.66607159133940     
   3.28027873567876        4.00419287395491        8.03017245818508     
   2.85641879837402        2.66284292350653        2.58610516612059     
   1.04726530008136        5.38159161512678        2.02259174597143     
   6.94134910291888       0.933936288293480        4.12620763881492     
   6.96276207502406        6.48552186451916        6.13567005540854     
   5.28945982515821        1.03522538470589        6.54943357904842     
   3.48279629965366       0.182236194044523        4.07327511115962     
   3.50603460276232        6.85927868423858        6.79235781968629     
   1.10504125274779       0.446314934539134        5.91330211357741     
   7.84495018012512        4.41463491848186        4.10810492517460     
   7.55579571179385        2.75289258254191        6.36164708065357     
   5.25623836329633        4.25001511614411        5.85430566136858     
   3.17195794653732        5.12704943610842        4.49820288005707     
   3.00622612801724        2.59101137201212        5.86025578867862     
   1.36934563238249        4.92843936022864        6.58215556374929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.507945541802     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.750831593887999        1.12453486293160        1.42909616077941     
  0.653150887514170        1.78456209675375       0.183342347653606     
  0.126616669465054      -0.422781526825004      -0.287956152320799     
  0.845522619722241       8.566180706352619E-002 -0.910450182372016     
 -0.477631777154563       -1.12977031236155       0.548584994665015     
   1.19976457715357       0.105574701626044       -1.09164438672871     
 -0.406414011303919      -0.189626320612258       0.901572637833733     
  0.699034322894780      -0.727331168469202       -1.02983086996341     
  0.148202754379625      -0.111645397824459       -1.91265748274538     
  -1.61310950418389       -1.91391801956703      -0.362770073813563     
  0.584765678168593      -0.317945995621620      -0.735803039776013     
 -0.944418954863449       0.419593218586620       0.352100011811382     
  0.696138849310414      -2.163335899787508E-002   1.76214238473209     
   1.20386063215163       0.291350645955056      -0.590524941756877     
  -1.10465300957658       0.211954902225940      -0.673134296144204     
 -4.253922468019993E-002 -0.481621505692705       0.893227539407460     
 -0.429466983285121      -0.184813200255192       0.407002230013895     
  0.142695054645592       0.675320012575466       0.336968545809235     
  0.850944488465421      -5.938260566255515E-002  0.341689915310862     
 -0.236764511452473       0.906676921670213       0.560870759588880     
   1.18077336102574       2.501587788889508E-002 -0.259876211933973     
 -0.339315278976597      -0.100747303819974       0.645787260669212     
  0.353667280318030      -2.967102179548700E-002  -1.01090736142347     
 -0.531043832046271      -2.572847029281186E-002  0.242575005408538     
  -1.18853807709734       0.116617899724960      -0.261685216714530     
   1.59321115143174       0.532687035960938        1.73571470664755     
  0.465607399480974        1.52423808097285       6.649736870789412E-002
 -6.317379048656034E-002  -1.09542862894533       0.469843457909057     
  2.078227374055438E-002  8.637342432609293E-002  0.599937311914141     
  0.117375441853400      -0.542734613734944      -0.343588090356784     
 -0.391331314930822      -0.466204129483585      -0.784734637649738     
 -5.757983978067457E-002  0.989125125540772        1.03985813901215     
 -0.248980304945568       -1.55777910185124       -1.00249412667511     
 -0.273467287310453       0.151473612750876      -0.839792259048420     
 -0.623139289150071       0.388076792967931       0.770686801298289     
  0.246920456243497       0.217297237123836       0.608198883925100     
  0.459970377590930       0.451855313725941       0.814742137674171     
  -1.22066876119120      -0.190464084287310       -1.64250792885240     
 -0.704481205923198      -0.793071361607880      -0.746898149997038     
  -1.43427092117837       0.211516942780615      -0.241071597307255     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5926320100812        4.68682430426201       -18.2876619392927     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.6745513499921       -16.5367015315969        3.42010250931681     
**************************************************
     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
--------------------------------------------------
  4.989672528356208E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00615669754600      -0.109292144311010      -1.384008142230021E-002
  2.910839671135925E-002   7.97992749116049       0.210840091656341     
 -2.403184181255142E-002 -2.481692548601960E-002   8.05587880139243     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21517779642927        6.79483476455957       0.227767242228644     
   1.24391369303114        6.71953754598294       0.270556579372201     
   5.50781949716599        2.80244827093120       0.155581647709385     
   5.04606043406315        6.45894955425012        4.46126576989892     
   1.34251753149293        2.78969395784669       0.112213262017524     
  0.994475991226607        6.66437447329358        4.36612431034585     
   5.03896768368795        2.46668093267428        4.16753802046794     
   1.05546041723603        2.65966058327044        4.30077960131450     
   7.25924254099288       0.643191277642817        2.23004637019235     
   3.23486302115515       0.827849181649501        2.11243885500058     
   7.27577171153151        4.71302526487865        2.33875239499623     
   3.43623138256887        4.56241139723772        2.16427329071471     
   7.14224085304935       0.639946492283522        6.08953820857005     
   3.04672103742892       0.685585790584121        6.22039794331530     
   7.36619059570416        4.62335550510685        6.31094709276033     
   3.29050282224872        4.59085838284811        6.23187924620375     
   7.50449368383615       0.428663584644034       1.590421035803076E-002
   6.76241792169210        6.53934637834841        2.65652649696366     
   5.09476514508877        1.13886972301348        1.79569430739267     
   2.79790229933889       0.813786033041801       5.784876839585382E-002
   3.41554418698200        6.45690691592756        1.82668953769671     
   1.27144955147868       0.497670212221029        2.33756432124874     
   6.73469600824521        4.96934307161736       0.478144716642884     
   7.76230870065393        2.84403729575044        1.84391584738903     
   5.42453375822673        4.13683059952158        2.69255069967998     
   3.29490369753053        4.01737433755432        8.05081463498443     
   2.85017272343033        2.72953510196041        2.58929746577449     
   1.02314762673903        5.40962784803317        2.02062287127718     
   6.93551704094381       0.952223526161670        4.13169426679709     
   6.90006711619871        6.51784933915790        6.10951112567992     
   5.29050750045434        1.07275102186812        6.54094944129583     
   3.45154928997746       0.163073283159485        4.07565351360890     
   3.53882166038532        6.85769557527008        6.81128872995051     
   1.09746982824729       0.465978730742823        5.92611147592564     
   7.85763937831464        4.40030946658777        4.13002974290681     
   7.59728704174189        2.77997761634760        6.39039130702535     
   5.23602933497426        4.28855545834772        5.87480337315253     
   3.17180736699633        5.11436577747572        4.45901587814289     
   3.02245907445677        2.62849514185794        5.83901577959257     
   1.38424266710261        4.92003581163591        6.57342003156791     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.786906194073     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.903871458766778        1.16184540857717        1.32609970229582     
  0.698072789231190        1.63832213470540      -1.596692648630258E-002
  8.699163482845777E-002 -0.308661646891863      -0.158965664847136     
  0.489641242114639       0.128202068954044      -0.846847691587680     
 -0.140898115235822      -0.950870792096931       0.504924836917286     
   1.30357335212255       0.288474286744055      -0.988119118955512     
 -0.565906202524326      -0.403120558161993       0.893380960827052     
  0.966271281616542       -1.12971873260957      -0.887246710076528     
 -4.090020971516532E-002  4.630045396581413E-003  -1.72230485332988     
  -1.26706121332457       -1.37300185794422      -0.138733512524353     
 -0.210332399830619      -0.249022944023976       -1.24486491131796     
 -0.954853034210350       0.583587562047456       0.263553729675072     
  0.196926687182368      -4.338608879134537E-002   1.39236803640230     
   1.39305599278337       0.170305101335003      -0.484566145854149     
  -1.13300082792255       0.458546868379553      -0.467204746495881     
 -5.840063094392316E-002 -0.188806364485870       0.357601569838023     
 -0.426979591175971      -5.670167827942138E-002  0.426549689261854     
  0.181471857554718       4.541819044810134E-002  0.574698102333234     
  0.642385135078152      -0.341025419832761       0.312012930364102     
 -0.157082736864795       0.823408210397197       0.292550235424192     
   1.04265446552548      -0.326813964044418      -0.220066168578690     
 -0.313854452550312      -0.234092708584917       0.642382113666630     
  0.450109217396392      -0.382549677292149      -0.686666392319777     
 -0.594499174162978       0.229448829372148       0.364919353549614     
 -0.524936157422737       0.632767898817536      -0.514392174688831     
   1.40535787412613       0.522164211578625        1.62959883641474     
  0.385291341858760       0.992156607125084       1.903895860178327E-002
  0.135333254949330       -1.11502239883238       0.708205422338314     
  0.206707433448477       9.378764900691669E-002  0.703694849725471     
  0.569620822858345      -0.713082303685354      -0.270683135253651     
 -6.323919947631151E-002 -0.450476530100670      -0.645587739583089     
 -3.678189732258864E-002   1.06916802657388       0.833738449650444     
 -0.606107012940308       -1.22435120748074       -1.16751033727101     
 -0.303986061995695      -3.615132571715460E-002 -0.866334464541408     
 -0.911679012878576       0.955331125378754       0.498948420753059     
 -9.463785464601795E-003  0.158987439548426       0.533948205325561     
  0.609072070676760       0.276209208647422       0.740411149052625     
  -1.13807196572576      -0.163618739261169       -1.03826569518372     
 -0.756162473696035       -1.08263930000373      -0.519770407769299     
  -1.44254314762492       0.492958048955229      -0.159418538113504     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.5354487156570       -5.35358333441266       -28.1684895182392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   13.7685740698446       -15.4969665628225        4.09085468373148     
**************************************************
     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
--------------------------------------------------
  4.989672528356208E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01226208616011      -9.673649231984324E-002 -1.066976892827975E-002
  2.912870496170186E-002   7.98643620230853       0.212167502902113     
 -2.404592224696771E-002 -2.483146590678692E-002   8.06059880055013     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.21837049590702        6.81008894690219       0.245455630291530     
   1.25340256646122        6.74725837629222       0.277723339912330     
   5.50619510703096        2.81853413952613       0.139822829189213     
   5.06679707626111        6.46992550761735        4.45561749168980     
   1.33222999546158        2.78409455866728       0.124160642687570     
   1.00215388166611        6.66909691648848        4.37069752883862     
   5.05624075458366        2.48501406988683        4.17908315691281     
   1.06605527024037        2.67682034481306        4.28378412411474     
   7.27328717059800       0.652127395417047        2.22444098025511     
   3.21800356649090       0.816219103981820        2.10922130716565     
   7.29974353742245        4.73660025660742        2.35146981305493     
   3.44295757015661        4.58222128560310        2.20409797180444     
   7.17580167449658       0.666111615782309        6.12418429551624     
   3.05371776622233       0.700946761457413        6.22164633752911     
   7.36814494986946        4.64195561372633        6.30315506481181     
   3.29253825340608        4.58573117207731        6.24229684273903     
   7.51262854251223       0.414391290656842       1.508162252295020E-002
   6.77476551527288        6.61242163365532        2.62583473750339     
   5.11141765686572        1.21844686764469        1.82611485009084     
   2.79405367234102       0.837420286336785       0.116039371838420     
   3.44017258582579        6.48152334461587        1.84797877823066     
   1.26078911766242       0.526059427790403        2.35805125529343     
   6.75676794919273        5.02654572731495       0.461658103610737     
   7.76034603687455        2.85987759864759        1.83302583516274     
   5.40230648616515        4.14649242031310        2.71218466430589     
   3.32956667334226        4.03916337048330        8.09179030983021     
   2.85543867803658        2.80851754187194        2.59103925083893     
  0.998225512153717        5.42315218458498        2.02856937858933     
   6.92872379702591       0.967052146474050        4.14830290241173     
   6.84760847379504        6.55092715005207        6.07785941374279     
   5.28887766910398        1.10185481917723        6.51934593637886     
   3.41858042731467       0.156565750464721        4.08958991120843     
   3.56754919110355        6.83575231542444        6.81618431671245     
   1.08879198049984       0.481913526420824        5.92678319920768     
   7.85434266729298        4.40187684343242        4.15767883278138     
   7.63973714587573        2.80179847819694        6.42178735719889     
   5.21769915699726        4.32830821883647        5.90572759488774     
   3.15390432698615        5.09953879589443        4.40227234946497     
   3.02824364249552        2.65413528847908        5.80833655163068     
   1.39126761572666        4.91737918449932        6.55975167030029     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.106311912561     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.998192899916170        1.11681190224341        1.12941246837740     
  0.706205960185605        1.35265445572220      -0.110112882894351     
  5.879649112240074E-002 -0.235440615984691       3.156430043293108E-002
  6.753118244553423E-002  0.217584092469400      -0.789291131315958     
  0.205069635654791      -0.665088195844269       0.471718129370366     
   1.36030247745451       0.439388727817966      -0.847847601073553     
 -0.629988939641958      -0.614590617820100       0.800285252653845     
   1.05770485171136       -1.35716620586487      -0.738351156293099     
 -0.302377218825915       0.195897811310676       -1.33911765896256     
 -0.725727884070309      -0.922543359448685       0.159498619161552     
 -0.947637278384497      -0.168333131039680       -1.53406371484538     
 -0.916191028095313       0.815618774506057       0.189715193521924     
 -0.310097786837960      -6.826452845936661E-002  0.864216631939717     
   1.51917367543464      -7.886010766767086E-002 -0.490034696102170     
  -1.10768424606156       0.619148373991503      -0.236386772035314     
 -0.127051311767050       0.154056884979380      -5.168019121588514E-002
 -0.361419679981000       5.757478837380687E-002  0.429592149097223     
  0.167607648971348      -0.561912656342886       0.732136928305025     
  0.329578237515382      -0.623683274322833       0.250639568161224     
 -8.855542919242761E-002  0.648420236680032       4.897147537281481E-002
  0.830803130826474      -0.621194263188405      -0.172755165797402     
 -0.257909147706981      -0.295406309230973       0.567629578110091     
  0.529823934316077      -0.658378460201460      -0.378486364980926     
 -0.586718105157500       0.407165554249206       0.468511328105262     
 -3.386559305409483E-002   1.05487809884402      -0.693150704675781     
   1.02588032506965       0.472824978653214        1.26172962814849     
  0.179636026967138       0.387860967921888       7.331941597197655E-003
  0.531847654016202      -0.942361672633764       0.680763554501617     
  0.397275375934176       0.127759298220419       0.629137878626389     
  0.963604485296425      -0.822343793739456      -0.118946322975448     
  0.184083925953326      -0.389413797552584      -0.388607466407863     
  5.097931628987477E-002   1.06722426763883       0.484583630194478     
 -0.908724821286245      -0.796597078189301       -1.19399623667637     
 -0.238950150070381      -0.186067611302105      -0.743260137773546     
  -1.09971638655100        1.22864771632906       0.198742491352565     
 -0.263425167991957       0.101189720838919       0.426488869210184     
  0.581900878996867       8.295744297707872E-002  0.571106566027532     
 -0.913386356921138      -0.124739851349170      -0.393389658049437     
 -0.725095192204577       -1.12401968227921      -0.187164831641836     
  -1.20096703043558       0.666080568294099      -1.064860570333744E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.6600638259812       -15.1382293710721       -38.1901691284395     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.5291480412404       -13.6625445428840        3.87638795767668     
**************************************************
     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
--------------------------------------------------
  4.989672528356208E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11721917627931       8.969635177645732E-002 -9.584815352673172E-002
  2.996354123027421E-002   7.98973162790017      -6.463252380501913E-002
 -2.330060502738520E-002 -2.406180030989689E-002   7.81075589502727     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18812206858336        7.41045075243539       0.779372758540414     
   2.08777997035031        7.08263644152119       0.790313479609684     
   6.33032236069180        3.28144316659309       0.965140705501300     
   5.96784382671426        6.91999915268763        4.71247772189299     
   2.09889949607021        3.11284464621271       0.885967036517353     
   1.86406758627026        6.83722479141496        4.84482553585420     
   5.77441157766199        2.84420101731565        4.61840581311492     
   1.89257954230858        2.79432445331265        4.73140001610260     
  0.101505178497689       0.902074591876277        2.92769087812438     
   3.89246588353344       0.938158454982412        2.93138586425963     
   8.00407428151064        5.18124134759965        2.75038479110196     
   3.95155667429973        5.07099186332327        2.69343868790849     
   8.05078131761568        1.31334853516832        6.65259127030236     
   3.77423581526196       0.960842678657690        6.89300856109371     
  7.274136085940212E-002   5.10430103649376        6.75553549278588     
   4.03609408211156        5.01624703502300        6.57005054671887     
  0.166686495322732       0.681237148849969       0.922311022031926     
   7.59072252865591        7.06000982890733        3.03614778737434     
   5.97379347994263        1.51132834873415        2.43512794088778     
   3.35227640704484        1.15638751487897       0.884018072731026     
   4.36153403474002        7.11746527384906        2.34720443131558     
   2.04253869673960       0.757347825935343        3.38835643298024     
   7.66438949277526        5.47893624825395       0.786913055211573     
  0.310929470919881        3.21852816968142        2.59184969392751     
   5.87212128589660        4.72635969555834        3.07304409088570     
   4.27372518706297        4.65988772502026       0.871689467701800     
   3.62617303510060        3.01811618781197        3.11039329954014     
   2.23450180232631        5.41271758035445        2.51952052840137     
   7.74296890802866        1.13009196195342        4.65724634345158     
   7.77991966050131        7.10531231639194        6.50619359067373     
   6.10683352765570        1.51027704114688        7.03139166312676     
   4.39177580045637       0.709476936784632        4.85378900459722     
   4.08304084075839        7.17184455065292        6.98237745469255     
   1.72832003368409       0.917555221140494        6.19054210453422     
  0.214474500261659        4.83626618938583        4.80154984422752     
  0.319672640198403        3.19093900889289        7.11210915662955     
   5.71976986553616        4.76625996375429        6.03042479769068     
   3.83979220011504        5.59095085442095        4.70292537188457     
   3.54730475370432        2.89044081562127        6.34062245540856     
   2.10389563598962        5.29204316075509        6.97255416998916     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.165299698674     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  1.579274741097580E-002  0.308959674128784      -0.123488081370525     
  0.168552984848247      -0.215157570066660       0.149321564332214     
 -0.500023176673803      -4.175604581629012E-003 -0.807642802224915     
 -0.169837789149754      -0.414717324990442       0.259427328380086     
  0.493978752007651        1.01811511750745      -4.550880307639329E-002
 -7.260977531155066E-002  0.271381542751709      -5.878041780013629E-002
 -3.492349948184931E-002 -0.180421366337078       0.575951460051721     
 -0.620335011688580       0.935079834451485       0.294788654641463     
  -1.31776876895494       0.573468090824879      -0.387278117274558     
   1.41381598320583       0.698544696891174      -0.801709480443623     
 -4.976702627870457E-002 -6.025109939690248E-002  0.419209845159439     
   3.01261997015926      -4.325392507771281E-002   1.34064314400934     
  -1.07478611582495       -1.04993459755012      -0.258296210310106     
   1.19974441518842        2.02500535114551       -2.80122770796174     
  -1.17005971354317      -0.259381689139842       0.260004614593444     
  -1.41995003456045      -0.230137750715326       0.757118313853968     
  0.820306809667175       0.340124829923567       0.930082078104625     
  0.754111834100120       -1.22680117608445      -0.797229501766641     
 -1.129557679105846E-002 -0.551662223418391       0.133523096012935     
 -9.371361654397624E-002  0.286242795611945       0.625214971473132     
 -0.157735621370077       0.118495316792686       0.395943335345444     
  -1.02794341122619      -0.575577260056259      -0.990236909872082     
  0.436097711730787      -0.351545243612327       0.227733475700878     
 -0.107091928063513       6.814959055665389E-002 -0.329964536883343     
  0.303211376746607      -7.258448259495297E-002 -0.345654235819086     
  1.888047226140870E-002 -0.320809128507896       -1.33610733337684     
 -3.015119678997798E-002 -0.666661864840881       0.169798245742925     
  -2.92590121388078       0.430437892840256      -0.358061489669699     
 -0.583918849935294        1.35693916041939       0.311080805351652     
  0.114765636004116       -1.45859668576311      -0.465109423365606     
  0.438198349958610      -0.187228283823405       0.110355256631206     
 -0.258903383683847       0.425206795035712      -0.131270560785327     
  0.407238663121871       -1.24109455666646       0.592659367031623     
  0.612253834607324      -0.745121548035377        1.29805828759292     
  0.442542317153014       0.266221324167591      -0.219511795674540     
 -0.490561793874614       0.342639985246889      -0.136515965998000     
   1.84834126880713      -6.334123749959381E-002   1.15934487694244     
  -1.04065558733728      -0.177660676211463      -0.354876829828957     
  0.516416102754233       0.259008882747087       0.740813311549628     
  0.178061523125348       0.389120315141635      -6.886228359110106E-004
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.89381693597821       -5.59588561700136        1.12994944586692     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.1308980623582        7.59201769607587        15.5816586037024     
**************************************************
     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
--------------------------------------------------
  4.989672528356208E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94231411409501      -7.960446871420337E-002 -0.215294090659564     
  2.884177088707639E-002   7.89522037106271       0.194347213180351     
 -2.371064158300611E-002 -2.448523213906030E-002   7.94820706653827     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.72465587675559        7.34396834545072       0.645209563161522     
   3.05332827286194        7.27807677649052        1.11479943532062     
   6.69319074518108        3.24513522162340       0.764710120861451     
   6.72747489823295        7.08324012214686        4.50407275399018     
   2.70590580877970        3.32586868840641       0.745878518754230     
   2.44103162564341        7.04084865619110        4.94713561957938     
   6.78055231683475        3.20322811498374        4.73250188491985     
   2.79958154007929        2.98809249396744        4.79990803225578     
  0.822621585179197        1.33971739362195        2.85332725405910     
   4.74584245432952        1.42660293035424        2.60585398326109     
  0.718803647886248        5.17342854613990        2.92147271850636     
   4.79974925977250        5.18688275229543        2.73081985679676     
  0.822216097103476        1.34809804776569        6.71927226321664     
   4.75957168864912        1.18675327880230        6.54388967915644     
  0.670657485316063        5.34446933266611        7.05238657343427     
   4.71239330547306        5.28132292593978        6.54346849543758     
   1.19576154451337       0.967161813619601       0.889291822055666     
  0.845001969999392        7.21219583317735        3.35710007775177     
   6.67254985762205        1.19723404834877        2.32998865589953     
   4.44169252295600        1.52044904634218       0.668217849074755     
   4.98793578422937        7.15386488206066        2.50039515560695     
   2.94153144519447        1.37780855489094        3.45970705388554     
  0.220517636305190        5.49716664079189        1.02767777090644     
   1.02569245798321        3.37538205106021        2.44215387289582     
   6.77255184649767        5.02912704660207        3.04732836641047     
   5.21788256110263        5.07962538862427       0.751620445621800     
   4.79888921790314        3.19608171681634        3.14685500279618     
   2.85379415172862        5.33149138391175        2.41860946880921     
  0.451585332153605        1.57991572762205        4.79933824018413     
  0.392838990924157        7.29378831947929        6.58611758249591     
   6.79299129558653        1.56709859568194        6.97779761238815     
   5.18499064210238        1.10939044932611        4.58421678822085     
   4.88843346300313        7.20833617443302        6.80664846533556     
   2.83343437867563       0.994688514915063        6.32118914521925     
   1.10619367184043        4.99250426779899        4.64560377555664     
   1.02707618964891        3.22001987352629        7.07972223912224     
   6.81496251424417        4.94698423295017        6.27514053662812     
   4.35281395140069        5.41703941764725        4.75612144221375     
   4.57725237144011        3.14037465494390        6.48129980132902     
   2.59273875536208        5.70609860695914        7.29241097271666     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.610335728452     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.465057383473359      -0.360132068359252       0.149189398275989     
  -1.14252703125132      -6.987581819015702E-002  -1.34814937844469     
  0.291827036801873       0.512458080380652      -0.599535051477955     
 -0.753312206080069       0.750033401985082       0.641025103577650     
  0.581744924138706       0.497870759640011       1.729215258705622E-002
   1.69011568494658       0.135217737872585       0.923870770268162     
 -0.830642057422258      -0.584505450295595       0.267853236244741     
  0.168863672737082        2.38102526118742       0.938549487323369     
 -0.152482221040404      -0.118519828196675      -0.750413914994685     
  0.829318221521284       -1.96002894717194        1.89532666980820     
   1.01677527016441        1.18145169861182       -2.07885749082181     
 -0.356646725801421      -0.256514240453955       0.301860727323527     
 -0.447194723256805       -1.29334192901723        1.08626739039514     
  0.164366353903776        1.08985684775268      -0.374138106734131     
  0.530079058219116       3.980920599831709E-002 -0.727951342787323     
  0.349835986318987       -1.11921900654397        2.37702066239832     
  0.110080770300332       0.299661977029938       0.120857414944082     
 -0.861042387543733      -0.446027392566969      -0.829294450696455     
  0.591841387718597       0.753767890569965      -0.556517603739862     
 -0.194290238200346       3.097922081281927E-002  0.370990761653262     
 -7.637499477091859E-002  0.129716530888011       0.182672607903545     
 -0.888000491705846       -2.19697320159767       -2.90571671008874     
  0.199533283892252       5.812881998988276E-002  0.337156676527060     
 -0.729393784250343      -0.879266667700626       0.183003440057349     
 -0.747593231127151       4.804291934788686E-002  0.390799133706225     
 -0.745832567154143      -0.235565033586464      -0.451443621390558     
  3.412928359064224E-002   1.90330050986666      -0.891208989395336     
  4.773778137828670E-002 -0.304212620989075      -4.305709371534434E-002
  0.342992311899498       0.252529456322876      -0.729800247230648     
  0.112269333291615      -0.282306859403538       1.306671835239417E-002
 -0.419574896930732      -0.484930415214256       0.121532961606236     
  0.794679962564899      -0.333480569049351       0.593839256793932     
  0.932016466077904      -5.059315064798715E-002  0.827903058094830     
  -1.04460171499868       0.411403211206792       0.323492504082636     
  0.386780348169784      -0.899286615426861        1.77735291939280     
  0.279061787128579        1.04105901298319      -0.105730479959839     
  0.166762130483098       0.327574987283191       0.302120496355278     
  6.119236153703895E-002  0.216522960165460       -1.27316990710132     
 -0.193250024914493       0.778951208074262      -8.622706011713736E-002
 -0.583839883834460      -0.962890954883363      -0.404632827636757     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.164098821467379        5.06062174499412        18.5458432988751     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.369561143795631       -9.28875798881255        24.6844611971854     
**************************************************
     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
--------------------------------------------------
  4.989672528356208E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16700420534083      -1.542387255973426E-002 -0.121375659223323     
  2.913902401364332E-002   7.90908688801037       0.111705489101478     
 -2.386760398775289E-002 -2.464732226491806E-002   8.00082351204257     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.51346137225635        7.32022907801938       0.549632997417796     
   3.41922012967581        7.24519053601284       0.722454075806599     
   7.47376475675860        2.99657741384737       0.478705152290493     
   7.07567791895836        6.78567060091094        4.45213180754713     
   3.29915732369369        3.24429727388477       0.442477161108179     
   3.00623236234920        6.91280256500870        4.72005478403635     
   6.98295242365684        2.79512473257577        4.57624105286409     
   3.03980555395807        3.02069503193449        4.45844036818324     
   1.14162229389961        1.11386334529195        2.46176356056360     
   5.08182038178407        1.13491898283808        2.37635660411615     
   1.04515104775652        5.05768336557795        2.32621335030390     
   5.17123956079688        5.05399388475714        2.48764105106481     
   1.02611269414591        1.13641679729835        6.41203318120985     
   5.02462011949064        1.06745698094604        6.34332467293660     
  0.909928985672669        5.05068304484343        6.53948375553279     
   5.18787793658669        5.20672373177255        6.63506466880523     
   1.21842653134655       0.695125033654728       0.511987149619869     
  0.751304742952994        6.99708998547974        2.54351000688795     
   7.13173977102925        1.42043248839554        2.20143058414627     
   4.69331566071712        1.17255425888512       0.299413041695905     
   5.59004614758130        7.19380902376818        2.25242511516414     
   3.26615433226252       0.767127848139652        2.75194860790644     
  0.638363840499778        5.20997633582159       0.332635018932257     
   1.33919768460670        3.09680653404665        2.16949146089256     
   7.06821195207842        4.82365899963935        2.60122940503580     
   5.48841434971169        4.19962280182120       0.403205209806017     
   4.69725420112514        2.97655060097852        2.80500324961213     
   3.27581815285954        5.32675890563358        2.21359406605759     
  0.944003934017171        1.55086665925953        4.34838562719449     
  0.831908934714591        6.96980287592711        6.20550318321730     
   7.24086042517714        1.40772274393616        6.59970314477730     
   5.47772962819446       0.757084816272661        4.57084450364068     
   5.55748800242844        7.09055399667954        7.01252100712467     
   2.80295623971734       0.896159449053899        6.02436734572157     
   1.40569573417135        5.06470884582224        4.61599741217095     
   1.23993426892192        3.05396393606336        7.02674394337894     
   6.94312505909546        4.81405659244911        6.10461707247993     
   4.96011958071429        5.69962259103885        4.66721228311608     
   4.77362807636800        2.98485916736491        5.96592412573175     
   3.15669689625755        5.25317244323238        6.77087061304300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.556908539780     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.40353393089531       -1.14717938863932      -0.533282813991137     
 -0.834543317927739      -0.816949711832703      -0.578326770897327     
 -0.111780570376649        1.05426152137294      -0.277020225937779     
  0.310735058931664       3.661079689743955E-002 -0.253639948051330     
 -0.235136206604093       0.229089299416263      -0.306925880478944     
 -0.786758112350128      -0.190951590389929      -0.467897973431641     
 -0.297832820675411       0.474250628085067      -0.771549958396152     
  -1.03086762346307       0.164359090823938      -4.959061565882335E-002
 -0.254031125713226       0.120623037745675       0.303344817625219     
   1.55820896079679      -3.370905045632475E-002  0.959357358246525     
  0.104934207281963       0.114115853649385        1.11267904167630     
  0.587081986664445      -0.176503589295334      -0.259966026847409     
 -0.610766818217723      -0.274445945502138       0.150687899513221     
  0.455104088848841      -0.128340899194335        1.07116336884711     
   1.04448380302038      -8.058922005909724E-002 -0.897921321205848     
 -0.445412926110985       -1.55250381149127      -0.815142604996296     
   1.00295478071420        1.00073563558755       0.601166419827340     
  0.425933113531335       0.447570603961406        1.38913277490986     
 -0.525482986293950       7.711474550593231E-002  1.603395018249271E-002
 -0.155229893929758        1.47067493070014      -0.375486192215397     
 -0.372962932403080       -1.24011984228543      -0.436660098892127     
  -1.02581688365500      -0.347274713610352      -0.261383514755100     
 -0.234217821898012       0.534298729597125        1.47012710762393     
  0.495380753009194      -0.219384253809206      -0.276403337104874     
  0.142655957972059      -0.246665980289444       0.860995388037801     
  -1.05830254739836        1.72796801050625      -0.335812577051984     
  0.515635151403726       0.728744693370318       1.242507833667556E-002
 -0.187580809402435      -1.955279875655491E-002 -0.195822089643588     
 -0.587562535390586      -0.159662253794939      -0.335195642206543     
 -0.702102411750310       0.837964928286439       0.328622062690117     
  0.396100848609585      -0.110646830944589       4.737890030698369E-003
  0.262957474332957       8.157264254001262E-002 -0.314006399161874     
 -0.815171728537334      -0.271677828906499      -0.252382267615418     
   1.83510328456855       4.026298748529767E-002  0.556862059504395     
 -0.219281981435600       -1.24091450652820      -0.358538001322543     
  0.184910189868417       0.284760750357861       -1.09425411072259     
  0.612349537403560      -0.362237764648145      -0.402683480274363     
 -2.047172709925746E-002 -0.842469269901522      -0.279669323923635     
  0.336242081669443      -0.358836790453065       0.374525012721381     
   1.64750413278550       0.405608277777682       0.930204735609794     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.6379215854393       -21.0123528575467       -32.3247730992088     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.8926949668982       -3.59691362340601        27.3467750985733     
**************************************************
     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
--------------------------------------------------
  5.015477824707938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17543059129815      -1.052014995425702E-002 -0.127706552420813     
  2.912568954717092E-002   7.90921508231129       0.116353438612629     
 -2.386391520031769E-002 -2.464351297041216E-002   7.99958696826316     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.52868895433229        7.32885007963852       0.546321520960349     
   3.41523174560342        7.23174205049258       0.729757068738956     
   7.47600363461980        3.00918986211456       0.486511233815461     
   7.07357268510989        6.77719168580698        4.43884820437275     
   3.30234806448893        3.25166131039450       0.443479267329121     
   3.02031329345386        6.91595803911603        4.72174819854111     
   6.99632281229672        2.79525438257529        4.57769040464180     
   3.04032929969553        3.01929975680439        4.45471412919314     
   1.14200617475741        1.08011222583762        2.45067137339978     
   5.07525992977345        1.17595089780774        2.34990453948993     
   1.02804305344910        5.03461340260361        2.32906035898585     
   5.16876073835288        5.06101502073134        2.46619932713202     
   1.01986623582455        1.13278554694761        6.41931909047601     
   5.02631529610887        1.04651310263204        6.32970372716848     
  0.869093380229669        5.06176927495593        6.52899337615187     
   5.19666938967215        5.22753858972669        6.61560558890964     
   1.24327195609443       0.714386095642737       0.523373424342170     
  0.770935654125826        6.99120749904523        2.60120919243718     
   7.15427296873013        1.44615321692412        2.23215222611289     
   4.66806404219447        1.16605629410495       0.324332601381943     
   5.57936425550959        7.16530634914572        2.28442054112319     
   3.29203277616812       0.709542031656649        2.70330752948628     
  0.635090074038484        5.21199940800964       0.376558866854247     
   1.33576064765797        3.10413613102235        2.17729752175386     
   7.04825065996567        4.85667625293945        2.57100975293318     
   5.47925682869114        4.21103890931990       0.448578642339855     
   4.71831454967190        2.97131534419681        2.79434629939794     
   3.25414811924748        5.37609691133345        2.23437644885113     
  0.916772280371400        1.50048197667065        4.33283380097086     
  0.864933581370608        6.98881833185614        6.21103469286814     
   7.26741081000752        1.39276443470374        6.57457029715076     
   5.51805598443116       0.703635719634645        4.56822099739488     
   5.54792467794455        7.10646436466463        7.04575123578435     
   2.80449651790171       0.925720598414895        6.02766053594437     
   1.36544111810212        5.05850046932869        4.58847457516965     
   1.24347863455312        3.09606094141549        7.04062836083679     
   7.01413166851823        4.81004519411276        6.11763461115848     
   4.96178681426040        5.68513502284100        4.70589556546930     
   4.75283415359839        2.99687779642121        6.00993673432069     
   3.15561139967421        5.28156817953113        6.70405400823226     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.399533838856     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.35306793821667       -1.16466658689383      -0.268953005258003     
 -0.777866535423354      -0.725681423301402      -0.657910030387773     
 -0.115099190469175       0.974415237599734      -0.377794649714087     
  0.567448460023964       0.199243531482096      -0.410176351717690     
 -0.297368589318326       0.107104157542426      -0.539500603037109     
  -1.02241478877814      -0.167255673940930      -0.506259885830574     
 -0.227809280950957       0.229658022831274      -0.803779686233924     
  -1.06114685317565       0.180990608435937       0.174673538390321     
 -0.226351333861057       0.294256597998774       0.634318369668618     
   1.87169838872070       -1.08943317793234       0.985365531610470     
  0.228773172879315       0.527537362795566        1.33922803939056     
  0.475936551873349       5.821350438797634E-002 -0.327474501219057     
 -0.283412286584120      -0.135346382273460      -4.889982191975060E-002
  0.306444486501623       0.151645732225916        1.37477759616685     
   1.42400995234055      -5.163881331487457E-002 -0.451455074646161     
 -0.447616791026713       -1.84630712723299      -0.624033584532939     
  0.660159732259266       0.759502549716914       0.592545822447733     
  0.161297910183008       0.396748939881684       0.847455034602397     
 -0.717213847891006       3.619661461954660E-003 -0.300388085815428     
  7.010684716414819E-002   1.60598419582577      -0.730884299879998     
 -0.149522610495117      -0.849777219536993      -0.597622283906482     
  -1.25080892590120       0.110731242823036       9.476830956209362E-002
 -0.173993230176892       0.652585181484933       0.912236225397363     
  0.535040860665940      -0.245794393894479      -0.252400203741129     
  0.328375848723933      -0.420744934517625       0.954186223225661     
  -1.03418398513270        1.74209839957272      -0.606487125299832     
  0.175619259654093        1.08235955532473       0.335204515892762     
  9.237740116497757E-002 -0.444151122888944      -0.114509799708284     
 -0.333477635365880       6.806719643737887E-002 -0.249376440917910     
 -0.833825872240454       0.449657830090016       0.410183838781744     
  0.269970033563829       5.652684805122132E-002  0.283336815780949     
 -6.018403942843685E-002  0.502613026590056      -0.173333963802477     
 -0.609944316965471      -0.340014044328032      -0.282233536867563     
   1.78347457622996       3.512934239610184E-003  0.365386089876120     
 -0.198502049424028       -1.27081952086169      -0.254202610815417     
  7.777102350975992E-002  5.131074183374757E-002  -1.17402350775579     
 -0.209565160902613      -0.261740780523903      -0.363249496331413     
  0.184278963845636      -0.873017795832275      -0.365579401917374     
  0.468196696950673      -0.604724799221271       4.709027676296198E-002
   1.67391360080909       0.281728794802388        1.11053261531016     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.9119057945179       -23.3240947208921       -37.6315923456887     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   17.8956461386812       -3.53170219528022        27.0960026995072     
**************************************************
     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
--------------------------------------------------
  5.015477824707938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09479743541006       0.168425331594030       0.148520133524415     
  2.962176780491974E-002   8.01209044177936       7.841432040325806E-002
 -2.299121925015121E-002 -2.374230737247082E-002   7.70704456306236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.17829565423349        7.50677341344175       0.674940114445434     
   3.39652382914882        7.18344661186968       0.407942040543343     
   7.28431064831328        3.54282459079280       0.633518846158746     
   6.98460909670417        7.04208008300635        4.57574030472015     
   3.08237011704022        3.22985053553522       0.699805885914828     
   2.86815940217253        7.05597407169999        4.32851103391265     
   7.01526492283985        3.05171706543498        4.50038196717873     
   2.85013872439158        2.86193791305314        4.51167730507353     
  0.960677762467291       0.968356500181036        2.38470835013262     
   5.14679153266373        1.13909541910246        2.59502451528316     
   1.12871369541061        5.23886256610749        2.51821256337252     
   5.22072366841584        5.13874037292167        2.64169866984511     
  0.979426677136412        1.12931775561513        6.34331828096966     
   5.04375761387073        1.03391121400188        6.37226401924135     
  0.965540390345589        5.11742447437679        6.25354248962792     
   5.13813973639392        5.06594090918444        6.51103913769037     
   1.37936195045193       0.695909883997536       0.545461184025450     
  0.666551930508285        7.10243147256930        2.97625048410912     
   7.06221697928555        1.74885507126326        2.15205379334467     
   4.81965114813863        1.27005190266964       0.468827508055426     
   5.38937419301378        7.28168305074392        2.45882625275195     
   3.00730685100110       0.872980204204574        2.72397228820692     
  0.536518171011683        5.45498538208167       0.548917639654064     
   1.31741584653011        3.23451016929549        2.25332231708905     
   7.12644889478985        4.94915871559719        2.82173612590159     
   5.00499999658636        5.04545688496592       0.826927421804005     
   4.93033722736357        2.97423270612927        2.97847019634021     
   3.03324316464274        5.27587275805468        2.11590873442332     
  0.753805463097575        1.44127954334454        4.42243525227660     
  0.731987290717652        6.96883558877390        5.95600710614187     
   7.06475325996511        1.30222811026285        6.81611298964437     
   5.30551036761083       0.743760743153776        4.57175831597407     
   5.56151985759723        7.01676488330301        6.67390811703825     
   3.05779694866330       0.646199810835082        5.90209797340176     
   1.54018704161283        4.91211614888334        4.31747352745982     
   1.24415971831890        3.17503410343771        6.82890744808346     
   7.14205457757438        4.84254304064330        6.11681101677275     
   4.99598473100455        5.45184869861443        4.49630850475616     
   4.85988607332655        3.13615816176963        6.39393839113713     
   3.19613969451429        5.52556515734258        6.65720128930874     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.658988056050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.216275832724155       4.345255943022749E-003  0.488982488722534     
 -0.412167112532125       0.286788817536187        1.66114279432765     
 -0.191866757863285      -0.530474523202836       0.557660016826220     
 -0.918828155029921      -0.658448618720432       0.429207499782802     
  0.901566590593175       0.143715311645399       0.201676405300931     
  0.915564484057847      -0.667514623021013       0.367789132626722     
  -1.01005519205410       0.309419579159175      -0.513356299850191     
  0.870332241182522       9.336097178940377E-002 -0.900452136544696     
  0.577127350180899        1.70524191587941       0.359826314145758     
 -0.739827209748750       0.137109333240278      -0.385340224968815     
 -0.984286071124424       -1.53111044593288       -1.31432164008311     
  -1.39707290974801       0.237017657526232       0.778739377167495     
  0.126337188295591       -1.19039684426573       0.615899576721289     
  0.606721243156463       0.866281622996997       0.176741085041531     
  0.945488998387356       0.428386530186145        1.05253645147013     
 -0.455723377902215       0.524691684296298       -1.03878911942139     
 -0.368047750874922      -7.045511784947471E-002 -0.649231685291659     
  0.755776559815129       -1.07183550526343      -0.948442655577335     
  0.905438577334756       -1.28659368444756       0.696475594774750     
 -0.965671114305578      -0.283281736776048        1.24349873378735     
  0.349418325332999      -5.907993965930006E-002 -0.636021669296670     
 -0.144257362864076       0.409186632753674       0.202122478130975     
  0.645927339686429      -8.715911889583225E-002  0.555939932930515     
 -0.148348148681542       0.350304807591861      -7.386552529760829E-003
  0.598663041668274      -0.113582883531406       0.402497240271952     
   1.82853101212187      -0.895580857492966       -1.92865771132496     
 -0.891315049024469       0.665460353025555       0.242799848893281     
 -0.567823187586036       0.966254857225761       0.764780026055676     
  0.213718605444590       0.299510935013313      -0.416695273976434     
  0.179368068958277      -0.535842451684010       0.205867247259142     
  0.440358218337573       0.888135682789509      -0.891941822165017     
  0.693287361521247       0.899905006947375      -0.939388101148475     
 -0.536883560218553       0.214015399117703       0.575527427934710     
 -0.254242692422002        1.16281504459080       0.870410079060998     
 -0.117183626306177      -0.531336835038631       0.797383230127077     
  0.439272159110578       0.638270282026027       -1.06589037521440     
 -0.777613278082298      -0.434654362217136       3.938088071242832E-002
 -0.454417476722392      -0.249397881131132       0.242545665972059     
 -0.333719629205180       4.234555191155641E-002 -0.967043981384687     
 -0.526439468613507       -1.04926138883392      -0.952890392167121     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9152155805473       -6.84165838787440        41.4993159006871     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.62062443624989       -1.98312724953934       -17.7452141456431     
**************************************************
     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
--------------------------------------------------
  5.015477824707938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06165407724524       0.181661667630248       0.163865309523030     
  3.011561435639941E-002   8.07414056649593      -9.965211564317698E-003
 -2.305860709349061E-002 -2.381189667404291E-002   7.72963410500899     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11351827597375        7.57529991727912       0.649093830688036     
   3.38403962377253        7.29239361829950       0.360752195669554     
   7.26181661482209        3.48260214073871       0.636037282704267     
   6.93774283142369        7.12208138433218        4.63446234884840     
   3.15524903586255        3.14423839952663       0.751328215450164     
   2.79848821266571        7.04124174749673        4.27990480481455     
   6.95566998627894        3.08910407409276        4.43020313655738     
   2.85982159050939        2.84777933121791        4.54233686855745     
  0.991633493469933        1.09349794155044        2.40176874317328     
   5.03282108619438        1.13393300196078        2.59241057221388     
  0.992082166299564        5.16564946180879        2.35054890409340     
   5.28064452168190        5.38126858095178        2.63128029116855     
  0.907179918265022        1.13590478221076        6.31729055515413     
   5.04378093098845        1.12330988404698        6.33679337812517     
   1.10721306633269        5.16865596791282        6.29826291894987     
   4.98157354658810        5.11563490721193        6.44378672058784     
   1.37953151494176       0.960262124348946       0.453396704760416     
  0.784277116122614        7.00122260972367        2.74218878916581     
   6.96632505456218        1.38020441596815        2.33946736984092     
   4.62442011135258        1.35830291143462       0.569464315367124     
   5.50058657433645        7.33725582275673        2.18888828030479     
   3.18504433067827       0.902407736185742        2.59392775036215     
  0.559860152056978        5.49771223608567       0.324420961078930     
   1.16767504381685        3.17127797751782        2.10681353729611     
   7.31489567186862        4.91185670253968        3.01099708758718     
   5.44819099576944        5.05983546201293       0.626861858839041     
   4.75562961927254        3.12572488310163        2.80383439912532     
   2.74514883778342        5.69844366297442        1.97283133432066     
  0.696637393765236        1.41113598671943        4.26588340326792     
  0.778116818344935        6.98497812151483        5.79908701338090     
   7.04391380211013        1.50462503984726        6.66345069584146     
   5.22122474471259       0.825760858249351        4.40567139280298     
   5.26984337156875        7.15633992419292        6.66394901660506     
   2.95397292687211       0.892735547016636        6.08878983425112     
   1.52408042878967        4.71288475293758        4.46379458224043     
   1.48272240979653        3.34593090988889        6.53038961572006     
   7.09784501062505        4.84774005654846        6.02956149316127     
   4.71366095643977        5.64067812608741        4.41538956046813     
   4.79537861160421        3.18910124373059        6.04412965707731     
   3.06194970729023        5.38710047353412        6.46838226660686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.893491412651     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.12685178972700      -0.286932100512537      -0.356893232228034     
  -1.39216190919231       0.290657333656578       0.850192517292103     
  0.173754705692243       0.136023925539900      -0.382129838379244     
  0.283311116051971      -0.621307078908601      -0.829525883462615     
 -0.243757115886700       0.453230062047805      -0.501197749884777     
 -0.129728452279347      -0.392095646160270      -6.767611511944416E-002
 -0.598004907724319       0.196702088260665       0.332238649878702     
  0.658043509486288       0.710009723857290      -0.291558464370671     
  0.203192967243097      -0.448644453157548      -0.742085454858806     
  0.309748257079167       0.773211277000696       -1.14818100862068     
   1.13555426371409       0.132508948363655       0.402500549273085     
 -0.847590034701882       -1.15298984528374       -1.21111440539828     
   1.40330636739963      -0.319876700823473      -0.385738424848559     
 -0.748001380367990       0.920168267392933       0.168870617210336     
  3.860284560028041E-002  -1.24976005224493       -1.29398954986482     
  0.816140304881820       4.891592382189544E-003  -1.43699324325376     
 -0.786682926757529      -0.551427970517513       0.164437158266521     
  -1.11488924872794        1.03315550450615       0.444294922715316     
  0.306244211989199       0.730074859084900      -0.591175339057220     
   1.12682996161941      -0.132547914312685       0.304171879844484     
 -0.928495428765632      -0.142601672705097       0.524781105554295     
  -1.51323522763510      -0.284786376715670       0.874948166125828     
 -0.508071234650066      -0.296035291072180       0.261020719571033     
  0.497352109915475       0.388706017647198      -0.471222593837259     
  -2.06590486635140       0.462634004935794      -0.450862563411381     
 -0.177609036084425      -0.555902435029085       0.548709529728693     
  0.257306207788619      -0.254058481448725      -6.229180664442014E-002
   1.62822498300087      -0.977311645480064       0.239885725559267     
  0.580665842398355      -0.228241902697175        1.56341602107692     
  8.536077071184841E-003  0.448599907348540       0.481213775915027     
  0.325046212410102      -0.175597473657178       0.375744498917191     
  0.464414631845565       0.104559846303369       0.202575646387951     
  0.817092799150793       0.375598573231373      -5.864880371015203E-002
 -0.493783492589531      -0.305267437299928      -0.562070197964543     
 -0.223881154093767        1.03873207139849      -0.467182783792689     
 -0.720791692541056       -1.07456419928153        1.37202516854201     
  0.180832582982403       0.460259157416279       0.454234324178728     
  0.782686255300359       5.726671309788705E-002  0.260319126679167     
  0.110288537980713      -0.267082481424543       0.401195929352722     
 -0.736481883005520        1.01671576601610        1.09858360170157     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.69078111159524       -23.2183412332069        27.6403244619836     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.97706518503646      -0.379000055339853       -20.2992163576770     
**************************************************
     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
--------------------------------------------------
  5.015477824707938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05715610823016       0.185978712258064       0.164873086619793     
  3.019815164792507E-002   8.08596213641243      -2.291672600700319E-002
 -2.308416333498172E-002 -2.383828779902592E-002   7.73820098830025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.10333830483825        7.58892185350309       0.644347532191910     
   3.38009600404451        7.31435106316533       0.360673945588556     
   7.25589118702666        3.47542344226046       0.634501936852102     
   6.92852484140599        7.13595757343534        4.64363811358275     
   3.16821661920609        3.13063688615750       0.756739154142349     
   2.79022316319686        7.03955402914078        4.27441516782544     
   6.94237385020399        3.09611757995114        4.42029671720562     
   2.86537984056112        2.84958284368929        4.54638720644982     
   1.00310037243534        1.11875460443373        2.39857070582358     
   5.00669056126362        1.14948211213727        2.57227468374792     
  0.969021998979271        5.13624055236149        2.33096845519307     
   5.27608206366870        5.41006328046199        2.61117819215751     
  0.915343843747091        1.12974214453995        6.31198119641622     
   5.03539980359759        1.15924087956709        6.34195283174388     
   1.13481937951518        5.16866659559131        6.29885007888281     
   4.96449936503908        5.13421142065928        6.41736485242628     
   1.32903071371212       0.999722090992939       0.445210234338086     
  0.780699805486755        7.01032374821925        2.70100962777636     
   6.97245111682581        1.32606758653229        2.34060340179237     
   4.62597298214960        1.37110920461019       0.591975010324298     
   5.50835019024459        7.32070356895034        2.14409041928994     
   3.17811233440100       0.898346797798016        2.61817797188052     
  0.542170308873365        5.49817949868255       0.320946607106980     
   1.16341970814718        3.17485646470571        2.05678641475037     
   7.30353605834727        4.93338711556083        3.02084198343345     
   5.56102483054277        5.00922227045846       0.588138797672218     
   4.71794626615987        3.17544084769697        2.77858933679170     
   2.72196605539840        5.74639347441478        1.95824953335441     
  0.717873018388480        1.39396824614906        4.29375680141809     
  0.797589322462673        7.00615204054347        5.80514028380029     
   7.04921712656435        1.53960871289030        6.65292490095727     
   5.23912714354735       0.862287678647285        4.40765765544466     
   5.26191922718324        7.19575199309296        6.65945370046459     
   2.91669494787794       0.946885000467468        6.10238272771247     
   1.50489363604773        4.71794113871070        4.47198225426699     
   1.51056503416286        3.29783128763186        6.51413798976411     
   7.06527947169952        4.86719906121356        6.03904762073127     
   4.68086041458454        5.66648688849606        4.45347289773443     
   4.78468896830337        3.18532773367373        5.98357763910606     
   3.01503593355802        5.37738728430928        6.46592734109855     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.640631536065     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.48562916006386      -0.284367814365727      -0.554545281615157     
  -1.48408151703341       0.333625861242750       0.732018756486033     
  0.409223336625346      -0.152939911033998      -0.668669414836050     
  0.392056042257384      -0.504443091112553      -0.912917353656698     
 -0.413105544258607       0.697321093659780      -0.681718183129519     
 -0.390182628808588      -0.170415217967094      -0.208814389706855     
 -0.514782703661865       6.905825956406829E-002  0.543843984990259     
  0.552508410357433       0.682987603052566      -0.416016142099311     
 -7.208894063701610E-002 -0.735205387411147      -0.499407216272232     
  0.943463105413223       0.546440498288373      -0.704910884410052     
   1.48366905047557        1.08386363717547       0.406845815406712     
 -0.916040262674870       -1.41147408775567      -0.850944253938106     
   1.16115025448734      -0.106425481689459      -0.308375177337686     
 -0.633474373768242       0.681379780089847       3.478808021432293E-002
 -0.431651380249067       -1.50859748869340       -1.00460234526336     
   1.03319981863001      -0.131058347103256       -1.05579094776494     
 -0.458045288341572      -0.758229849585126       0.333262886830270     
  -1.19796664500951       0.762213037066307       0.629311668429721     
  0.181498262191207        1.10958575299326      -0.441285011285924     
   1.08459441525742      -0.222991960832276      -3.960066969099794E-002
  -1.34336247727957      -0.139272412070576       0.790245951675364     
  -1.71019829368105      -0.271541258393524       0.652665045961841     
 -0.191940012346159      -0.451053942702221      -2.407849422193338E-002
  0.442183042246453       0.416158692083504      -6.885025530387753E-002
  -2.07499051785771       0.285250059882420      -0.344417589049351     
  -1.08061647432752      -2.431360430468066E-002  0.527682630098016     
  0.383523895520374      -0.140638843444316      -5.250479919596198E-002
   1.74276631148001       -1.20834350773437       0.202110681574186     
  0.407945053241659      -0.103019169834093       0.951129820561086     
 -3.206125778245389E-002  9.498995574501917E-002  0.472681232280740     
  0.302062412217999      -0.259198138676091       0.352984636455349     
  0.358153201565564      -1.852404579618585E-002  0.214257241141964     
  0.576732441702105       0.380487079454182       1.240344513824564E-002
 -0.180351450729893      -0.684154740953060      -0.423932935801788     
 -0.201843580241651        1.00254700528149      -0.592052202518998     
 -0.935278082136775      -0.121483350938181        1.36985188400111     
  0.487839755624079       0.395505602320780       9.382642849899606E-002
   1.03777728475426      -3.455368714991809E-002 -0.375880692897626     
  0.233777131386657      -0.213079241001355       0.653367883987357     
 -0.421434144745916        1.12088789069400        1.23694865630658     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  0.238854339062893       -25.1713407445291        21.5521306682402     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9607709996420        1.01243321577917       -20.2700913695683     
**************************************************
     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
--------------------------------------------------
  5.015477824707938E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05338065235834       0.190317931306349       0.165403627482194     
  3.027698967230135E-002   8.09644852818037      -3.629759464272486E-002
 -2.311363463289670E-002 -2.386872187937199E-002   7.74808026455317     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09599185747956        7.59982491381175       0.638368129008205     
   3.37508974142731        7.33669245811723       0.361088220102679     
   7.25049101700722        3.46673521335803       0.631868922821690     
   6.92064824072096        7.14761860552916        4.65063534533481     
   3.17944750225050        3.11896804564792       0.759953296272144     
   2.78231993671211        7.03599850198193        4.26805113088049     
   6.92802476461389        3.10443425309483        4.41033966660584     
   2.87214273412800        2.85109631084784        4.55001698120828     
   1.01495872198365        1.13952935026770        2.39510918386809     
   4.98531794524443        1.16593669382215        2.54868511578656     
  0.951504803673445        5.10970144499914        2.31466908411123     
   5.26824398821745        5.43132794115574        2.58754046670952     
  0.930751977770916        1.12155962677813        6.30576892797141     
   5.02595274692701        1.19716920877457        6.34843148305641     
   1.15834466740020        5.16292889809483        6.29510633077147     
   4.95246638038904        5.15077118451660        6.38592616357895     
   1.27302235553018        1.02799634207322       0.444790034042463     
  0.764967660820382        7.02642982239784        2.66846051422593     
   6.98059147199829        1.29137273319112        2.33316200556749     
   4.64576888426741        1.38399143716045       0.610263497424386     
   5.49236945390473        7.30546885466129        2.10924599594853     
   3.14678529058854       0.891055690005710        2.64948791275448     
  0.520224602295356        5.49708799365989       0.320309585330734     
   1.16425626889364        3.18491380403737        2.00363313989174     
   7.26662691779718        4.95883956695592        3.02308462085717     
   5.65871820602079        4.95775563130398       0.560197269121648     
   4.68831692820196        3.22442065329374        2.75386326365688     
   2.72343954537691        5.77877552521351        1.94412262121230     
  0.743075325227157        1.37540276600358        4.33214015675269     
  0.814635877458700        7.03232280176919        5.81540873490402     
   7.06032246447320        1.56952293286820        6.64991632353903     
   5.26180198703993       0.895312476223012        4.42081576827839     
   5.26355286179326        7.23537692948673        6.65402982964029     
   2.87719303512041       0.986684250739353        6.11010034591130     
   1.47774167101625        4.74069855990014        4.46478050325606     
   1.52603849749476        3.24665039019728        6.52387144844130     
   7.03151694438001        4.89478195720628        6.04511677384748     
   4.66280296388228        5.68828606750051        4.48892611680411     
   4.78138702397857        3.18193724802890        5.93473948005315     
   2.97670051140238        5.38472010187189        6.48594858484550     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.378052491098     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.72897292807660      -0.298206492802847      -0.664076272029641     
  -1.52014988902244       0.308683920435045       0.639876308283383     
  0.785759111895864      -0.608249819007493      -0.917833943177642     
  0.531966023198032      -0.400757911867360      -0.925638433106672     
 -0.557791917441254       0.970069768981275      -0.831378556687475     
 -0.655990988799210       5.257641966323533E-002 -0.335102638864800     
 -0.412374511800602      -5.144156405217166E-002  0.752224840476834     
  0.324984459450354       0.701775236527368      -0.527110041805327     
 -0.339002772362293      -0.980643748324439      -0.211135627705524     
   1.26055040982355       0.285056649995591      -2.151183833898980E-002
   1.49603539147322        1.93799473966120       0.424550243681212     
  -1.03813121477429       -1.61602028773583      -0.636900496992596     
  0.667743348487939       7.393382206995194E-002 -5.630498314972686E-002
 -0.388156703336886       0.344924133936380      -9.322891686512309E-002
  -1.23116296229890       -1.42578250224261      -0.592647563608452     
   1.17889818551689      -0.182935716095732      -0.538473355405373     
 -9.478963602057333E-002 -0.940362818691423       0.409770561024839     
  -1.11141312278474       0.343494410485160       0.705808633464172     
  8.598881248787563E-002   1.35398729339751      -0.216615615945534     
  0.886074780358055      -0.288379688783210      -0.499651824524825     
  -1.47954334622638      -0.252746818668955       0.856273360358836     
  -1.49586639911008      -0.127782127263508       0.376700549677796     
  0.160233846408695      -0.553662775714899      -0.205667789820141     
  0.376217344975417       0.435062512718117       0.402503552953665     
  -1.58217374504769       0.146778891157331      -0.311933885970680     
  -2.07967440876033       0.670232181178072       0.443281112141777     
  0.399068619556114       0.106105579249166       4.091650577152215E-002
   1.53604788152201       -1.36849044457158       0.262306630522060     
  0.216186858289361       9.186945793118109E-002  0.144312779324308     
 -6.444892437350515E-002 -0.260201246521478       0.445466682040620     
  0.225932208017251      -0.328627181855715       0.263785671619657     
  0.206411380638701      -4.975528061238969E-002  0.182227724520482     
  0.318963837080961       0.475905957747976       8.968904290880250E-002
  0.330274914888724      -0.981031233280416      -0.267072501949047     
 -9.818037657768709E-003  0.723801391957573      -0.558687628213891     
 -0.956465329007582       0.758156400754411        1.08940930954483     
  0.505869949756143       0.274964120444772      -0.296962083951274     
   1.15773097776156      -0.137036545908377      -0.894338925911969     
  0.271293424754084      -0.254348769116772       0.849386524233794     
  0.380732156233826        1.05041835895481        1.20401171849449     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.99178779692503       -24.3806703429725        14.6635478331916     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.3227819194531        3.46556254873996       -17.3411917889839     
**************************************************
     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
--------------------------------------------------
  5.203275964283989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04873908716396       0.194222628548997       0.165763187160919     
  3.035506619768300E-002   8.10758068713130      -4.861247220573028E-002
 -2.314285024496032E-002 -2.389889192099016E-002   7.75787383059520     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09218686498536        7.60878590346719       0.633382431893084     
   3.36710196582671        7.36115840514821       0.362780142986851     
   7.24573979092796        3.45714441983103       0.627264416160815     
   6.91172923515428        7.15824137387152        4.65681446352073     
   3.18946277363457        3.11061678069622       0.761885745554758     
   2.77420587657856        7.03231170554648        4.26168133786668     
   6.91121334240313        3.11361157147748        4.40097441658448     
   2.87869527181092        2.85443659179895        4.55317772020894     
   1.02711039175263        1.15473989515859        2.39132382295894     
   4.96878758871259        1.18338377846228        2.52501161506604     
  0.940375737583578        5.09033812526764        2.30150530354392     
   5.25592850419480        5.44528808921136        2.56238540633973     
  0.949587047139734        1.11174681736990        6.29892238851686     
   5.01517897046977        1.23767224160291        6.35597317945480     
   1.17314399225269        5.15101991435882        6.29053478277054     
   4.94613030633132        5.16657134259273        6.35274350391135     
   1.21732716300957        1.04229921018977       0.447520609151242     
  0.732460247080727        7.04997873226357        2.64796549757884     
   6.98493294829496        1.27769013360081        2.32609430886065     
   4.67756865534944        1.39394244955992       0.622089889385069     
   5.45315297477219        7.29086224587528        2.08892693182271     
   3.09528898674906       0.882994035448681        2.68639336240022     
  0.496748000039357        5.49243990209887       0.326032740228058     
   1.16939405224885        3.20349820138089        1.95368677526804     
   7.20679174300747        4.98667481057879        3.02044369312621     
   5.72147354530382        4.91711719707181       0.543793582815724     
   4.66507350552843        3.27579864477876        2.72717939902299     
   2.74743241102637        5.79191233900993        1.93202615327322     
  0.772096706261084        1.35825596216512        4.37276724932835     
  0.831696006345778        7.06128202115340        5.83238801966163     
   7.07756240050510        1.59566389690023        6.65243771491519     
   5.28496298366025       0.929678952118938        4.43601661252705     
   5.26622540247611        7.27727607608744        6.65035108910527     
   2.84449590716546        1.00941518557317        6.11535390117119     
   1.44696299683934        4.77500266566905        4.44381876525390     
   1.52647066314797        3.19773484777558        6.55140637701591     
   6.99805215424068        4.92729576385424        6.04476232064026     
   4.65506135094578        5.70697942756081        4.51286979041242     
   4.78001437058605        3.17969120674796        5.89944307465841     
   2.95679058551229        5.41054450484181        6.52265283849939     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.139315950386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.70907108521000      -0.297797227149070      -0.601171296080225     
  -1.45324306481566       0.215877352978852       0.556695051532087     
   1.14053286408678       -1.09384780932851       -1.03441687113301     
  0.614012593069003      -0.308958057610385      -0.946271417808482     
 -0.593675391595908        1.24897696289770      -0.919647079199938     
 -0.824194516901368       0.247373773531795      -0.439103264692822     
 -0.299876680513157      -0.159420261408379       0.864649673752627     
  8.273696094059781E-002  0.690269095059638      -0.637631081816789     
 -0.598806392590425       -1.17009411769324       7.495765073995841E-002
   1.30365394349995       9.513937990087672E-003  0.727127312877917     
   1.20453162453923        2.60294356303699       0.487390634977199     
  -1.20200088800567       -1.80017116116825      -0.539326689310048     
  6.260641498588163E-002  0.202377842541738       0.315072869405712     
 -5.136770402507724E-002 -0.106511593500204      -0.185890780153497     
  -1.82298348794353       -1.10790740225927      -0.191742233471021     
   1.25103677207096      -0.183730726391670       8.772212193080899E-002
  0.248575647265030       -1.07665763269452       0.366805157938544     
 -0.856503292604217      -0.151850197661831       0.673770925309970     
  5.993773258422482E-002   1.47235854806616      -2.318216208263458E-002
  0.583485543067590      -0.271796432679095      -0.863053528632401     
  -1.31231081794667      -0.219273120557144       0.698686371178539     
 -0.968605254836907       0.100975412063534       5.444207073442913E-002
  0.475846085384732      -0.603882682584773      -0.436471625965908     
  0.296577428467456       0.386637629336463       0.816532833088836     
 -0.761004516175968       1.609121946096306E-002 -0.317743955155426     
  -2.90536131700049        1.32149434145151       0.321178017909766     
  0.338643327983559       0.255478547909561       0.194318877784390     
   1.12429650677575       -1.38109227818024       0.377851829155940     
  5.537952995818487E-003  0.325995138612520      -0.602899444594097     
 -0.119451063875143      -0.567632242070936       0.426084402873683     
  4.148804772187231E-002 -0.387429967827912       0.133580233902991     
  4.442797823508178E-002 -4.478125396874193E-002  4.893237190957765E-002
  0.131695175914876       0.491966835840819       0.145148450165801     
  0.974093598776010       -1.14364426757500      -0.145448404956314     
  0.238999863475029       0.362070895357231      -0.279034303510241     
 -0.850647763999163        1.50184424855709       0.655066502700758     
  0.589052197177680       0.174495478729728      -0.571572308135792     
   1.10913030349551      -0.166328359166488       -1.27309346109238     
  0.243367099277040      -0.168370648634285       0.977729912708877     
  0.772391362578935       0.785136787346951       0.971651988563811     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.71671421539070       -23.2340068160464        9.60114559957606     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.3784949174404        5.02006362876975       -13.3250414845966     
**************************************************
     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
--------------------------------------------------
  5.203275964283989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04395546736570       0.195817473179424       0.167678647849220     
  3.042637414287251E-002   8.11665023340562      -6.123598574283366E-002
 -2.316895622571827E-002 -2.392585074437424E-002   7.76662499576054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.09175195926968        7.61222055796820       0.627453811007358     
   3.35741920209147        7.38424625922347       0.364945751059529     
   7.24378828279843        3.44244523298203       0.621846897292609     
   6.90359100751826        7.16486963058721        4.66215697648745     
   3.19906057304335        3.10320690085145       0.762954825342909     
   2.76497119658212        7.02681839368621        4.25551129426916     
   6.89260417617843        3.12023994837296        4.39343026214706     
   2.88593604366692        2.85845745833880        4.55677705994683     
   1.03678308694857        1.16226986956654        2.38855470150157     
   4.95736773283662        1.19660478800074        2.50405369423559     
  0.934467822672837        5.08005991707748        2.29126562265799     
   5.23939292763715        5.44585698774709        2.53401628143825     
  0.969862243941805        1.10166575883706        6.29229241776555     
   5.00475996842669        1.27761553293825        6.36521442629489     
   1.17841895701459        5.13227421824559        6.28408150972717     
   4.94439428603157        5.17935179089719        6.32037819097043     
   1.16514122547671        1.04096405566203       0.453081935052910     
  0.688549115823197        7.07502351113551        2.63536386748875     
   6.98036692237421        1.28148584364258        2.31879298357195     
   4.72087859111502        1.39628103181419       0.621978101308577     
   5.39299250429205        7.27674749665151        2.07717605291502     
   3.03023708092122       0.875198019403915        2.72669300505664     
  0.475181181069632        5.48029710798054       0.334938925704098     
   1.17527258520878        3.22248499245128        1.91401511528363     
   7.13646358498465        5.01028938493540        3.00871295190016     
   5.73646765160273        4.89221899753405       0.535230033568769     
   4.64959744749812        3.32813124208541        2.70326510424769     
   2.78529710232222        5.78087778352593        1.92237823264744     
  0.803510836237398        1.34603431098041        4.40711174340966     
  0.846735876355107        7.08760362530767        5.85819429432785     
   7.09506082365259        1.61635416212844        6.66214671101715     
   5.30837857087396       0.963964331838951        4.45410170754554     
   5.26961213263255        7.31933513595621        6.64979160973457     
   2.82525197041258        1.00907128883888        6.12121333866207     
   1.41820938712768        4.81613086311025        4.40806920668042     
   1.51579564798968        3.16311435665693        6.59331126296134     
   6.96627920322825        4.95699290190254        6.03420076417901     
   4.65867752787870        5.71927871255586        4.52018338152604     
   4.77860338196558        3.17925504202327        5.87236691168985     
   2.95847198240617        5.44586451870988        6.56847874284455     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.030102659526     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.47297516494189      -0.290340331024898      -0.400565356389182     
  -1.31556095839621       3.921923502603577E-002  0.491879021877952     
   1.21441507064577       -1.26426455311959       -1.02443434401401     
  0.596135810262629      -0.236694921287828      -0.984756659714786     
 -0.541711029901954        1.50788991695787      -0.923141372163506     
 -0.826238400113472       0.350469816188984      -0.505572909906201     
 -0.204663032940417      -0.224365327750861       0.852520331044574     
 -0.134625845631016       0.642854636949990      -0.762143614760884     
 -0.885088136517781       -1.27392968453113       0.326975329780687     
   1.25333085100617      -0.207633016844602        1.39874061154438     
  0.868291941210669        2.94646196961706       0.509807959327816     
  -1.41982633909464       -1.86494806726827      -0.515344379428513     
 -0.524761483582521       0.284480039910233       0.746004886760551     
  0.306999705548511      -0.642858054456528      -0.243768874278567     
  -1.89524363395288      -0.616053108344985       0.204942353017158     
   1.24490117703403      -0.143215658645892       0.731720428094965     
  0.537964125089752       -1.13931823792316       0.139617618757757     
 -0.536296555975767      -0.550945985944684       0.583381022855318     
  0.102342806299083        1.49078531426138       0.118088733184171     
  0.190670886110823      -0.118339646334490       -1.10433704577157     
 -0.945834756961077      -0.129385575286659       0.439018685338525     
 -0.248818844067202       0.343337304990711      -0.277473691248453     
  0.679903476793603      -0.606768576086237      -0.684315139728632     
  0.212737848241817       0.271878087744383        1.08897569370844     
  2.804916137028394E-002 -0.109600510566476      -0.274152653173729     
  -3.19912983558847        1.58750401787251       0.183656295650792     
  0.232891107362031       0.240569771135684       0.358154679866581     
  0.699420219455677       -1.23256134734658       0.494138957451427     
 -0.210326173402462       0.539580526220836       -1.06678364551047     
 -0.215336512621272      -0.725096327638194       0.374443125648748     
 -9.293961357870548E-002 -0.413337599334160      -2.815664570710679E-002
 -9.551725388757465E-002 -4.351360125934338E-002 -8.160463251214876E-002
  2.917595024993495E-002  0.453718563368241       0.134224739896646     
   1.51873780855857       -1.09893197506655      -7.723080959234992E-002
  0.451131396034736       1.227257279551394E-002  0.172484126507218     
 -0.714493084215258        1.86594508181733       0.153629404489398     
  0.746771407760727       8.536633898787162E-002 -0.654551853830517     
  0.899782269595647      -8.644895295401045E-002  -1.54221679124250     
  0.176747175809512      -2.432717382359186E-002   1.05921058369419     
  0.569212685038097       0.389323740186520       0.580177613503972     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
 -2.207155886520312E-002  -24.8892280494713        6.45685865363634     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.9794855080445        5.92658412372569       -9.47666776666614     
**************************************************
     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
--------------------------------------------------
  5.203275964283989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95138047617758       7.826908480765943E-002 -2.684676026159242E-003
  2.948685017752811E-002   8.11524171372583       0.253158702450550     
 -2.364925966871813E-002 -2.442184496906551E-002   7.92763081255882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.14056456836114        6.94612021213678       0.642935824469055     
   2.97813631654865        7.12907239091167       0.584418680764783     
   7.18340364051746        2.96641565181255       0.603459535047170     
   6.79236154379591        6.71007047454303        4.56675116086238     
   3.29575403234305        3.01036648856140       0.569990258348836     
   2.87084630826425        6.64375391582914        4.72862791886886     
   6.86827002487673        2.90525824854096        4.51100903080170     
   2.88204524132458        2.56942476906312        4.38304238292503     
   1.01333307665102       0.613928564921530        2.52888518934414     
   5.01210379752717       0.830823039471915        2.53978333141412     
   1.12571228999033        4.79713787467382        2.43164318201162     
   5.07934299752751        4.85643528361396        2.42995089560208     
  0.888406077074471       0.580570287329236        6.39005845452392     
   5.05741182224314       0.901601683732148        6.40338092518604     
  0.984495314798510        4.65767257501516        6.52224349814311     
   4.99165901291469        4.88468684373474        6.52315781842404     
   1.01623910428811       0.307586453402784       0.485362338087721     
  0.878093698683359        6.61324573407292        2.95907320756164     
   7.10144213003370        1.08077489070979        2.20518570294216     
   4.30167246573798       0.929290850283059       0.760826947998787     
   5.32394431589325        6.81573634483427        2.22703174481981     
   2.83669599307675       0.375541353067549        3.05955775497308     
  0.645669465041480        4.97183144441466       0.485207270681082     
   1.48695176989319        2.71812278336403        2.16775239817398     
   6.91395766075306        4.61267921199347        2.72487591243412     
   5.40247480493729        4.47140951216997       0.484026517031918     
   4.70409975101709        2.95691548142787        2.89742633039751     
   3.12840781922610        5.13359907250531        2.08008612295667     
  0.698546062269187        1.21441833350828        4.40377993571777     
  0.758478831089655        6.60995847404051        6.12597779619442     
   7.03906453280838        1.12922622155160        6.81059846144283     
   5.40288718406425       0.760980596749042        4.46526840994657     
   5.38965692085937        7.03444891632936        6.63063710649978     
   2.77550275736058       0.309145817198020        6.07103750087351     
   1.28847645923777        4.35148451366238        4.71937682534892     
   1.29120223067089        2.69294836076576        6.99796514593146     
   6.87862640621104        4.54248993683723        6.15703443415619     
   4.96191757492266        5.26884148905702        4.56477679167926     
   4.74892099824098        2.91085906371726        6.18765529469692     
   3.06512283368398        5.07443337818633        6.85770351782702     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.408466092857     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.751561749032868       0.334427408209886      -6.687753900215619E-002
  0.930132625724846      -0.926860642607130       0.465551271573387     
   1.60870316843434       -1.05528906123896      -0.427047105685017     
  0.700023428767808       0.534005232892982      -8.583913933350040E-002
  -1.55509493125905       0.676927100657358      -0.530861719869506     
 -0.404634428514387      -0.294583903096864      -0.295945203082677     
 -0.137831542865499      -0.929520883870954      -0.292891711538177     
 -0.665213587485328      -0.588517425122846       0.802579856759012     
 -0.623916928537144       0.914460463489177       0.283624625374476     
 -8.461321677922500E-002 -0.401758799763754       0.450411192133687     
  0.318599160387392      -0.762131078270407       0.808150410191219     
  -1.09109831037638       0.889932364898153       0.757148230429738     
  0.331490826155590        1.51686524304373      -0.446315192410135     
 -0.229967812448721      -0.544533850812943      -0.105033021674548     
  0.350844613234230      -0.248705983020680       0.535496031292814     
  0.403217482752287      -0.251513562337612      -0.357339687446244     
  0.894003991327397      -0.865379843631796      -6.900461880590808E-002
 -0.401170712728286       9.590419825156407E-002 -0.125922324085241     
  -1.02837710928818      -0.141430484414463      -0.204267471536939     
  0.922030658758959       0.307992737463752       -1.06440610336488     
  0.262328285030505      -0.147760015152663       0.236889231276657     
  0.933221955774464       0.356181335255635      -0.729106233476594     
 -0.139856102597191       0.458786893169948      -0.250616129305714     
 -0.177865684297053        1.43627847291357       0.192815881379839     
   1.15394775296646      -0.286771150958380       0.129598023233971     
 -0.638047342732487       0.492723050715464       3.044277336442682E-002
  0.270855578817025      -0.131116777657306      -0.752587871822311     
 -6.956500981217016E-003 -0.190613079960747       0.407480320938259     
 -4.909123326870168E-002 -0.325994394316732       0.706168917846264     
 -0.331083168678569       7.382275481042472E-002  0.450266223533573     
 -0.718416583325411      -0.103730291277239      -3.395030862850802E-002
 -0.104553356271676      -0.217406226176041       -1.24066784029091     
 -0.297218128859002      -0.785546843769033        1.11869396740520     
  0.564387415447505       0.325689556369358       0.514487681117439     
  0.348582359264603      -0.229493718064923       -1.07993535862857     
  3.511143088960008E-002   1.23345960242468      -0.380710298830463     
  8.412193241780040E-002  0.401291070067354       0.541807106453706     
  -1.19439331940126      -0.259159969780421      -0.130117151716686     
 -0.338231337212133      -0.909179195748202       0.207796766712844     
  0.854680075497459       0.589740697267336       2.006968025692538E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9946643494760       -39.1051348620184       -17.7369738797958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.01305797695720       -14.3056707567635        1.19532266494097     
**************************************************
     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
--------------------------------------------------
  5.203275964283989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93354732845745       7.457636226411009E-002  7.746005704139618E-003
  2.947124715704542E-002   8.11316590164638       0.255806408495941     
 -2.365069872017841E-002 -2.442333103215140E-002   7.92811320688489     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.12954695663770        6.92102825221671       0.663802995015014     
   2.97434724216680        7.13628117682361       0.591955618060702     
   7.16975466240718        2.95402940018780       0.629555712449243     
   6.76818503855849        6.70050025714955        4.56755501920610     
   3.28453941842359        3.00589418002331       0.563320354621400     
   2.86959194006988        6.63568923588992        4.74813261970635     
   6.84408685750187        2.89345926453023        4.52019336265366     
   2.87218675257390        2.57238661580545        4.38650172764112     
  0.998483221780689       0.631594061268560        2.56206002024431     
   5.01965370003950       0.811196765114946        2.55630400807930     
   1.12231258155341        4.79414692955288        2.40192246185278     
   5.08341178572225        4.82405982241141        2.43804852232274     
  0.892319541771030       0.562801396798475        6.40294628445567     
   5.04403152485383       0.896653256451245        6.41792014671792     
  0.986327836524035        4.66798732690013        6.53221238758418     
   4.97923461559247        4.88683020865385        6.50172084876197     
  0.984550996857494       0.280637644814090       0.454930928430611     
  0.839847238100939        6.58515993436570        2.95965603250835     
   7.10804481062562        1.06616643300922        2.23517787923791     
   4.29516863346070       0.965934162308961       0.739461777043139     
   5.35726498260204        6.79110861944529        2.27453360502859     
   2.82967108817605       0.354206316859208        3.06777726794558     
  0.639717757078960        4.96853536131085       0.520880577746166     
   1.49345994906246        2.76258310784637        2.15637357473775     
   6.89219903731908        4.62670002734370        2.73676937744444     
   5.42204837022242        4.48264617108580       0.505264361250250     
   4.66712543399177        2.96774019021968        2.92095144264232     
   3.14375668430494        5.11670873764066        2.09804281975779     
  0.730467767388203        1.17255646098174        4.36125854675227     
  0.801311640615645        6.62977757299790        6.13758203134605     
   7.03927604773861        1.06289728151718        6.77514668613466     
   5.41427236874400       0.723241209634162        4.50633561042876     
   5.36538521965610        7.05896091826995        6.59463390985454     
   2.79182617801989       0.300303352929967        6.09009209915023     
   1.28030382586487        4.34250550613046        4.72312087476186     
   1.30923651061170        2.73899038188288        7.06906428911212     
   6.84482205295350        4.56397025724705        6.18401326792865     
   4.96503941040487        5.24667483849942        4.55165032897479     
   4.71441129025248        2.90285045610026        6.19289456627836     
   3.11861653929462        5.08978567540526        6.85577908033135     
==================================================
     Total energy (eV)
--------------------------------------------------
  -327.176624811851     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.984366673027172       0.347994302122580      -0.178384941797412     
   1.02320187377243      -0.911780029699665       0.470598850005110     
   1.53870451145770       -1.08939096175415      -0.657923722571622     
  0.864125723931891       0.585850889770166       2.309835748882221E-002
  -1.25624604557003       0.927722422582632      -0.523882910222991     
 -0.312341655027998      -0.241776729225755      -0.371661670170708     
 -0.118571662731243      -0.773184665676811      -5.939281024607990E-002
 -0.552053178796564      -0.610415253532629       0.837308631968724     
 -9.195313348934267E-002  0.384094676148179      -0.327657662322127     
 -0.271538822681535      -0.380363667430104       0.292401911678808     
  0.532005209147157      -0.700962272461562        1.31771071932200     
  -1.44318181250114        1.28772927168848       0.753361756743554     
  0.598656826425631        1.35449687020768      -0.665825158066641     
 -0.357968579223851      -0.597376759763942      -0.218679841320252     
  0.343492733696175      -0.209116428496793       0.610069170524158     
  0.612697917331520      -0.288885692416356       9.541065917182416E-002
   1.11732743032991      -0.668693021544900       0.445076221101702     
 -0.160933944359026      -7.427786474145270E-002 -0.355874848710141     
  -1.41288685966779       0.139212114342149      -0.287233506597195     
   1.08615019701168      -0.177254287347737      -0.989324315293433     
  7.206921724080938E-002 -6.576597937301426E-002  6.209809253076529E-002
  0.964286683531445       0.448851649080699      -0.891106630271485     
 -2.661987036313725E-002  0.547515488582804      -0.511288257157074     
 -0.437567786739217        1.37044363459676       0.325044853494763     
   1.40368201192169      -0.770491856982498       0.220653537735574     
 -0.710984252054878       0.422950857750835      -2.329858723730839E-002
  0.616248815691436      -0.226701959524628      -0.729327957918640     
 -0.136521392249107       1.848127623079354E-002  0.277892743501749     
 -0.353167695359695       0.166124596481903        1.37238942140890     
 -0.462939445255214      -0.256136151828213       0.424439343825853     
 -0.858664843408125       0.413178498192604       0.194984878871825     
 -0.136245947176445       0.222709847006632       -1.38149758048786     
 -0.347541334093472       -1.07058119797997        1.42101494619586     
  0.441336502441731       0.466426788475754       0.530429927672218     
  0.301559532813686      -0.275212644260953       -1.09121123645478     
 -0.273092841803928       0.857042129218301      -0.790498503209552     
  0.225602323997257       0.108795404674132       0.264695318214429     
  -1.31663877063169      -0.344933770932615      -0.143413108620394     
 -0.115264199088429       -1.00183093807644       0.144244752549169     
  0.384674254838172       0.654469773786213       0.120442612527296     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   5.93949673034595       -34.5659792694038       -13.9139530330704     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.43888222684523       -16.0199043858650       0.633111996101003     
**************************************************
     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
--------------------------------------------------
  5.203275964283989E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91457207986933       7.060767931189733E-002  1.753226813779081E-002
  2.944632502562799E-002   8.10895177536186       0.258908838785598     
 -2.365287605389786E-002 -2.442557949596675E-002   7.92884308586608     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.11524306760372        6.89535408854213       0.683177577998475     
   2.97263011463821        7.13965446465250       0.599974616270551     
   7.15755682909309        2.93857107629886       0.653969848464767     
   6.74504012354418        6.69015845288372        4.56703317791904     
   3.27016474246624        3.00178196448587       0.555260506811494     
   2.86745084917901        6.62686247428667        4.76689170660022     
   6.81935944477993        2.87795870191815        4.52904788825194     
   2.85950930701027        2.57335966646533        4.39199391271602     
  0.983827339535869       0.649227840338894        2.59275877610418     
   5.02472435409388       0.790631894790219        2.57305012347468     
   1.12077201091918        4.78316903577383        2.38010960043466     
   5.08044953170462        4.79620161004371        2.45235055797206     
  0.900079969751464       0.550096512799035        6.41427413145918     
   5.02791582303236       0.886501849247405        6.43123026840023     
  0.988716931288870        4.67672945246640        6.54697396549328     
   4.96988204553114        4.88684966784577        6.48092774340970     
  0.967844685072394       0.242938679345433       0.432742215954804     
  0.799251109807651        6.56508125380831        2.95686265521801     
   7.09674543759369        1.05478271057035        2.26271464132006     
   4.30156622030029        1.00215153430696       0.710836469442196     
   5.39098413630479        6.76593913926734        2.32299496192337     
   2.83154331615554       0.336911434398835        3.06428910759659     
  0.634467419320772        4.96919318395983       0.548971793948672     
   1.48998763711802        2.82070565435500        2.15211534559999     
   6.88483918167668        4.62893502369047        2.75065930452190     
   5.42744958896337        4.49865553410404       0.530219190179320     
   4.63879464834039        2.97163970628032        2.93316674906065     
   3.16052186419447        5.09918773654655        2.11887858029216     
  0.753628703543842        1.13458415831672        4.33904044150471     
  0.838265063941059        6.64628115219793        6.16024150002801     
   7.02394873049932        1.00467496849459        6.74287626578797     
   5.42331534083890       0.690014261845567        4.52746568777212     
   5.33863916403123        7.06608384436279        6.57472529206126     
   2.81539767562558       0.301892873573669        6.11946583631537     
   1.27713415116201        4.32818179386891        4.70776876223034     
   1.32213161750377        2.79138890574282        7.12499127641019     
   6.82222580406549        4.58524210519975        6.21812803234298     
   4.95067692219044        5.21568525788762        4.53864848246676     
   4.67310202642358        2.87005766487171        6.19466807055596     
   3.17018403361925        5.10702098140086        6.85293017341998     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.973278499776     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.20488347401060       0.325014429284619      -0.252241508815550     
   1.15312628689064      -0.932543910389964       0.493445787293800     
   1.30675989426428      -0.938648390890182      -0.781682429455876     
  0.998393362959054       0.533846346724479       0.132302682904297     
 -0.846033024068730        1.15514135737160      -0.437645655084988     
 -0.254347573276259      -0.174685768510766      -0.457030443899340     
 -0.137315471587856      -0.564953065402119       0.115673356106212     
 -0.360193484430913      -0.559741436177392       0.832411055033466     
  0.443128620963289      -0.215361867099644       -1.08016468914166     
 -0.490600892526129      -0.307000550479622       5.462211610230020E-002
  0.631681392319309      -0.472670090309450        1.84116113640612     
  -1.51645647759177        1.54433811521671       0.690425491158871     
  0.667896676714424        1.21237718062303      -0.816348664519202     
 -0.473634190813106      -0.640041182213876      -0.325796378246468     
  0.350165787415346      -0.136055424249957       0.391324660894513     
  0.875365589331727      -0.365779966858884       0.486606465742175     
   1.19597594308121      -0.292250080949063       0.791086580197327     
  8.966665592303780E-002 -0.132577483277700      -0.485170297077029     
  -1.55034985995178       0.374099474067831      -0.366604385368300     
   1.22196595690637      -0.629272320912846      -0.764471035888210     
 -0.140915750945359       9.403635669252620E-002 -5.521638126902859E-002
  0.877485125083246       0.539498185038156      -0.991740212542227     
  8.875528354239676E-002  0.579338557244547      -0.734289568063297     
 -0.626283782302198       0.987416151258672       0.380852063793571     
   1.36037145771227       -1.15773863070335       0.281180182327806     
 -0.650242519802906       0.228495812006869      -6.412934033417793E-002
  0.831377658827422      -0.400953984128456      -0.670162740482862     
 -0.287911232971521       0.221505320419870       0.153257406015873     
 -0.556965257521391       0.568803043838481        2.08314731091978     
 -0.516158154297885      -0.613515442579805       0.329354499181391     
 -0.766152083344603       0.771711906324418       0.384352874411870     
 -0.188193558136506       0.536959151912933       -1.42931908908968     
 -0.371247801739348       -1.27296382982856        1.57143086542334     
  0.292529937066389       0.548726034280391       0.434146407541725     
  0.234907967897969      -0.216846284347049      -0.792458254983509     
 -0.564838573721382       0.470979302000062       -1.10966302606252     
  0.294693358751489      -0.180958030243496      -3.306536431697783E-002
  -1.25781668475835      -0.359957060189943      -0.136132662945250     
  0.115390314383371      -0.808904962691110       0.107352647756096     
 -0.288803387338376       0.677510297468776       0.247673382132962     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.7257485006139       -28.1816596507260       -8.87141190669825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.916925796105496       -17.2012461448807      -0.627097537705382     
**************************************************
     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
--------------------------------------------------
  5.220781702780398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.78877610646630       7.284677009242091E-002  0.165085555296939     
  2.893932512724943E-002   7.77061026201068       5.268473806678917E-003
 -2.464646873028259E-002 -2.545163133476630E-002   8.26191211361706     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.71529541178055        5.63070727492488       0.831156206265429     
   2.70394103259849        5.44509665465938       0.778339828817170     
   6.77156212145611        1.72512603903703       0.856670409890725     
   6.57669769187930        5.37405473513782        4.86239093057016     
   2.86862568373015        1.69479072325958       0.675226821460504     
   2.58627613604960        5.58381167720824        4.99546662738824     
   6.31438649861511        1.47987693372706        5.02583980026018     
   2.58623479977726        1.41296609722267        4.97065944631788     
  0.912381206227132        7.43126376153400        2.73201847399587     
   4.80794022827396        7.51349662653733        2.71531949552739     
  0.781238375581981        3.47033748271452        2.76181107699463     
   4.70474645471965        3.60304678445944        2.72515244481624     
  0.770058573116045        7.38379983405418        7.12829376150592     
   4.67035459559864        7.24299387658412        7.19575098234016     
  0.738232822179439        3.47322129519413        6.73559098151349     
   4.58695730594394        3.56507258906171        6.84621462731514     
   1.04080899471509        7.55956450045599       0.854929058009767     
  0.608392537970756        5.44017420498065        3.00471478588611     
   6.66630227182249       0.257210215873581        2.88006949492849     
   4.23356015181119        7.62246631980266       0.694542140657640     
   5.03156715102502        5.54515887504078        2.48854312220467     
   2.95222875514294        7.20809099303137        3.16337829635732     
  0.516285041055677        3.88568797176285       0.428705339749289     
  0.971512076183173        1.64760775854067        2.23484777231338     
   6.56791321357779        3.34281008227580        3.01545398193296     
   5.02153209857156        3.06135322850450       0.691562362305400     
   4.52759869383237        1.68680498558498        3.22573056375325     
   2.82853189257225        3.60921743987573        2.26104235171944     
  0.649947892331897        7.64434160123834        4.75924411264938     
  0.468504813042734        5.36375427892223        6.46655142175175     
   6.73288567616378        7.72241794652677        7.53035020325909     
   4.94993762085439        6.94388301012045        5.37770371818609     
   4.91163706805234        5.36927154860487        7.59463086472921     
   2.65035382903945        7.20082164265187        6.83986919659776     
   1.22130145043517        3.27455765549031        4.77335008309099     
  0.990155448607137        1.72941712283637        7.09104529181365     
   6.60285391783026        3.34530213082690        6.52932836131219     
   4.48114122099494        3.89159523311243        4.90847308543697     
   4.38840430312947        1.62183287323700        6.65225070178733     
   2.69373875628925        4.07439055497588        7.18406325926523     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.777684926950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.305840554926136      -0.634909625364139      -3.669638783657095E-002
  0.505651281768434       0.684004593177316       0.222767445231453     
   1.23887720136690       0.371346639855821       0.448249378705619     
  0.174017094340958      -0.478433990128244       8.452546183695098E-002
 -0.911715378124732       0.598325957798017      -0.157677999230483     
  1.220686015406068E-002 -0.690824710863455      -0.190410290863066     
  0.504613799403925       5.358981689904298E-002 -0.457083783468756     
  0.263329495676340       2.954651706557284E-002 -0.513568018922667     
 -0.678496625211370       0.897137926257695        1.43792430753994     
 -0.646307829618442       0.501483456179779       0.887824985773388     
  0.341681216835780      -5.838750623194458E-003 -0.343040508715895     
  6.283904097303984E-002 -0.789340657492639       0.559803685928582     
  0.456665360550916       0.137219959394173       -1.26157093994648     
  6.775279401292181E-002   1.07458404438159       -1.00549913036050     
 -0.205860438073282        1.91131399719891       0.432316583468596     
  0.933890867132732       3.088182734948045E-002  0.947156682956536     
  0.325868526162969       -2.31838354511856      -0.792454671241129     
  0.179985969228522      -0.100884442090894      -0.408288466916435     
 -0.823464208839236       -1.58780276968966      -0.839722415478292     
  0.824651956608335      -8.293197852494835E-002  0.933869115084722     
  1.545774461083533E-002  0.106669367837357       0.131534477633276     
 -0.723333803916451       2.266973889577179E-003  8.913369035951892E-002
 -0.203991689779932      -3.572834989349656E-002  0.562571405756713     
  0.589248588309587        1.06142130294151        1.05991533402790     
  0.944094429252321       0.336465484349267       0.635618636219481     
  -1.17394685430241       0.921738182385340      -0.120854345761586     
 -0.715657206800419      -0.934100656407752       0.230230769352399     
 -0.492184630254573       0.690200736746770       0.228287420607352     
  0.253153396451208       0.220845394640085      -0.228118192671139     
  4.409531024236041E-002  0.775708936631197      -0.115769559236257     
  -1.38751211325399      -0.621433038522485      -0.226805757690727     
  0.111695408895943       0.482868085646146       -1.03912618714702     
 -6.728055012055789E-002  0.219880405133048      -0.175878954600530     
  4.580955529758517E-002 -0.279977575160527      -0.314907905296192     
 -9.933994637757237E-002  0.147041335105503       0.381013767993942     
  0.740116010565733       -1.30485664291745       0.142740863215614     
 -0.551729856829061      -0.199902693361245      -0.327275030770266     
 -0.363437463998930       0.381944996082845      -2.032007076581596E-002
 -0.375904644774445      -0.350647106981082      -0.232787017626947     
  0.480129363658296       -1.22451596892098      -0.596025321285860     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.6426283572524        25.4526520930997       -12.5642976460392     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.4313437224195        6.91028882838439       -4.48861051474882     
**************************************************
     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
--------------------------------------------------
  5.220781702780398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79323025123307       6.942599158553706E-002  0.164943377197885     
  2.888151854286605E-002   7.76466032096833       1.726034325494669E-002
 -2.462548927040618E-002 -2.542996650787729E-002   8.25487944473556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.73575714922756        5.61128059961725       0.838787682350475     
   2.71358094956972        5.42867442328490       0.796358088660657     
   6.78081409051295        1.73553864252414       0.856431027481721     
   6.57806675894062        5.35228087116880        4.87499259430358     
   2.85637591682625        1.68043427916745       0.689958796450117     
   2.58095963939774        5.57305619529243        4.98847546885795     
   6.30911770598137        1.47800364723650        5.05267982749793     
   2.57713387114950        1.40972637217621        4.96476196698692     
  0.916133245638852        7.43074187715455        2.74880888364967     
   4.81237646726566        7.49149822278655        2.72016518871304     
  0.794343556257677        3.44361032712520        2.78751440510575     
   4.69774102757519        3.59788221829823        2.71594873846368     
  0.771387866742176        7.34942751482115        7.11198837051544     
   4.62750596154872        7.25521891889710        7.20549720177586     
  0.741859211561121        3.45936578084476        6.72313510166196     
   4.61047412057557        3.56044149692351        6.84188237256712     
   1.03211176543971        7.54354257028703       0.902363610104004     
  0.618382946286265        5.44416676178996        2.98606985283189     
   6.65428828836266       0.241596581215913        2.87238742608191     
   4.20419684849076        7.62015706765896       0.723815032264591     
   5.04846039815482        5.51061673431539        2.55494429949581     
   2.98320847512126        7.25550448918840        3.20549529181219     
  0.494014879118334        3.87452180818252       0.417127131459666     
  0.961516135239208        1.67922539644586        2.21753192443722     
   6.57394209451709        3.32490000385249        2.98811452484485     
   5.01233679770951        3.07742385146230       0.659201705006148     
   4.51994024207793        1.65564601942050        3.21313752263664     
   2.81726191880336        3.66484142229037        2.28959305713771     
  0.633168224850086        7.63082114667796        4.77526654823156     
  0.466112376239019        5.36987993084472        6.52975610422557     
   6.71029757213914        7.66661841771847        7.51815685108488     
   4.93356823602795        6.93818610970487        5.39998892594980     
   4.90124500051844        5.33588000513036        7.60145633574966     
   2.63884341980668        7.16832861639820        6.84335426321946     
   1.19701585169027        3.25496330418998        4.80762656367112     
   1.00372351331440        1.73240390169952        7.07728977102832     
   6.64248522612213        3.35381488202279        6.53986195187437     
   4.49823219981828        3.89324539125553        4.88153552975897     
   4.38621298406406        1.56318806207046        6.63274320615926     
   2.70264974111893        4.03290559417012        7.19071715919831     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.830309672194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  2.204933696226844E-002 -0.469357045202875      -1.264499836213921E-002
  0.383047429075420       0.725766968292125      -7.657880010101493E-002
   1.00781182848124       0.135902382599362       0.411102428991134     
  1.764380308892196E-002 -0.127548114120706      -4.205468010239889E-002
 -0.811310204382349       0.870684415758786      -0.171326624266889     
  0.261425128680484      -0.634413545720443      -0.176928127474434     
  0.408360620374529      -0.270105734817356      -0.813166882583015     
  0.574629929451611      -0.171174459211178      -0.465187303346167     
 -0.833968549990701       0.834492240210053        1.55266338938205     
 -0.441456677614582       0.620957982227929        1.07513953250506     
  3.083613057885135E-003  0.740856942051605      -0.413387358118287     
  0.364280471651474      -0.956210009935918       0.766363472544146     
 -0.112016969244887       0.276951500680804      -0.937012430226032     
  0.566467970006078       0.572190036454727       -1.04793558921292     
 -5.333385622629627E-002   2.35952939200048       0.947096357731799     
  0.543572661933423      -0.256887605121611        1.03509742099399     
  0.384642164151862       -2.19561125415896       -1.32796157211145     
  0.142760521986853      -0.234145467108112      -0.180464477058363     
 -0.667900150613165       -1.43182078110571      -0.788084981688134     
  0.868953106527814      -0.310860640216320       0.746236518739230     
  2.003347794168449E-002  0.622410382354303      -0.174203829328593     
  -1.12929231562629      -0.321935078668402       0.118769698695778     
 -2.553834334579906E-002 -0.297734681246903       0.253218532183974     
  0.697496602713640       0.375916216407443        1.04085996221578     
  0.991781495560637       0.295135357419660       0.678796018071390     
  -1.07341586076275       0.601581239264681       5.906095972847620E-002
 -0.683351014358605      -0.565167816842501       0.173480425985287     
 -0.536998366626920       0.197277722664256       0.291366204774508     
  0.344470615884431       0.238289094246245      -0.279279748576594     
  9.781481738032241E-002  0.605026714784701      -0.453468292060184     
  -1.04314290907502      -0.240164388498602       8.050930620666171E-003
  0.199773708388353       0.264175482513735       -1.08706100575834     
 -6.919740825862027E-002  0.904812687233286      -0.126585450625166     
  0.175890748981268      -0.221796469358904      -0.313066078229230     
 -0.106406592825169       0.373678310870827       0.379226020110041     
  0.634752831800948       -1.69578481624681       0.267182608747588     
 -0.336815768584574      -0.359395564155656      -0.426991697516320     
 -0.346376369559788       0.231960151985451       0.278561669352813     
 -0.267127479179723       6.158691283659373E-002 -0.125939708970830     
 -0.169980902149087       -1.12868132082488      -0.667423406250305     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.1766888172683        27.3322114037279       -19.8691502295928     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.5261758087790        4.05484419298494       -5.46070241877959     
**************************************************
     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
--------------------------------------------------
  5.220781702780398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80472438905355       0.219840919992544       3.711839818348366E-003
  2.914390973552593E-002   7.96202662310468       0.176443359328126     
 -2.423770271867603E-002 -2.502951155958278E-002   8.12488685045151     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.62804945560149        5.61025481479208       0.779012001516786     
   2.63111826962280        5.32361768569122       0.859509820354753     
   6.40003395921979        1.66188458612994       0.686644522243854     
   6.65631933797486        5.27674547653448        5.05661938061113     
   2.45112743474596        1.63262479141431        1.05951400832882     
   2.51865867582555        5.43784991796876        5.05652192349780     
   6.20261330083378        1.16890505904764        4.90118513222483     
   2.35335949391540        1.18273660879429        4.95183036411798     
  0.629643821106032        7.40451133585635        3.06522998099949     
   4.55877263472741        7.41732450002929        2.84912372279053     
  0.424873877911348        3.43612256361490        3.09763843475149     
   4.37573282160378        3.51666645069250        2.88335483985173     
  0.687150617106841        7.30228845163794        7.28029743040243     
   4.50288447492043        7.40422675563787        7.13303996173356     
  0.748669522672903        3.20124400832225        7.01381356795853     
   4.60660278349583        3.57639815454288        6.97308345858694     
  0.878146334561087        6.95035722425874        1.08025615453910     
  0.526908966875447        5.29373962898768        3.42538605396448     
   6.51128151896271        7.39850098592607        2.43491916189495     
   4.07647814980244        7.84080050027651       0.992099528541759     
   4.63559588240732        5.46119941116540        2.65601166767640     
   2.75132191164552        7.17530395689328        3.43510846653459     
  0.316205107615888        3.59825645306150       0.793500261163616     
  0.548040343196714        1.38775263991106        2.54831937135005     
   6.39336179612859        3.52908551166621        3.24268776072738     
   4.67613677058237        3.26901187438913       0.998663784008619     
   4.20098752607265        1.50982583648627        3.15229635542093     
   2.34126970814839        3.56579648512341        2.83865256106921     
  0.509409029404079        7.44013824186589        5.04320006835676     
  0.493121516953897        5.26542253607201        6.97032827919570     
   6.36238430141691        7.70587911668250        7.48727730487987     
   5.33469309815932        7.13676089597289        4.99471654351820     
   4.57791363115851        5.52751031745177        7.63611361900257     
   2.64517927009352        7.03970042533331        6.90361037824177     
  0.870232458264412        3.06867873635934        4.98567434168927     
  0.826111812768317        1.27223731419906        7.19074117889236     
   6.53177062535328        3.34421575603140        6.78922010981451     
   4.41889553440619        3.90763879658841        5.05789263076953     
   4.31520643354337        1.42088814626426        6.49554166142932     
   2.66630776010456        3.56174680233588        7.29044400793871     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.873587273127     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.516389640013482       0.113342943954020        1.39785659141140     
  0.134158534997337       0.688038908581597       0.859302301122190     
  0.437896672244203      -0.488195813020852       0.841012138638539     
 -0.911811944645426      -9.067149679366848E-002 -0.150790532359280     
  0.614256616195615      -0.339556408145477      -8.880112865195507E-002
 -4.119024122643033E-002 -0.939621474806072      -0.509686379926701     
  0.370326090982726        1.55559513249998       9.407255083795179E-003
  0.631993864994322       0.574000372811663      -1.285883569714031E-002
 -0.263920341404279       -1.59840775591206       -1.08430897809962     
  0.608049762804610      -0.800805350835509       0.344011404484014     
   1.37222734140210       -1.11663029606170       -1.47499258447979     
   1.01440366789231       0.541971987319618        1.70257988794321     
 -0.412806272674326      -0.339140423058429       -1.03890786734735     
 -0.158330995668417       0.640372741795068       0.540215256455382     
  -1.23873191593155        1.33941555489485      -0.320334410269046     
 -0.881353070647167      -0.895354108223047      -0.133728194691525     
  0.576206297456268       0.239040281579401       0.745242189993604     
 -2.762558510458015E-002  0.633565506118331      -7.126519043826696E-003
  -1.08424417828263        1.45967126321848       0.464841318303819     
 -4.618566710330292E-002  0.493832845719497       5.753742718245444E-002
 -0.580735269992246      -0.574079690019700      -0.575255670953156     
 -0.835614809103147       0.724529523936074       0.345764403458547     
  0.807213136470367       -1.10738535763311       0.379953459996433     
  0.188018060228926       9.988819408834458E-002  0.250513284241424     
 -0.271135582649237      -0.682129827524796       9.459562311127365E-002
 -0.208021324262426      -0.583409460772588       -1.09402857364975     
  0.402638920972667       0.102335774088576       0.370779037601838     
   1.36482694445652      -0.208421270018169      -0.934216932676040     
 -0.219681364658756       0.785407641127265      -0.146753345840376     
  0.127745294610914       0.570711325804005      -0.735898491941616     
   1.15936155409849       0.146356938573099      -0.140835576017259     
  -1.64682316386168       1.802753302400865E-002  0.111452715992192     
  0.793272808076210      -0.237351600453506      -0.956212789266037     
 -0.496489106915662       0.337496488259999       -1.05788340210155     
  0.187881643499230      -0.177020441329120        1.50984012216284     
  0.284727642139278       5.791033312878673E-002  0.499895316608891     
 -0.624379236080156      -0.427327284399930       5.662721604952219E-002
 -0.385232832595899       0.247001762312718      -8.146391556152414E-002
  0.112933664471482      -0.540326446742853      -0.115242151892327     
 -0.321997271959004      -0.191381944445111       4.696917507896486E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.02217589566380       -17.8915117731044       -22.0834881601282     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -25.2446618120067       -10.7336669459753       0.891016971348463     
**************************************************
     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
--------------------------------------------------
  5.220781702780398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80525671692406       0.224088755739891       1.453510102246298E-002
  2.910855476634637E-002   7.95015522736735       0.173454990535368     
 -2.425077067464135E-002 -2.504300642576805E-002   8.12926744975194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63044532040191        5.61767058039671       0.793833910359275     
   2.64773738119325        5.31286147056048       0.876165350410797     
   6.42171887351390        1.65304654403375       0.695504330676468     
   6.65610839646113        5.27872602717722        5.05398126416334     
   2.44273067942719        1.64474459606465        1.06424049290047     
   2.51445404526896        5.42676702364117        5.05767777383531     
   6.20245353090176        1.17300761781096        4.89635010907803     
   2.35157382700846        1.19207332446129        4.95458195949348     
  0.633263693663249        7.39429721989280        3.05328469706136     
   4.56942807368781        7.42747082400557        2.84217667447293     
  0.408177913887500        3.46985945605135        3.09946880297359     
   4.37322726558585        3.48608976100383        2.87772218542367     
  0.698723539406540        7.28528197363383        7.26928696882089     
   4.50008138591952        7.43515734874584        7.18163058398892     
  0.727350181443098        3.20743945937582        7.01557323286458     
   4.61624205797898        3.57512048621001        6.94365760656997     
  0.853207524323579        6.93918321393443        1.07006991673589     
  0.493052275964646        5.31494939084761        3.40811352453330     
   6.51101168040111        7.35831908459768        2.46782529757936     
   4.07256947112178        7.85375152213416        1.03161560074296     
   4.58232367331532        5.41796224503021        2.70471620890776     
   2.75053074128873        7.16965652813578        3.41257932516135     
  0.302379827988973        3.60411077393851       0.846007019971618     
  0.494255039756202        1.43997838796364        2.53225085201808     
   6.39889521690439        3.51016730859288        3.27295507293828     
   4.66247029752272        3.24779055308790       0.976283857206809     
   4.18163501554000        1.51894842190288        3.20760711659367     
   2.35869972261780        3.61260882426009        2.80258406235645     
  0.526088194405703        7.45868254026567        5.06329281021581     
  0.547710037730297        5.26729516371476        6.97152237573409     
   6.35080317269806        7.72281706570295        7.52770116929105     
   5.34244358632744        7.11862226587899        4.98358227189289     
   4.58382209308522        5.51065554911426        7.66648952998014     
   2.64812869532996        7.01041330872469        6.90843882634131     
  0.857316496224381        3.04561363466682        5.01820811192540     
  0.812737461174216        1.24091253530087        7.22510708022040     
   6.51754383416290        3.37653234522527        6.78982372340458     
   4.46857231676957        3.89025054847701        5.07086077417547     
   4.33357299994388        1.47959006600735        6.53114075595114     
   2.65817209744061        3.58300268488422        7.27741003438404     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.795530887386     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.461400385733036      -6.748739649867663E-002   1.25620610745490     
 -3.385535339233346E-003  0.688955002835163       0.745828014468142     
  0.378944992840676      -0.160773160206026       0.894765362360444     
  -1.04752757693019      -3.722320050861073E-002  7.422843525677707E-002
  0.462800354261676      -0.232067929471619      -0.100941697426353     
  0.161783997046976      -0.833970271863508      -0.523514583670092     
  0.413711701867093        1.53154830464263       6.346525948436604E-002
  0.594573264182147       0.462746599389448       8.436738894737320E-002
 -0.218736327179195       -1.24265046704044      -0.943455655882473     
  0.432684758646096       -1.13492911579942       0.770028600788873     
   1.72446481706831       -1.58568306239890       -1.63923125333355     
   1.06847323063090       0.925156249567018        1.65373875073233     
 -0.396853089091537      -0.505006562995693      -0.806663477520340     
 -0.282803137208334       0.194061521242954       0.346486491694370     
 -0.889993971631495        1.14717378068380      -7.149526673751423E-002
  -1.17297606268542      -0.895302815122454       0.484269028313224     
  0.667481839964127       0.321570651445081       0.206500046555436     
  0.197669881986161       0.180325578781482       0.148345549127854     
  -1.09422083630216        1.61927207466842       0.358946980250130     
 -4.202289807968423E-002  0.456445911186295      -0.219057445326896     
 -0.351096054054529      -0.723017664267067      -0.699778703012071     
  -1.02082059183085       0.816554049949697       0.406773824735413     
  0.756716100966745      -0.958554979847565       2.708218835625184E-002
  0.454425989480787      -9.440514311440297E-002  0.323665665728835     
 -0.581328868113675      -0.582300516838212       5.720393047218614E-002
 -0.155019805002842      -0.635801402503283      -0.777536230546177     
  0.412844558141155       0.341312291123673       0.242820145451919     
  0.988199200430758      -0.439199795316628      -0.573700882987406     
 -0.229415487392913       0.674687380990327       0.115260777307350     
 -0.279502427177295        1.10916027533530      -0.702193122473284     
   1.07574885373470      -4.662277025836024E-002 -0.340802959974267     
  -1.66819272546876       0.303777566525840       0.181629055253139     
  0.839338648639667      -0.114614509554892       -1.07806314864374     
 -0.105988745497183       0.600982147439086       -1.03819535830174     
  0.243297013880872       3.882158142158171E-002  0.763656100581419     
  0.284624433588730      -5.594749323087643E-002  0.501048178346289     
 -0.389370228257520      -0.440376386266479       0.187542844257314     
 -0.701224475510914       0.364696062672985      -0.151476060298810     
  2.959548011795119E-002 -0.688570753309591      -0.167654690550546     
 -0.102878536390154      -0.323974259707850      -4.989745619334078E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.07637318163525       -14.8262034254464       -20.2048535214650     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.3868816819572       -10.7237813613293       -1.93572559036976     
**************************************************
     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
--------------------------------------------------
  5.220781702780398E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80745105177284       0.227701180167761       2.446961267319037E-002
  2.906828435025944E-002   7.93810865735317       0.171901073576989     
 -2.426551455309634E-002 -2.505823196428233E-002   8.13420984654527     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63327669593960        5.62366674665254       0.811701978720815     
   2.66520400842243        5.30279913385642       0.893346078539981     
   6.44559090978828        1.64513685126526       0.704766576316114     
   6.65342362956063        5.28018635890381        5.05237809314000     
   2.43502711848375        1.65557247606444        1.06683658072669     
   2.51235086834997        5.41326813071316        5.05927301418392     
   6.20432189180527        1.17908502577548        4.89141288333288     
   2.35154130020662        1.20199843601849        4.95790082545846     
  0.635151963765039        7.38077151749402        3.03808794169250     
   4.58462964628931        7.43199237764020        2.84135644160733     
  0.400359215004085        3.49603066778890        3.09446107408832     
   4.37753269318245        3.45941956587533        2.87889366582469     
  0.709106952746497        7.26587167632505        7.25443172526702     
   4.49858329288751        7.46634726875167        7.23200359927255     
  0.702633604024436        3.21891890835978        7.01810103024711     
   4.62201330764848        3.57041768683181        6.91774457905722     
  0.837367524330446        6.93586002409933        1.06356854266271     
  0.468505547525974        5.34342014495312        3.39262922314277     
   6.49839097477089        7.33787908674189        2.50761939940520     
   4.06846460172524        7.87091771237125        1.06854116498354     
   4.52242906012719        5.37119218443346        2.74291678175394     
   2.73297527828408        7.17597275357553        3.40033160346407     
  0.299813638847850        3.59410626273153       0.902207649769622     
  0.449110904816285        1.49063326777469        2.52067126854758     
   6.40143474963791        3.48066901025744        3.30222422411234     
   4.64822428377074        3.21162042152863       0.942899239953491     
   4.17389980185916        1.52617055589792        3.26568724060999     
   2.39086247055683        3.65256438238520        2.75907871421110     
  0.537990689793744        7.48558073361381        5.08761017626560     
  0.600018367699945        5.28196585265356        6.96544686396597     
   6.35072048591999        7.73870389459797        7.56233464343815     
   5.32635055763359        7.10914943617763        4.96908331985234     
   4.59939453059008        5.49900654081574        7.68191801669260     
   2.65378813066227        6.98713946784427        6.90060595872711     
  0.842475193533211        3.02563025735646        5.06014841933942     
  0.801664817892465        1.22037360335447        7.26675416637898     
   6.50390563637511        3.40446067219847        6.79288571575983     
   4.51102792060858        3.87968260771869        5.07779273390853     
   4.35610988112316        1.53088858179703        6.56789511625652     
   2.64654486859692        3.60132212677508        7.26477057298417     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.799597008401     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.362849935652321      -0.225819034135909        1.10537416768147     
 -5.139258338284701E-002  0.721794836121535       0.573746757698785     
  0.271437281156686       0.173892129144700       0.974123084315744     
  -1.18533713247829       6.595868521453585E-002  0.201218936734955     
  0.375808371974928      -0.125404698929007      -0.109053402255696     
  0.341863135320999      -0.655406718652239      -0.565680940695282     
  0.413062052041645        1.50714959666853       8.424682848869552E-002
  0.594108717181675       0.339131402031247       0.156450176423252     
 -0.141679641667469      -0.846151106798702      -0.685857664963555     
  3.883998773864994E-002  -1.22829494295631        1.19541475233363     
   1.79822250433691       -1.90674895908540       -1.71707534373365     
   1.07672020129873        1.11456322775965        1.45183613684962     
 -0.343980914405428      -0.435489132540827      -0.525341687160291     
 -0.371954224491726      -0.152184132043146       8.043151830650759E-002
 -0.545557237672351       0.897005273180570       0.173467054765643     
  -1.37927929839392      -0.882090361326098        1.12406464418322     
  0.660271186041481       0.313611462744379      -0.272831407830323     
  0.325740810208357      -0.276641783833087       0.266863609459310     
 -0.863583270597226        1.60382354267567       0.136136387702940     
  1.955124760406240E-003  0.331393989798775      -0.523441118513288     
 -8.153079970714160E-002 -0.732383559435524      -0.774102709803882     
 -0.978312136717253       0.817916749059469       0.388094569982546     
  0.602426863655958      -0.587341102021379      -0.516030360100702     
  0.725856543825284      -0.449438225803925       0.455506515331683     
 -0.701105968512258      -0.354547973637746       4.047413056572925E-002
 -9.189314723109049E-002 -0.540924612540498      -0.457611235903399     
  0.369656321391615       0.536737973261781       0.158608058924005     
  0.478611067150353      -0.711828378863231      -0.171341423518019     
 -0.300067551982243       0.516292026984508       0.238758143340038     
 -0.693563263334717        1.33639993305141      -0.614184416611788     
  0.973728906872975      -0.326364007241784      -0.524543657706080     
  -1.54617543709210       0.396875946572034       0.267672871331453     
  0.835602626747602      -4.096634588269424E-002  -1.08734562608367     
  0.165082553917465       0.858787670221950      -0.903383812480347     
  0.318712339079899       0.228034269108793       0.152753302653989     
  0.303497429802955      -0.146247412926809       0.423831688215620     
 -0.146556908603950      -0.394890106781029       0.294580595653360     
 -0.936194523778441       0.448606487511412      -0.120763098698063     
 -4.727124868583857E-002 -0.813441809048571      -0.252471053674423     
  8.467646757557118E-002 -0.398812195291996      -0.125167456864184     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   7.83967159631138       -11.4633602103910       -17.7215879845407     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -26.2552865507095       -10.4952250485443       -3.25991139799706     
**************************************************
     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
--------------------------------------------------
  5.333992468391430E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80949674915236       0.230579680205152       3.277610856718992E-002
  2.902994428083489E-002   7.92579052766206       0.169357059301325     
 -2.427680148833169E-002 -2.506988762650352E-002   8.13799341765059     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63454615687113        5.62873210250260       0.829982476085853     
   2.68299784440368        5.29278625710569       0.910257244522193     
   6.47068359170694        1.63757973942859       0.714400235250473     
   6.64681974067402        5.28115870509892        5.04912643448008     
   2.42952127447187        1.66652854693360        1.06740199644611     
   2.51113478988659        5.39841859514913        5.05749044296004     
   6.20658344143568        1.18627790347567        4.88406510676873     
   2.35232071924307        1.21258111525100        4.96113048269121     
  0.635521962942325        7.36586008654759        3.01761673545600     
   4.60102578018559        7.43418329326018        2.84475758587971     
  0.400353047737182        3.51142933334443        3.08199554655255     
   4.38754327462308        3.43547250501706        2.88441783355745     
  0.719121138264528        7.24545377476865        7.23397985974295     
   4.49553273093210        7.49760406824081        7.27715857544392     
  0.676886927077446        3.23376711075766        7.01964892289129     
   4.62207593689003        3.56249219604429        6.89541271550415     
  0.825809495659735        6.93665906914003        1.05469464410511     
  0.450463713744482        5.37554069432180        3.37760317278149     
   6.47995565052498        7.33882953434071        2.55007434608217     
   4.06739116629838        7.89094559222809        1.09407346084259     
   4.46464806534515        5.31998079946803        2.76190678164900     
   2.69945165008371        7.19624575861900        3.39769360699666     
  0.304507791625861        3.57604065415091       0.951466854944391     
  0.418116546455197        1.53255066644263        2.52175877676354     
   6.40009588260636        3.44467261523367        3.32474199072847     
   4.63102586698098        3.16388267090224       0.900408554476241     
   4.17511136447324        1.53632849843239        3.32073762834480     
   2.43099694384216        3.67912611815652        2.71424255837168     
  0.547506767580697        7.51980735569973        5.11155639417146     
  0.643131605084408        5.30151334246581        6.95052455068491     
   6.35991797177953        7.74652041916601        7.58458557980037     
   5.28833990369572        7.10588120164545        4.95356989312922     
   4.62556533038556        5.49106617551123        7.67813736148389     
   2.66126046512495        6.97193105059606        6.87832844622356     
  0.827842010456138        3.01025678681425        5.09942218460989     
  0.794793082901030        1.21244442072931        7.31271859365175     
   6.49077586251418        3.42569116194823        6.79750913472087     
   4.54534802094131        3.87776050605064        5.08068944777559     
   4.38307223360251        1.56815130626431        6.59746817745696     
   2.63437578256208        3.61403310287110        7.24903669014924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.822972159403     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.222894418171034      -0.328890328289502       0.944993372857651     
 -6.528289327487025E-002  0.792335855483082       0.288501051951397     
  0.161120826889472       0.458090647789001        1.01351341324600     
  -1.27578131359149       0.180165101537430       0.277633710357908     
  0.292195738803168      -4.473302619508610E-002 -0.134014068800794     
  0.470249513071733      -0.435325656226259      -0.577252367380787     
  0.439165071696532        1.47545084260893       0.104852470541738     
  0.581650389877339       0.191106882762642       0.220695511136705     
 -5.670491029530936E-002 -0.445672863545290      -0.366606075640820     
 -0.570575872786895       -1.18219424030385        1.54452094052213     
   1.65149659425537       -2.02709204932820       -1.62094190546265     
   1.06493949486855        1.08397473026186        1.17399030943921     
 -0.330960145261331      -0.130057293992887      -0.260162079230660     
 -0.339471420208930      -0.465136770678420      -0.206322900330185     
 -0.256245174479975       0.631823371581087       0.358736331169421     
  -1.45689282309766      -0.854193261501566        1.74227271754472     
  0.626372678934167       0.194322930515698      -0.641960264418653     
  0.383972804756054      -0.777273863649103       0.346921076895719     
 -0.433346344534810        1.47100785381393      -0.134744655971006     
  9.137577530964033E-002  0.118399353122271      -0.666708808082506     
  0.239540390939366      -0.325480556995536      -0.813308723327021     
 -0.745020297624289       0.712967996551341       0.279617243683069     
  0.429245318468171      -0.150710688884854       -1.14276354164990     
  0.967050652516399      -0.823058361906463       0.564924999944961     
 -0.663483453485498      -5.374442323624098E-002  2.335088849377031E-002
 -2.355462042646440E-002 -0.333612486167220      -0.114104008477290     
  0.317663214874434       0.557787337100091       5.446390936851064E-002
 -0.111239531940613      -0.999252922372131       0.219680221104388     
 -0.435159474929947       0.313607364021567       0.319089909055095     
  -1.03904671763182        1.26320173173905      -0.538312014271101     
  0.787680948619756      -0.588553367257217      -0.648436530703879     
  -1.33894234510145       0.341809119130634       0.299599235739727     
  0.729344229495338      -7.693371226142104E-002  -1.00431257866857     
  0.386179220902278        1.05669377188745      -0.698023753006010     
  0.360338365175969       0.389289810682307      -0.250629330274065     
  0.339099252798421      -0.190658166960565       0.313645744305053     
 -3.783417816539848E-002 -0.322299998165630       0.357338633914336     
  -1.11991131964919       0.486901195307934      -9.559477587864075E-002
 -0.131964859279264      -0.789362230508698      -0.361422246917900     
  0.331195187572202      -0.394785550563535      -0.173253011268480     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.38369894620681       -6.07370100610036       -15.4911071891837     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.8388164826006       -10.6335977825968       -3.49782389824935     
**************************************************
     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
--------------------------------------------------
  5.333992468391430E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.95379935710642       0.189411241462097      -7.660648230678729E-002
  3.035428426749032E-002   8.15733258030008       1.403534404843859E-002
 -2.380077831368161E-002 -2.457831350075004E-002   7.97842241863038     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.55519474500274        3.38248596961104       0.592924769362344     
   2.33665656109500        3.52384655737512       0.609874812121374     
   6.48030957026657        7.80860578618707       0.551909130546261     
   6.53348418642383        3.69791619023191        4.77588246782456     
   2.57399645955185        7.54285475713620       0.822939171593795     
   2.37251915324345        3.58867085840813        4.73179053602730     
   6.28311895052957        7.53888613149854        4.45299263298302     
   2.31657803876452        7.66406786583548        4.74158947197751     
  0.400751892634469        5.35444354710218        2.64218601570544     
   4.43387235446672        5.44697272326394        2.64602479718312     
  0.583004031764436        1.43043853700050        2.69878614981115     
   4.48480861603929        1.55384314249473        2.66721533901451     
  0.468351104183850        5.59847839432774        6.73836423506922     
   4.54597865271506        5.55325797133758        6.87634344350981     
  0.507249267543193        1.39789908504973        6.52048835632904     
   4.36005689909537        1.52055174506468        6.61901801033174     
  0.422383636147794        5.07698552008637       0.606424336922232     
  0.148046231834488        3.36850396803255        3.07419052183583     
   6.62756799174153        6.08298206744403        2.65713392271736     
   4.49117579096109        6.01314826445547       0.813409332270233     
   4.80754923457404        3.47106683726319        2.51409503376031     
   2.35578355798027        4.95967287323404        2.49494362060674     
  0.719110689286436        1.64848724384424       0.736072181528303     
   1.00739506823773        7.71011706024379        2.61737270757657     
   6.42712899304494        1.23147827606749        2.24887723350613     
   4.49001118942209        1.20907391424595       0.724366817205275     
   4.12496120530354        7.79880808343026        2.85146460441056     
   2.51766286432860        2.01628630446001        2.74207194634604     
  0.812092632829305        5.64975563034888        4.77814017732824     
  0.824578282432419        3.56408284442899        6.51386757461203     
   6.53747415305326        5.20140981958113        6.58599146706966     
   4.39870856268656        5.33645614998877        4.54953435365807     
   4.25539640088289        3.65339119637915        7.11805070486721     
   2.08917672686202        6.09229366763105        7.03491140600806     
  0.196314052433770        1.12833388920122        4.53182898779464     
   7.81433774543831        7.67807398107415        6.69675079624663     
   6.59758874644635        1.78931063636510        6.79838487246877     
   4.76469119490684        1.96143650529304        4.50370291612286     
   4.55132507958908        7.50155147234563        6.31542665202123     
   2.43668231812707        1.07070608810394        6.63535399742746     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.963958290500     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.515565017878092       6.460489334790116E-002  0.517576427872363     
  0.630816024286677      -0.594803757006835       0.749401909919865     
 -0.986463733142393      -0.164464020175275       0.370042452250049     
  -1.09810895184620       -1.18781089852928      -0.557995074203183     
  0.490321562451504        1.40090035528306       8.479227459349160E-002
   1.05882466091005       0.515280967898587       -1.66456000005177     
 -0.171697631478616        1.16040029663087       0.855790444866900     
  0.645137010713589      -0.887438061053812      -1.958145444475972E-002
   2.57520885316218       5.533504082373244E-002 -1.755216102038469E-002
 -0.146245434600218      -6.403769616002894E-002  0.149299838859295     
 -0.725188494663612       0.375527389640361      -0.652056262458227     
  5.579949237972420E-002  0.945007716445405      -0.800913306513508     
  -2.47332295670998       -1.20265290843515      -0.498847785561867     
 -0.346544709501678       0.720235269733335       -1.18909065559669     
 -0.343683573109800      -0.297576211382707        1.40849947099787     
   1.03579697086183      -5.600415648905712E-002 -8.289652753554155E-002
 -0.906830009848385       0.297747769136903        1.38507483164460     
 -0.129622786927359       4.939977383357891E-003 -0.310794854882640     
  -1.44098562881826       0.130623622712956       0.301811889007760     
  0.210634364762601      -0.202860888880725      -0.339051161570323     
  0.779966338342037       0.455875114553429       -1.29815976284905     
 -0.168550029551469       0.796176214720851       0.425696861204920     
 -0.349327936387089       0.143777602996960      -0.175887821732792     
  1.256706971672866E-002 -0.722266570866851      -0.374535281499666     
  0.825299337519182      -1.089827411084914E-003  0.921839838178445     
 -0.798598217346126      -2.732144893689768E-002 -1.450837178626599E-002
 -2.763950675586018E-002 -0.257477599122997        1.32930192183568     
  6.376815952197476E-002 -0.528405247577165       0.769749577520683     
 -0.568767468406085       0.242405178267144      -0.550349650986983     
  0.189815626638034      -0.612589839355066      -0.553175998653132     
 -0.289849684072699       0.256791534769742      -0.245646526341424     
 -3.940600127839394E-002 -0.179831616214831       0.336034420072275     
 -0.346909470735665       0.184519311182433      -0.353504863309590     
   3.43401230691197       0.199379171721826      -0.443206240840251     
  0.593591875600148      -3.864554762404064E-002   1.40938417595283     
  0.796285851520100      -0.593501725700932      -0.539354593320109     
 -0.500442970767755       0.862092984962823      -0.109715600808798     
 -0.285445335245474      -0.887168569099980       0.829057945644086     
  0.799627717300000      -0.492060737546861      -6.184901901809810E-002
  -1.54017488278518       0.187643660464552      -0.992663602984471     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.4534892096214       -54.5503606393763       -39.9474485342273     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.4128455084206        16.1084746695932        2.86283296034087     
**************************************************
     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
--------------------------------------------------
  5.333992468391430E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07821089725633      -0.251644312359167      -7.430484741850968E-002
  2.869036181449040E-002   7.84543279630212       0.182868715891977     
 -2.345147570471164E-002 -2.421759970763044E-002   7.86133029128705     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.65182917561838        2.94965603226155       0.933727425103895     
   2.52059871521860        3.18083776160398        1.12127778585945     
   6.35576628237378        6.93410266364045       0.867637495795223     
   6.39294880524091        3.00207858823955        4.70380401922372     
   2.41592101497110        7.02408149061145       0.888542724287142     
   2.55858061832482        3.13181594278002        4.73779216658509     
   6.57498113191960        7.17996761943450        4.94607577479694     
   2.37161050819047        6.99911869956004        4.90614513742538     
  0.441949543040636        5.25890370775132        2.96888614313758     
   4.43236297664052        5.13608635294695        2.89533397203372     
  0.484828925341001        1.30420900806012        2.93014552175791     
   4.44687393786455        1.16951606719870        2.69573611025222     
  0.547413850062462        5.16444092549652        6.77319108361326     
   4.40529076346612        4.95556443944423        6.86250058740220     
  0.516323177292752        1.21598538210648        6.77285231928783     
   4.46388151894458        1.03467197535362        6.80791292793594     
  0.546916579021258        4.63763149699229       0.946094899506813     
  9.967183265519781E-003   3.35335927721879        3.05767140111503     
   6.67657147950704        5.44429809341051        3.04000913970379     
   4.41133058114649        5.22632992713554       0.952042785340084     
   4.83351307147801        3.01373827227405        2.75296523457156     
   2.56531281018603        4.78177208913574        3.05194399907510     
  0.609450305150337        1.62244121083897       0.917514795744923     
  0.993232264156542        6.93830490180846        2.63562640591614     
   6.62866995993131       0.804948472058435        2.59418332990246     
   4.33944049212843       0.985309403349087       0.772725614595936     
   4.08210275448027        6.98515668804214        2.99071625195470     
   2.15646977052613        1.75842008250589        3.19822963543564     
  0.327605806881929        5.66741912707240        4.93216727370315     
  0.852776968738777        3.38725050449523        6.29900443024752     
   6.27992835855006        4.68403695840095        6.68835367732584     
   4.30101982817063        4.89410674825411        4.95005546462024     
   4.05512120751279        3.06703359812726        7.00221963850884     
   2.41153299267118        5.29054199353790        6.91035772825674     
  0.460554391739153       0.984218453857579        4.81108476465921     
  0.196990710882129        7.10579653143038        7.24840612975809     
   6.55940153233243        1.40730678683942        6.93955391000533     
   4.52425796155626        1.32970366396493        4.74972347724123     
   5.02225246851637        7.06139661320157        6.72634086694730     
   2.45228393762793       0.638572901847560        6.63809697763505     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.823317449722     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.333118729713252       0.174497116358154      -0.627048098467042     
 -0.598111948258190       0.508454735590102       -1.35700220874352     
  0.883728158825281      -6.416306617690741E-003  0.570463300897355     
  0.343384953251745        1.14290910584464        1.07260334824363     
  0.341877347354377      -0.229766575215477      -0.272513846154736     
  0.470270073937329        1.25159361535879        3.34042380133832     
 -0.142544198822935       -1.54499520152300      -0.539572723168743     
  0.683669341053859       0.161340037115247      -0.288831810738827     
 -0.258785698790499       -2.10121864889626      -0.340437161180254     
   1.52262468282115      -0.507339205558329       0.835696540702882     
  -2.72118564476765      -0.337155837964968       -1.80102308940503     
  0.283119014093087       -1.66326355231807        1.23328011315217     
  -1.89755569693852      -0.523829281175601       0.977205368292049     
  0.523476005487325      -8.516297654064242E-002 -0.698800768740929     
 -1.104357708957957E-002   1.23548390579914       0.656616292060988     
 -0.357242899295558        2.01038603586912       -1.73627223139920     
 -9.554502716873765E-002   1.01665898990428      -0.580497871059055     
 -0.354161968060443       5.145661098688078E-002   1.05619928353752     
  -1.49606682955279       0.282569067937479      -0.791886707848234     
  0.299293953865875       0.220567031340601      -0.872148593092119     
  1.237330727175188E-002   1.30638705393064      -0.561115063307992     
  -2.19354164836154      -0.383374607815683      -0.734364734472927     
  0.635082560124408      -0.208173784941419      -3.020547769724583E-002
 -9.727085829836440E-002   2.14224927136033       0.411325430437222     
 -0.265474981364124      -0.460345379388686       0.308985880568738     
 -0.134757441348431      -0.530096583998808       0.921020918972679     
 -1.638733626217137E-002   1.79287378105191       0.343251843368870     
   3.23491091442512       -1.56664825922183       -2.59895839763994     
  0.781337210157711       0.217955385037803       0.216846055071253     
  -1.09645754509031       -1.23259717376267       0.314336789081104     
   1.33618190600177      -0.346928626741009       0.575640946071972     
  0.467224150078263       0.166301022060188       1.704621977488318E-002
 -0.146112272990525      -0.549948626393020       0.222306727219937     
   1.41438860750329        1.35945638840601      -2.878402044113665E-002
  -1.06594848240858      -0.545282718659310       0.356852091151895     
 -0.598061946848198      -0.924558431328301       0.312112430936566     
  0.410318443820065      -0.147997908553362      -0.670338696686573     
  0.590568998018920      -0.458087836608065       0.529723089356832     
 -0.781678037983424      -0.718576899117300       0.324029001644512     
 -0.218450999926252       5.537443695082506E-002 -7.500063113720791E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.6547533579915        25.3426016657039        11.8276537259895     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   33.9181615684915       -9.89355167902113        7.10515551847699     
**************************************************
     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
--------------------------------------------------
  5.333992468391430E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09878353487752      -0.283705574904963      -2.101992196659333E-002
  2.877892793173312E-002   7.75847977992148       4.403341096987427E-002
 -2.365770486146929E-002 -2.443056605691459E-002   7.93046178378601     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63393119133942        2.91950722544791        1.05077296887241     
   2.53757228698389        3.17760107893994        1.05379986726384     
   6.45610259308217        6.86093405722095       0.764339703535948     
   6.36893079003749        3.02836115044611        4.88437726435984     
   2.33882150520595        6.90692412663883       0.769074785985096     
   2.53715829607364        2.91573505756292        4.93377704968513     
   6.60179562352337        6.90545378243224        4.96086422400008     
   2.46825253808608        6.93924256369497        4.82457517143923     
  0.387452490593225        5.13853477894572        3.13526105836006     
   4.50691166501159        4.98270131485433        2.94070552818135     
  0.489663735273335        1.22431516749980        2.77773027673466     
   4.53311832234211       0.984396562392034        2.93245861311242     
  0.394655511858382        5.06001363476283        6.91240117841830     
   4.45699493725856        4.84981786183963        6.82572047958630     
  0.490676349796739        1.47238167314493        6.84309973650701     
   4.45721245730356        1.04595792261262        6.86194672422507     
  0.507788910297242        4.95636240852615       0.851039102472178     
  2.851871078777409E-002   3.24110319786277        3.38315960737762     
   6.30082695047487        5.16934773621564        3.02407429039849     
   4.54437396356684        5.33569776561115       0.873252553251722     
   4.88921213801248        3.08815631945521        2.78965111166719     
   2.28945995915143        4.61557928262865        2.80933469744628     
  0.547574043833219        1.90181818715158       0.961480977131712     
  0.805199932695848        7.21734891096395        2.64415246615628     
   6.43816804520377       0.708721017794863        2.64776757988403     
   4.37882711452753       0.767922591646732       0.872880838700091     
   4.00485574446019        7.00828073275017        3.16664321222603     
   2.85701922875238        1.46332129111100        2.63696057943698     
  0.516612841342575        5.71847230688866        5.02871338089173     
  0.641423167824220        3.18353254718356        6.30343875083152     
   6.65762984735764        4.37996432170641        6.87753974198877     
   4.43246724555017        4.80104909862093        4.83414759457632     
   4.02726779138183        2.88419527203183        7.01400978228733     
   2.56581027723297        5.44584547013244        6.77047171704719     
  0.341259824340909       0.911788990557065        4.74230606743895     
  0.138399713993654        7.11682758601160        7.26056165098237     
   6.73415873339469        1.40669342997094        7.02015214385367     
   4.79875474966197        1.13256530315434        4.96249623812003     
   5.03597339496977        6.92240867565606        6.72699215386928     
   2.31544869701340       0.852952428880824        6.61104349730278     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.580862950548     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.157793875905809       0.221110421074664      -0.158583810786429     
  0.480104519203817      -0.191643153433899      -0.476472372479092     
 -0.415463924684732       0.182345619339515       0.925701244855192     
  0.664771028731098      -0.704101350371014       0.261438424191520     
  0.753917056807673       0.559718879603782       0.438323636469426     
 -0.105144710936142       0.463615729450310      -0.617099039317035     
  0.270254928863880       0.494963229341896      -0.404586619279911     
 -0.658438912039831       0.348680521944745       0.788844696581990     
 -5.472062367443268E-002  0.438827508319258       -1.38889325318207     
 -0.944547418506778       0.635031526171287      -0.742411139085188     
  -1.07849626511940        1.80319733228510        1.89842761337829     
   1.82509742035725        1.06330925193296       -1.50831779958870     
   1.02340138344698        1.32789553603599      -0.783900405100762     
  0.571932598895896       0.982814477395694       0.539356775697251     
  -1.03611478519119       -3.32444539862795       8.247755394513312E-002
  0.546450280171117      -0.872497949724856       0.859494560316339     
 -0.169312923829395      -0.709656750424204       0.475324836615791     
  0.140212387591793      -0.716241272221854      -0.753511568228559     
   1.60389707453666       0.950631732578248      -1.198282359676530E-002
 -0.530430649203592      -0.893214846107934        1.19672768801424     
 -0.172389909053329       -1.09182096069220      -0.385165776805364     
   2.20091487222239       0.498731425461721       0.975114935025058     
  0.477235821257977      -0.520692150032966      -0.186613405123572     
  0.263174730288028       -2.20916850183577      -0.688477646534431     
  0.119220657415550      -0.174144563246870       0.214194404421655     
  0.488097478578149       0.107257742620539       -1.30228023629886     
  0.625710033982391       -2.01484630165127      -0.430631413744175     
  -3.66539070117395       0.942802170127513        1.77863584237916     
 -0.994809882086077      -0.934421213834192      -0.100892713549523     
   1.24599680678107        1.61445252673184      -0.202637481844507     
  -1.53927796390804       0.704808524212254       4.660938619385654E-002
 -0.294678883221337      -0.510655788640476       7.343405282102497E-002
  8.811368442738970E-002  0.460294684899216      -0.240441728432658     
  -1.14156326492885      -0.565419540678245       0.435249053879838     
  0.506546632709396       0.314321209144563       5.264641373178089E-002
  0.201836903346639       0.185932841678953      -8.700521198000249E-003
 -0.564202586092914      -4.217988583502277E-003  4.414229059153306E-002
 -0.583865490661483       0.741245465402278      -0.470456125423949     
 -0.109601057083730       0.184586463847184      -0.270395182900780     
  0.132466521677827       0.213788466029504       3.744151707023725E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.04266864019238        40.7128998797877        3.10209338308388     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.7150176250497        7.79272070028907       -5.76769813458564     
**************************************************
     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
--------------------------------------------------
  5.333992468391430E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16471869135289      -5.314314476876083E-002  4.598103189611505E-002
  2.896797716441451E-002   7.81325654329603       4.910157496788863E-002
 -2.394802432029991E-002 -2.473036981041942E-002   8.02778176418167     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68576618916455        3.33187279977844        1.11363057490798     
   2.50829584993156        3.25471656131712        1.01784948916231     
   6.49868803965946        7.11381404127038        1.20165234389669     
   6.71402305919504        3.18595492826234        5.30910800753511     
   2.52995648282676        7.24496093022680       0.974074529161629     
   2.61682251179872        3.09521952784116        5.23676430413795     
   6.63625713176204        6.96991310538615        4.87775901898232     
   2.52850520080601        7.09117590917118        4.95743265127991     
  0.539753335586567        4.94603337999463        3.10898029653833     
   4.44279605714764        5.14264281172271        3.05560845896185     
  0.489123406283608        1.19268981971988        3.11979071272614     
   4.48346031194350        1.23205524382503        3.15138975555382     
  0.632702832953887        5.06543123088090        7.00043063671386     
   4.49349531918767        5.21246443246482        7.05762333790953     
  0.490050071082072        1.14215898079268        7.13588186363543     
   4.64186274773230        1.07918586235336        7.11974380227778     
   1.10593068777356        5.21675350122093       0.914343776760725     
  0.127869023294498        3.08457168104280        3.20671454531875     
   6.66542759168043        5.29895910439297        2.59090194828437     
   3.98673676482634        5.50366433175171        1.05362901740904     
   4.77798594334204        3.43873941721308        2.33599754708556     
   2.69126142255067        4.36461551627871        3.33662173616773     
  0.697049187073318        1.13099490720763        1.23372249524962     
  0.611387915597088        7.06026314735235        3.17300346529141     
   6.31690732818273       0.714060939937133        3.11559196089278     
   4.37287032166631       0.680510331322327        1.20290690162190     
   4.32676516851202        6.94083866357532        3.57677138055294     
   2.69886625957541        1.52600261896968        2.92908789666694     
  0.213734514627567        5.21661645266846        5.07066368292273     
  0.831006483493431        2.96323216592281        6.91668809387186     
   6.25798738874988        4.67670420305990        7.31284768772736     
   4.89742659641064        4.77178049011181        5.04376523078547     
   3.99827377470567        3.14570152736973        7.37764735349370     
   2.49667373396317        5.10720636755961        6.50070102229712     
  0.345733453288526        1.15479564214221        5.10323663255108     
  0.191640409650103        6.94837258162374        7.37963500487110     
   6.48882311397180        1.59470529950787        7.22185888862164     
   4.75518738406573        1.76084791390240        5.04032571391748     
   5.24026453626743        7.06997222923665        6.83981550434217     
   2.61791569878225       0.919683237946208        6.80079539470864     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.074532915089     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.619028653289200      -0.840850644123120       0.278575876301780     
  0.866271618197909      -0.276067612644092        1.01556732332905     
  0.389719303408018       0.383262350104499       -1.10741991639504     
 -0.621143487034090      -0.864026057208292      -0.167474383529567     
  -1.49604607335982       3.331794264224765E-002  0.464269109217280     
  0.887271706062541       -1.10183117128676       1.085179063808466E-002
  0.269463375633929      -2.761997253867316E-002  0.710259201010211     
  -1.14945673340231      -7.549112158892052E-002  0.526074741254043     
  0.386751609189036        1.62612437638446      -0.441462084474552     
  0.491589404423741       -2.17525931217123      -0.623825401202862     
 -7.029851624370442E-003 -0.115877663883225       0.281233985814209     
   1.15646820661282       0.403877349500392      -0.846013769535224     
 -0.736725355912694       0.947751713275242       0.933830822194722     
 -0.224848047778350       -1.74972643876946      -0.270914077106411     
 -0.680263657917362       -1.30552677925036      -0.328435909676410     
 -0.372634495019454        1.65511919992004      -0.511671380211521     
 -0.983496222847353       -1.68861893674064       0.480894921296251     
 -0.363367579502431       0.166043769357842      -0.455857271875936     
 -0.552971983193815       0.314026369938476       0.520436878845050     
  0.932628504720449       0.180068276724334       0.202561499331693     
  0.527458876586008      -0.922516830515503       0.428742123382912     
 -0.866124528490647        2.18285970269912      -0.263140038878590     
 -0.832933691696761       0.919660623637732       -1.55350836412532     
   1.02132384927178      -0.479329001730505       0.204350689424130     
   1.41458077480387       0.467081459649462      -0.587908501517473     
   1.31105712103719       0.492753138338435      -0.441240831290600     
 -0.534709599274644      -0.296642299422278       0.195273716950159     
  -1.57338856127174      -0.374200657766487        1.44079723712437     
 -0.281075467800568      -0.349359436842351       0.479305508809883     
 -0.715091108878116        2.00753712178624       0.863159742845265     
   1.53968671478377       0.149943776436055       0.532997493525416     
  0.104332513765305       0.326703554293786      -0.847514669479839     
  0.795963475465622      -0.377216789412141      -0.358849109490065     
   1.43850383371199        2.04444900207300       0.140751388828342     
  8.235390045315924E-002 -0.677365673555266      -0.400426326095345     
 -1.335102273890023E-003   1.11793097793492      -0.782891208952140     
  5.777277146124139E-002  2.506277853102368E-002  0.716781584409293     
 -0.605233528557373      -0.435944192683874      -0.731255343502085     
  -1.17689289945490       0.180226865139083       0.131523609599200     
  0.722962474876412       -1.47416783496073       0.143189794664439     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -23.3453422406663        15.3131936175205       -26.6760818288114     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.48279262470829       -14.2948594886982       -9.87564226459386     
**************************************************
     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
--------------------------------------------------
  5.365245191242694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16625488368151      -4.473147374724847E-002  3.920601479606935E-002
  2.895485805321504E-002   7.81432237989476       5.485277944187420E-002
 -2.392500039066801E-002 -2.470659372405994E-002   8.02006375454721     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68295479561716        3.33775033878934        1.10935643822373     
   2.50765715948114        3.24615231594367        1.03434917499363     
   6.48687371526033        7.12639370588775        1.20511456458299     
   6.73302039180030        3.17427197107995        5.30418851800213     
   2.54303488719774        7.25346346074937       0.989052434573244     
   2.62308345047176        3.12386289679604        5.22987114804086     
   6.62991829550881        6.97922305480717        4.86444499787808     
   2.52394100871107        7.08295533423209        4.96466387519775     
  0.544228128897728        4.92708130813751        3.13102658384421     
   4.43197270862827        5.14109841898198        3.02730560040834     
  0.497808573282810        1.19925622984840        3.11340382128334     
   4.49449247199085        1.25757771048275        3.16035484291396     
  0.657810327590981        5.06815346679032        6.99460644535886     
   4.52742134045562        5.21827937299019        7.04269000982335     
  0.498155430763826        1.14294214636905        7.10527372858701     
   4.65337433021321        1.08182565635939        7.12422905921505     
   1.09295556313160        5.24117564737279       0.923226929805963     
  0.181443094308673        3.08626564431765        3.20514605793169     
   6.67905429696236        5.27305683613438        2.63923675471071     
   4.00199772105239        5.52718119808918        1.00942649229089     
   4.83423776932555        3.47916008432991        2.34055487051807     
   2.70853974703127        4.37125482523752        3.33671641938550     
  0.686482412967187        1.14478268730685        1.23751592067974     
  0.567454219433656        7.06393448568361        3.19741685084688     
   6.32316714438836       0.698529337378000        3.09996546473978     
   4.40373155815928       0.689109083391857        1.21366925776597     
   4.33559866236386        6.96502360407296        3.55488447174611     
   2.68600947350174        1.52063718665294        2.90582177361823     
  0.169529275456470        5.19644837399871        5.09003084183673     
  0.824650638138652        2.98396255625161        6.95440544496866     
   6.26490930543538        4.66482754210327        7.30624256458030     
   4.95171839533916        4.80147164181648        5.01247065732326     
   3.93484602221742        3.15659519131619        7.33874547617525     
   2.48815825014347        5.12293198388759        6.45273529976801     
  0.328059763086216        1.17394308924935        5.07637124212095     
  0.189649689988042        6.94935855507812        7.37226357590954     
   6.51995685299338        1.57150118972189        7.24482760496284     
   4.77201624576700        1.74116415608658        5.04858467509412     
   5.21173729286582        7.05231047436743        6.86117711977438     
   2.65169892852469       0.967204358964602        6.78776529638047     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.895782515698     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -7.466479667488853E-002 -0.823355331245975       0.305146047163531     
  0.598628824832801      -0.150715332824924       0.863553908808243     
  0.624498975703102       5.854914076401032E-002 -0.900978938610875     
 -0.609106373494948      -0.652226227436103      -0.222043840612238     
  -1.57730281534585       0.138473107610118       0.461222289761300     
  0.749446276174388       -1.49436828614521       0.182785087104822     
  0.218363541021401      -0.294951176159381       0.743303946481467     
 -0.885093225791644       0.109676613735278       0.298975199325745     
  0.185310714601634        2.03753690301079      -0.576434581281816     
   1.10164243249525       -1.30011010998912      -0.182226818671161     
 -1.785725154519748E-002 -0.325140360602898       0.223842571793061     
  0.987111991921807       8.876592916681673E-002 -0.968896088918144     
  -1.14068688183498       0.975228610315747        1.17374827064566     
 -0.623163306867969       -1.77201567937724      -0.360543573157864     
 -0.694523821915901       -1.23484197323107      -2.651612579061508E-002
 -0.460584101663524        1.63494770983806      -0.659345190476160     
 -0.678992080700224       -1.79117089068345       0.424186001559229     
 -0.505514725684704       3.577135931732330E-002 -0.414472009314471     
 -0.474822117434964       0.651176872162312       0.131343870898390     
  0.892416917349530       2.637984170347992E-003  0.289198507980446     
 -9.553426493138645E-002  -1.40385879645955       0.345223196701542     
  -1.05236134558474        2.12353479670731      -0.401530503003875     
 -0.703944183267220       0.775712288982109       -1.61606067929775     
   1.23528733748616      -0.535342117390358       0.213749725713043     
   1.29208725461672       0.837895357650182      -0.552672584321497     
   1.11339358969640       0.620986696640168      -0.584276833542898     
 -0.842611491177299      -0.627578027577999       0.258852021581054     
  -1.13441836312006      -0.339973882285144        1.49240731462477     
 -3.708995410170375E-002 -0.356436182436667       0.398907378282763     
 -0.610359534220187        1.82482156653887       0.602598106084227     
   1.50095682928928       9.230670299897323E-002  0.514082129829168     
 -0.123296402879541       0.208405487471373      -0.458752216335437     
   1.28399940088511       5.440212181156132E-003 -0.220900490511498     
   1.63556595330944        2.15390278145753       0.151911968465024     
  0.188143761676428      -0.603134428561441      -7.826260571288829E-002
  0.112556495784885        1.13469958890265      -0.893080918689636     
 -0.337914391894679       5.809695606268335E-002  0.581957854333501     
 -0.538641275607774      -0.278536274183121      -0.721408481782248     
 -0.998395316561197       0.186671210925571      -1.216406808962123E-002
  0.494221259049219       -1.77649477284250       0.192052462617358     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.2913257796263        18.6577133938355       -19.7460611367653     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.73191228123115       -14.2971736225798       -10.0072243174699     
**************************************************
     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
--------------------------------------------------
  5.365245191242694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.16892351159153      -3.712084623491103E-002  3.146444112716454E-002
  2.894315912288669E-002   7.81585887206391       6.071623884748872E-002
 -2.390311172366230E-002 -2.468398998763203E-002   8.01272630409704     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68117535958204        3.34140161090265        1.10443715268772     
   2.50939930388702        3.23691511039063        1.05166696114712     
   6.47681504297847        7.13786072783085        1.20574388983687     
   6.75329226288798        3.16048403463316        5.29940460521940     
   2.55475676771526        7.26316517540662        1.00590293081772     
   2.62964333000172        3.15014582765483        5.22361286978930     
   6.62558684920329        6.98801686142470        4.85343698704858     
   2.51732262949929        7.07592932991336        4.97251687268099     
  0.550826180734706        4.91564417440589        3.14962976675093     
   4.42565002101071        5.13377345327734        2.99717503786288     
  0.505296257845022        1.20364970718248        3.10895106422785     
   4.50975112679959        1.28239065171796        3.16396257538027     
  0.679609461209296        5.07704802408081        6.99316050261446     
   4.55846425493087        5.21802846327392        7.02558878545696     
  0.504393864514888        1.13840507292182        7.07337000985279     
   4.65998704280489        1.09409939719496        7.12576266526932     
   1.07456880906601        5.24431645270504       0.937631484047313     
  0.224133254298390        3.08354726772552        3.20209754692856     
   6.68368529105589        5.26067944643898        2.68697741101967     
   4.02918134223429        5.54822805077396       0.965388947556248     
   4.88749528732521        3.49306474118645        2.35287310418660     
   2.70424250342246        4.40991736307385        3.33555565380570     
  0.671854041714521        1.16570051700412        1.21686112487026     
  0.542039289199236        7.06123465948879        3.22204350949827     
   6.34825157339067       0.695207510414655        3.07521427780858     
   4.45009573213799       0.708919331436956        1.21446453968623     
   4.33294034205569        6.98975317171231        3.53718018320029     
   2.66295259226956        1.50929811391024        2.89928567446208     
  0.124104220097806        5.16812568829788        5.11558079588589     
  0.807521583886880        3.02868191578942        6.99955959935525     
   6.29090467373752        4.65109571053478        7.30303561540684     
   5.00486881673342        4.83431320899631        4.98013957091752     
   3.89041080696256        3.16870216288476        7.29900735604836     
   2.50499099092860        5.16866949916343        6.40183305601790     
  0.311467446102904        1.18430528575285        5.04438515289009     
  0.185980440310654        6.96674115387413        7.35256244459253     
   6.55013404090892        1.54702182567554        7.27845796384729     
   4.78152397531081        1.71372461789695        5.04295371950955     
   5.17316525338536        7.03561831754339        6.88370371136348     
   2.68588878438667       0.990723145610288        6.77598076253953     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.134179137152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.545702566419469      -0.861247099174100       0.301067973409260     
  0.285333855683517      -6.027954161933727E-002  0.717969607855911     
  0.853009482281096      -0.165817650190630      -0.801533100965014     
 -0.571665996481355      -0.384018708081160      -0.240095402863612     
  -1.53553039608301       0.166618307555220       0.466573842274632     
  0.547905610455113       -1.63357459944259       0.221832177847522     
  0.137085281513149      -0.556087500476715       0.723034486599544     
 -0.628574068233968       0.323072839215267       2.289199840809398E-002
 -3.200204949590929E-002   2.28081168633220      -0.640600050449034     
   1.62660906226776      -0.323092692861204       0.219983771026537     
 -4.799115307415670E-002 -0.534012437774572      -0.122916938444633     
  0.805940292068706      -0.218900309872805       -1.13178262148585     
  -1.38950899694996       0.935636075155944        1.32130385006025     
 -0.755556644178417       -1.68977229358612      -0.450715561967397     
 -0.663079219520417      -0.859750483764479       0.283556636371734     
 -0.441757165561378        1.49225774930264      -0.749838218515210     
 -0.362979406649707       -1.61946564151281       0.300649739074356     
 -0.581965137090475       5.098163349843888E-002 -0.368729857770413     
 -0.290357331344632       0.827411526259195      -0.179239395537268     
  0.791265400867163      -0.150937210207448       9.647998936523219E-002
 -0.806956193124326       -1.71649323533703       0.357747995009443     
  -1.24435642481514        1.77476862890691      -0.416402763935818     
 -0.482789560225201       0.586443061802086       -1.34161159895708     
   1.37661075205486      -0.524274384186147       0.156586136192439     
   1.03966219078774        1.11070233698404      -0.413372996493586     
  0.652810157991563       0.695341884805017      -0.690122767925480     
 -0.954474212103745      -0.887530724789289       0.177663554131008     
 -0.598687934961674      -0.288762113659209        1.42018145723219     
  0.202509745906865      -0.294445536155963       0.250715798009912     
 -0.397574641301030        1.29392387992914       0.243855719650694     
   1.18477238479908       0.164461726979354       0.406255061844154     
 -0.280469288396019       1.703866455502489E-002  0.288137608754467     
   1.61824726097496       0.402771826956864      -7.224752328952240E-002
   1.51710425592394        1.92628994954586       0.290268615371522     
  0.276737839435793      -0.475111641999531       0.363218619588513     
  0.270914997603043       0.908220808503405      -0.908861403111489     
 -0.769986499246558       9.713393936654638E-002  0.309531844425372     
 -0.421671457401119      -0.106290315933075      -0.505644595687168     
 -0.755964566642040       0.106880574370324      -0.208542505806651     
  0.271693099522779       -1.81248897019389       0.287130796890787     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -24.0499731557612        17.6368065444209       -16.3079819878060     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.97215285605578       -15.4771210406404       -9.17572288792597     
**************************************************
     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
--------------------------------------------------
  5.365245191242694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17063170784730      -3.091245697011404E-002  1.969227683611653E-002
  2.893521496281415E-002   7.81825449163643       6.639344741776658E-002
 -2.388202017637830E-002 -2.466220941161772E-002   8.00565606162524     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.68055266305014        3.34204817749476        1.09797291816318     
   2.50974038801433        3.22718296679971        1.07126324665841     
   6.46784031708705        7.14884544785121        1.20298349054008     
   6.77331733060755        3.14569799385213        5.29133668507307     
   2.56367200271481        7.27335030775233        1.02235667407461     
   2.63675774146748        3.17393068900360        5.21649202361219     
   6.62009934882828        6.99518824794012        4.84062840286004     
   2.50825872440806        7.07008486442703        4.97924462193699     
  0.557762066817247        4.91485828804243        3.16425516332501     
   4.42529140611643        5.12602532659634        2.96639879266865     
  0.509938862545533        1.20770623270914        3.10448262629724     
   4.52826866135895        1.30740449235987        3.16145158240170     
  0.693606408145661        5.09382420503092        6.99951035555606     
   4.58345195604142        5.21250334928948        7.00407179995948     
  0.508320974302251        1.13117608129326        7.04218845800466     
   4.66072986077121        1.11250242309184        7.12428587796814     
   1.05579456568750        5.22716493163885       0.951171606011656     
  0.260602515029670        3.07719610908533        3.19733184406452     
   6.67846020864793        5.26354157075411        2.73005934466484     
   4.06575392864747        5.56627529101567       0.919837153879762     
   4.92725272579505        3.47357913334671        2.37091190668654     
   2.67693322736744        4.47485337744707        3.32904594632296     
  0.655749168904705        1.19188620644522        1.17932032493675     
  0.534984637094320        7.05233608842473        3.24480944269314     
   6.38492699683146       0.709696507107630        3.03748122730785     
   4.50325980779470       0.741337890805837        1.20345574787343     
   4.31781459624823        7.00693484641044        3.51826582451727     
   2.63903071687429        1.49417218891870        2.90533327580592     
  7.916729154729837E-002   5.13460580950281        5.14693684786276     
  0.785346077652450        3.09111434202671        7.05099202650606     
   6.33128248953351        4.63548177958134        7.30129411740294     
   5.05193791529805        4.86523205190659        4.94617758818385     
   3.86542826058119        3.18247634501596        7.25603469048844     
   2.54249361821433        5.23952972804135        6.35809730636013     
  0.296071783473219        1.18442720066293        5.01476518991698     
  0.182842779396309        6.99338122588854        7.32317943490734     
   6.57722193835655        1.52213499791063        7.31668132703888     
   4.78458532388782        1.68487616067889        5.02308588506346     
   5.12812879129046        7.02289527771497        6.90037033922153     
   2.71883248558678       0.991499726857244        6.76663179277866     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.614055410420     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.08277362603364      -0.958430904914065       0.287714830629155     
  2.683734973366105E-002  6.641153574927406E-003  0.521229692641517     
   1.02998916544589      -0.291911667790218      -0.824394107985524     
 -0.542411503544739      -0.118742767778180      -0.217803389600451     
  -1.38116643789111       0.132453661514549       0.471208835078267     
  0.345042290890382       -1.53367903212515       0.184489661432900     
  6.903849313932409E-002 -0.745179697074542       0.656221204927149     
 -0.406838744356942       0.655425156582630      -0.325236329885805     
 -0.252175122239336        2.32365689579860      -0.648832611210317     
   1.91338287541124       0.261572109285844       0.522053703644517     
 -9.732471282447548E-002 -0.766628739432347      -0.574621397105346     
  0.656807422312953      -0.484081761226660       -1.35719708884625     
  -1.46056382287011       0.832234570499775        1.32024861820462     
 -0.662687549066679       -1.46919747419912      -0.460629355737433     
 -0.620270932890665      -0.349773263131935       0.587278062235576     
 -0.305693511633385        1.25734490015229      -0.780854155872940     
 -9.475852220038196E-002  -1.23234144027774       0.192758695582355     
 -0.615830136848713       0.237590231076162      -0.318203876529205     
 -0.136537374229152       0.858409444784473      -0.416455056712709     
  0.657298770251087      -0.294952659358783      -9.384965512505103E-002
  -1.43798496100415       -1.59666262612967       0.474861306857558     
  -1.18576083707637        1.33420473903107      -0.317665376697255     
 -0.181541020834399       0.367561375033260      -0.891679276504670     
   1.41414167111735      -0.450309337182281       5.616647457995359E-002
  0.788235794757588        1.18109608931918      -0.153386710562817     
  4.868279904640357E-002  0.666318368291066      -0.724196244605096     
 -0.839745338720479       -1.01639657922799      -2.863260605440567E-002
 -0.182871279375406      -0.195973822841271        1.25085936990169     
  0.444721056967966      -0.150739484440311       6.585225761132939E-002
 -0.108879942036413       0.577927157831593      -0.165950604678439     
  0.613829870702183       0.369430689905972       0.201803519488480     
 -0.397894083718965      -0.174452702218263        1.08373784881351     
   1.74723564272671       0.729469509453848       9.575943739788849E-002
   1.17406934109045        1.28446738331953       0.546502931750605     
  0.331784716859505      -0.320810945467516       0.808354576951135     
  0.411651845992072       0.529457122429621      -0.825864308237442     
  -1.12890640165284       0.169018377508600      -4.164724095716511E-002
 -0.283255570060889       5.768672374844988E-002 -0.126583508288713     
 -0.453717553259400      -5.097238095051276E-002 -0.437730983273303     
  2.964326070518449E-003  -1.61626930310750       0.388005152684404     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -31.5737210463395        12.8992244738428       -16.3989422150260     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.50214626632951       -17.6922781943314       -7.24404792860895     
**************************************************
     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
--------------------------------------------------
  5.365245191242694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23404659131256       4.959063029701286E-002  0.125329953781694     
  2.949774981423012E-002   7.94701988360087       3.855482696055034E-002
 -2.355296301091057E-002 -2.432240244912074E-002   7.89535054825121     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.03587868047412        2.32320726223142        2.36123196788789     
   4.00587522478776        2.35982315116630        2.14356299675391     
  0.309857252110077        6.28196051263921        2.12968725788609     
   8.18865500793743        2.57615178785379        5.94094953499814     
   4.26545390226232        6.08318744559966        2.23535715930789     
   3.88559031345204        2.07628690705934        6.35936429426212     
   8.09769735756015        6.55405470992247        6.27219167382206     
   4.32968598235588        6.14580684775773        6.14180706935780     
   2.16253677204888        4.35015255692344        4.10375140784554     
   6.04461983123268        4.30604908826656        4.18192478019451     
   2.15297141633063       0.161550447623927        4.12303661800247     
   6.10130340476600       0.380015402442160        4.16247778013518     
   2.01051265189729        4.34958034452219       0.181108121899512     
   6.18766149464978        4.30805570846760       0.277787250401864     
   1.96346679350063       0.271805585069879       0.162826745102958     
   6.22779792576014       0.397298141026705       0.169312176300384     
   1.93389914836989        4.59014553073090        2.11014718263482     
   1.57950865927875        2.04767746183332        3.79982175953001     
  8.250918364384074E-002   4.36134375979843        4.39535830103899     
   6.47205405827173        4.46379610253019        2.35647245260910     
   6.35654035247034        2.44954918738343        3.92529456220780     
   4.10232653948009        4.08456615568589        3.77821131970760     
   2.45636962304434        7.66645706876398        2.03416461384830     
   2.62217071690761        6.30844407785231        4.35077321010705     
   8.02300190006425        7.70024824230446        3.79021920286079     
   5.58224901033859       0.413362084060660        2.26934843536256     
   5.66883215278605        6.20506566946771        4.29907834632832     
   4.32625292980723       0.671819470220717        4.58961870324655     
   2.51822018204170        3.85064320475968        6.15508576778524     
   1.86550537114179        2.13174720048764       0.709047191051916     
 -4.950732037125362E-003   3.90408876972130        7.71389127263650     
   5.74354494415076        3.96696077513598        5.97983225685043     
   5.71193536648536        2.31462569999829       0.394343480485502     
   3.98459723244655        4.67766367470034       0.370057138736676     
   1.66767912607674       0.617401447044774        6.19024498885726     
   1.71202888104330        6.35674488138715        7.66902215689114     
  9.715249800082329E-002  0.312959495153058       0.563721014688209     
   6.38680955868467       0.432630536926579        6.09137952198285     
   6.41107319307192        6.31551512042951        7.97576783183341     
   4.03733373234371       0.174414744402451        7.64473446200163     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.615206916154     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.953232436067335       0.175988622705582       -1.57817784555418     
 -0.112081026933541       -1.35689915348003       0.197869543080826     
 -0.964115569532488      -0.964987710152385       -1.54259782127336     
  0.203369828700926      -0.398736000906022       0.643528605353316     
 -6.061405619095617E-002   1.46708327330902       6.084746597269727E-002
   1.40502368365217       0.657594625790311      -0.413477069381326     
  0.787411661543909      -0.397681706907607      -0.245272700224064     
  -1.29231607971644       5.967572594898404E-002  0.947376484468052     
 -0.485359956742411      -0.892478421149776       0.841814555906935     
  0.379610294216262      -0.430623767548359      -0.214018660615052     
 -7.468964443389034E-002   1.50957645090407      -0.354589283766944     
 -0.331988150297133      -0.430028535183434      -0.668352008824818     
  0.159291005965017      -0.612730210384350       -1.02440079932565     
  9.605753293112967E-002 -0.331162111059986      -0.433264955722232     
  0.256486706339148       0.250004640296662       0.685438235919935     
  -1.21790878960966       0.152643435469437        1.20774908835159     
  7.898347603466188E-002 -0.341149202744741       0.430620599161220     
  0.465515697084389       1.880699606335368E-002  0.188083269912464     
  0.152436773377686        1.03514620628407       0.163347427972027     
  0.180855945441957       0.403129578731911      -0.904174576411901     
  0.608524066182606      -0.578604647643485       0.529542488220768     
 -0.235731589425047      -0.352738390729670      -0.484634296516694     
 -0.309341951164353       0.556774709582424       0.694658979201460     
 -0.510428504714513      -0.443001116340151       0.330189123035791     
 -0.200880056833141        1.67319930264394        2.02837872255243     
  0.558974529502720      -0.484516164022684      -0.401822726060919     
  0.755587872668550      -0.285831069912144       0.158817561633534     
  -1.84886031637875      -0.152114175879548      -0.714402112987860     
  -1.57103655399516       0.987892976158702      -0.410911309141384     
   2.00747600300218       0.323591208926310      -0.396110126847774     
 -0.171572685750959       0.752285104080509       0.207673281933699     
  0.323626697993703       0.630885760585749       0.876162506280897     
  0.537736846995754       3.483618722232718E-002 -5.653498711113605E-002
  0.660011226716578      -0.738038452928543       0.258485161171952     
 -0.452965354112743       6.703747916591182E-002 -0.917748716153715     
 -0.170126885694228      -0.983528994443840      -0.204849634443553     
 -0.666992172336029       2.250013504524220E-002 -1.759964895917526E-002
   1.41346058556678       5.352346099008943E-002  0.182552944684603     
 -5.229596406958787E-002  9.160726960402968E-002 -0.188265079518134     
  -1.25279622994844      -0.764792631027284       0.524629847698183     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -58.0929239111398       -9.87252333707817       -4.56062388533876     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0439314188619      -0.143999174835556       -9.33834203966575     
**************************************************
     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
--------------------------------------------------
  5.365245191242694E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.23026184405160       5.806656679936322E-002  0.136024832809897     
  2.943866699074615E-002   7.93841378551634       4.764556843479804E-002
 -2.356554399030256E-002 -2.433539442994710E-002   7.89956790478869     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.02492835668056        2.33754882757797        2.37234815801485     
   4.01696025260360        2.33463386500672        2.15909756771942     
  0.326307788207242        6.29555427275891        2.13673623955826     
   8.18090624380764        2.56577727107668        5.95853385531618     
   4.28884845519980        6.10350362965228        2.26807522356193     
   3.87606908964144        2.09075590369004        6.39225080286575     
   8.08318257436752        6.55078521056953        6.29956176126426     
   4.30115141439191        6.14361822979035        6.16005171362397     
   2.18040454698533        4.34055816136412        4.11741230393559     
   6.07411639570601        4.34892814962995        4.19555219726020     
   2.15534739044769       0.169694190605303        4.10275379335768     
   6.09917736569724       0.343267600187495        4.18051258250772     
   2.02169014837894        4.35745309042511       0.168002741713589     
   6.17205972466774        4.31682384939491       0.278700025462643     
   1.97806049796730       0.249691622544323       0.185456816528819     
   6.21610451528659       0.399625634109255       0.193524379081224     
   1.97895255030338        4.59071798329404        2.11587210941228     
   1.58862363909138        2.09361689705937        3.79291555748697     
  0.101208995434919        4.38547480281567        4.47730043825081     
   6.47154542426501        4.43104074335803        2.38565295850062     
   6.35080376941340        2.43128170621020        3.92650252091782     
   4.06540269576169        4.09174280226351        3.74282098447975     
   2.47565799992705        7.60796023331902        2.06313619809929     
   2.65002316185933        6.35913285060620        4.37871759991156     
   8.03564942441040        7.72550104358128        3.79761469916203     
   5.63442101392377       0.364356998781213        2.24450530042018     
   5.60386657582804        6.17626820592401        4.32826590156881     
   4.32451985755838       0.630567185193760        4.59450607238808     
   2.47865285807627        3.87843774737374        6.10381665901541     
   1.88847954462941        2.10404418174187       0.664754064289692     
   8.22085664659078        3.95606883596722        7.85033183481344     
   5.72998327845871        3.97271716023852        6.02391503175948     
   5.74136551183477        2.31632547835392       0.377885290965581     
   3.98463101810244        4.65429961575340       0.360055456274011     
   1.65496215850242       0.578455301365693        6.16443236549612     
   1.79397176800013        6.35539680303524        7.70164966228136     
  7.893456035570641E-002  0.266544018327357       0.534216243566903     
   6.43926164505108       0.448483853721140        6.11773261383124     
   6.39191341702454        6.32819891661530        8.02349987439289     
   3.98859523164514       0.175136109550907        7.68343933107646     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.943190433405     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.827854599976622       0.150839307588195       -1.47969601799965     
 -7.575712529655723E-002 -0.956798227078411       0.285841287433937     
 -0.882459155992502       -1.35490865002913       -1.57529385029585     
  0.153877342607962      -0.370987774317018       0.623678798316432     
 -0.180345113315748       0.890444337002791      -0.313275989690392     
   1.27999330719713       0.585395486067098      -0.712955248723305     
   1.16142340039332      -0.422846284296933      -5.736887428047608E-002
  -1.43137272859167      -5.072344724217944E-003   1.22199871576906     
 -0.584783138204356      -0.771641985215100       0.562738323144141     
  0.263815384681694       -1.53863767252055       0.461048231768618     
 -0.192918655213814        1.87254493625621      -1.711977739417215E-002
 -6.456186297001454E-002 -2.016286893471810E-002 -0.674162971523655     
  6.595307904027434E-002 -0.578036392358852      -0.719589635698620     
  0.167410986677896      -0.332902051905996      -0.430609352981925     
  0.238043273414308       0.463091800863461      -1.698091620854828E-002
  -1.13324160729109       0.103493524346835        1.10062554305729     
 -0.316745653798346      -0.273826730110954       0.688775283699584     
  0.510898862901110      -0.347916611250205       8.981647668141103E-002
  0.632530629490330        1.15253333300944      -0.168670710723059     
  0.351762500699658       0.675798412196944       -1.36340146393954     
  0.628276285538797      -0.329830391946279       0.570783771039711     
 -0.692710650302726      -0.558669744045537      -0.303413254513681     
 -0.586271259527673        1.10456748645620       0.684222318629573     
 -0.630385737424740       -1.19039931990851       0.225519586536783     
 -0.312496972265941        1.52672235478773        2.12638764836371     
  0.305326679467159      -0.261826634820953      -0.596104428048436     
   1.23778720091569       0.365269335272023      -1.192883821062091E-002
  -1.69795021851443       0.184217925260746      -0.484383366332396     
  -1.06283846683955       0.719254614778982      -0.307104938639539     
   1.86547517911045       0.424429380555334      -0.188902905213523     
 -6.748733104177167E-002  0.870838689830076       0.336016644470324     
  0.327693519853877       0.710276358132937       0.498809576256329     
  0.342802545738587      -0.460393634711176       0.113692410960732     
  0.721048414149939      -0.784535296430309       0.283456619355904     
 -0.336786752656498       0.165032735520397      -0.710892897614305     
 -0.571449693587050       -1.28818390268759      -0.436747082486047     
 -0.228835815199956       0.150663091713291       0.134185613643299     
  0.978316675668052      -5.119288647661274E-002  0.462499280849422     
 -9.683200417687582E-002  0.263553223465987      -0.279588775127539     
 -0.912026650306521      -0.483321687267715       0.375398481433849     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.6976341576941       -5.06066229816652       -10.8100063411326     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.14882502033965       -3.88239330182274       -6.03004043646456     
**************************************************
     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
--------------------------------------------------
  5.313727078000337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10382389896931       7.328153953910450E-002  3.477080340480199E-002
  2.841711526880428E-002   7.72835442742438       0.128012966285866     
 -2.390893788659430E-002 -2.469000648195816E-002   8.01467933200994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01037183189040        2.37315025838890        1.95910517553214     
   4.14161390591134        1.86122946530192        2.41456656990376     
  0.247558849625515        6.14972817518162        2.29259024378325     
  7.255224821834139E-002   2.16091407408003        6.06201103983255     
   4.41564845163789        6.03938468254718        2.49251027947715     
   4.21196142418219        2.35237746388663        6.41942696848789     
   8.04405669944088        6.06514912080967        6.38132466174698     
   3.57346778099999        5.99766000878100        6.47504179692782     
   2.07803113015041        4.17993289328595        4.04253175653956     
   6.14534640484971        4.26348090677963        4.24704714921363     
   2.13968869547709       0.382807907233800        4.18908724426468     
   6.23450213690980       0.453899017858876        4.27161849705771     
   2.01201028623215        4.01351919028816       0.243957978257388     
   6.14267474759914        4.20002840968619       0.280927112333426     
   1.99511093302226       0.425502151258391       0.286093499295632     
   6.15450878646402       0.271489546148005       0.149386618252125     
   1.53017940881589        4.22745767652100        2.18778297661191     
   1.66083347174417        2.07654126360176        4.12750980729845     
  1.524370991774202E-002   4.35275496076598        4.53658854774043     
   6.54282933384777        4.57323843995945        2.18596173615739     
   6.65843052996685        2.29140397006130        3.95288042225556     
   4.21154190568560        3.95172187966916        3.92897524993905     
   2.61553101220336        7.62209963235208        2.17262403139282     
   2.36444938776636        6.18411385952488        4.36730215491932     
  0.154778261051279        7.62965961776297        4.04582918866171     
   5.91170770490020       0.162469772977105        2.25216727414445     
   5.90501226757230        6.26047776072852        4.52068447207137     
   3.93914440631471       0.686046905912531        4.55194283100418     
   2.29642601715515        3.95279324645061        6.44328159878614     
   2.09173359164886        2.23774851976064       0.677298460238615     
   7.99063841994818        3.91501803347572        7.57166484706761     
   5.81759084325865        3.53116706813140        6.26233181413186     
   5.83760960538754        2.38056457216234       0.566851214870952     
   4.08674026966449        4.50955980376989       0.579815908344420     
   2.05029058008579       0.540744036468522        6.28608006008781     
   1.66091649571404        6.13851015389778        8.07482523622114     
  7.311122349512800E-002  0.448581241356759       0.272727850843914     
   6.40777509663392       0.548023395385496        6.27077911719554     
   6.37247785346285        6.09483636423206        7.91426343637763     
   4.10544600930496       0.173570435919114        7.89322189611661     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.069105003728     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -1.116733608380224E-003  0.198779439353522        1.27688080019525     
 -0.168819594215810        1.38967732428166      -0.843872808571053     
 -0.343990714354209       0.315271743673927      -6.704545975834494E-002
  0.216934843435900      -0.242597159527186       -1.13101624993289     
 -0.814747941508372      -0.449917438516380      -0.394373954300361     
  -2.74924701635714       -3.22730138350718       0.201653803315328     
  0.244251721553965       0.660414077549981       -1.21197124976319     
   1.37866592127813        1.72270742255530       0.180125051303766     
 -7.962041978646145E-002 -0.729204534582911        1.43934539431763     
  0.930549150208825      -0.477874892232821       0.588930014630445     
  -1.18726880379917       -2.49427633335555       0.923024611446673     
 -4.378939456424584E-004  -1.54141810463919       0.284202026896288     
 -0.157551489155552        2.78135177722679        1.15946684224870     
 -0.818216892115906       0.897636702315997      -0.710504987810078     
   1.35982550940186       -2.23756622786475       -2.03122074696704     
 -0.922057148042710       0.676897132659636       2.171786698700242E-002
  0.108803127706608      -0.114270467291285       -1.27898531824344     
 -1.003994403513949E-002   2.52775181445707       -1.12290706278354     
 -0.832716743705788       0.466566441987053       0.274548459855615     
  0.175628300606805      -0.194464958373397      -0.444449431931839     
 -0.942710048056313      -0.564412807471045      -5.690625169107669E-002
  0.261608004636830      -0.212472291895459      -0.162143182808479     
 -0.526144736210215        1.00436539162951        1.14798231441181     
  0.426674061788621      -0.960641597495233       0.395278427772392     
  0.571154720112940       0.503953495039074       0.361822886119017     
  2.111238945875491E-002  0.296884363103044      -4.570823689151005E-002
 -0.395449599635138      -0.559151936042031       0.317715007718258     
   1.59149604040914       0.367791323609753       -1.07802988450669     
  0.422129218617274      -4.387113107377345E-003  -1.28592352674177     
  0.707018970847829      -0.948124543548558       0.286337252855209     
  0.557199414057844       0.316468799431098        2.19549001939391     
   2.18519791006979        3.01210440575978      -0.263421409165983     
  0.250803333999776      -0.457416729736372       0.859594530945529     
 -2.863083965457229E-002 -0.179819608594001      -0.384429141570482     
  -1.18347259139032      -0.370451308552253       9.574352380382510E-002
  0.494775809805002      -0.812473741825865      -9.451927005995540E-002
 -0.512349653406001       0.665434834007900       0.965575358088887     
  0.276117725947801       0.581742340611494       -1.47532994796772     
 -0.603674317956311       -1.64230709865821       0.661401585995819     
  8.248958627429728E-002  2.680503798656327E-002  0.452093676465651     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.49336375473160        48.9241380252749       -3.88682233590674     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.42535280469887       -14.1243175800751       -7.04753290202206     
**************************************************
     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
--------------------------------------------------
  5.313727078000337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94188920650986      -6.901306795743269E-002  0.241846453439068     
  2.904601439632431E-002   7.96868458776033       0.217734819377505     
 -2.381420589197817E-002 -2.459217973875984E-002   7.98292356963875     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.206673425153563        1.81612811131710        2.92612040441642     
   4.29024540020644        1.89533385302007        2.98892628148138     
  0.350526962546228        5.81234033801102        2.96683524358407     
  0.466636244973744        1.84358637401680        7.07322766253580     
   4.27509172262578        5.80973356403752        3.33136211787341     
   4.63167466428226        1.90799926597560        6.88258748505005     
  0.320715569903792        5.72015864081399        7.12607133781849     
   4.32461849839033        5.91874522864013        7.14959205785126     
   2.42322487338695        3.78909266770476        5.25643420626224     
   6.42184429475100        3.86123266983376        5.13683597032543     
   2.38055475872944        7.82375072310190        5.27614204127526     
   6.34147196794558        7.79214010577901        5.34179861086377     
   2.38678993360947        3.97590848710743        1.15842171748801     
   6.39940466801360        3.92467108287395        1.21507946510893     
   2.39648642807006        7.78498149226620        1.21151105026222     
   6.30593455220941        7.71900118324628        1.33045796387709     
   2.31867740047373        3.39090681917670        2.96824373630300     
   2.37376675919462        1.99869826496664        5.46209037315817     
  0.409868713453466        3.94311801510318        5.41125717865320     
   6.80247672615145        3.63359495533082        3.13680187593259     
   6.34506859042645        1.68957176313430        4.92840842551446     
   4.44509170920597        3.94046677630476        5.20129770964211     
   2.93861558019141       1.445309546159029E-002   3.28955123981283     
   2.23180642573223        5.83179879376423        4.71551737090161     
  0.385515637307652        7.94835116608107        4.70405833889250     
   5.95455703133511       0.208848911169167        3.23266992107167     
   6.26479600965903        5.93265510549328        5.22610990806878     
   4.44748260278276        7.82846840785579        5.85744687716682     
   2.56425787735553        4.18481610933401        7.35709823716552     
   3.00111089224848        1.74607837947139       0.836982934303273     
  0.547961449021359        3.53202226171036       0.634576923504934     
   6.30733681989172        3.97562733437631        7.32679127342645     
   6.05959720201103        1.89875963834519       0.936718996986998     
   4.40795641163851        4.29580029004637        1.53896559419255     
   2.00495143428713        7.76115522018230        7.17452300860744     
   2.01019060884725        5.96304683869667        1.38022032593081     
  0.349335411338754        7.81618471685639        1.44196779750768     
   6.81678512466335        7.70347464735866        7.15854245139234     
   6.68870235355864        5.81911026899378        1.35328995312063     
   4.23793432689757        7.33665637862340        1.07807530653275     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.859609714265     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.503744431401901      -0.721663371414037       0.176731380920861     
  0.109263370789344       0.247960913936834      -0.670848269081298     
  0.176459031534338       0.682412657104944        1.48455807116010     
  0.197203859419785      -0.676573990834848      -0.826300180756581     
 -0.236757498049725       0.940588864390615      -0.349261270789378     
 -0.998580354564304       0.264452701449814        1.29874789391895     
  0.433443870741063       0.412352946234541      -0.408761845640678     
  0.373750693505611       -1.21178099342438       0.872030159686637     
 -0.882214695885334        2.06262443522371       -1.03789966661718     
  0.275634783453517      -5.425453720246618E-002  0.712606822882508     
 -0.548496163362834       0.427192057931038      -2.416648161167995E-002
   1.13082748341166       0.542270656681599       -1.08110939659229     
   1.26277448430750       -1.51915599637793       0.562845374795581     
 -0.638894338467519       -1.39007566009532      -4.010287515920202E-002
  0.347233998587816        1.46065588278001      -7.776459247501503E-002
 -0.507534845362643        1.11971154328745      -2.002747724459511E-002
 -0.990765588585510       0.546731047037468       0.736639337459427     
  0.426790494772445       -1.40631971105036       0.137537926891676     
  0.604846136499178      -0.488690191914588      -0.160683741827507     
 -0.446102928975227        1.06824581908529      -0.754705397958187     
 -0.118536930977432        1.76979658367729        2.08247604023450     
 -0.986783699273624      -0.395853469816112      -0.544845804027131     
 -0.301780070250666       0.231060409766650       -1.01822892454232     
  0.843343593008118      -0.922475009806547       0.911781377318523     
 -0.122643844513764      -0.392418279552431      -0.193089345825125     
  5.488439666312438E-002  -2.06519917912955      -0.824396161134394     
  2.814291927825247E-002 -0.343478904016184      -0.665421625565022     
 -0.317332969957695       0.194381815363313      -0.415562690795495     
  0.754719044168495       0.878293862813300       -2.07093996607956     
 -0.948646737653246      -0.142649989598115      -0.109479454781457     
 -0.561619981142555       0.405240895225337        1.23505585435909     
 -0.749008561094839       0.324829631853737       1.768605742372476E-002
  0.302030672520582      -7.026704886739508E-002  0.285023973042480     
 -0.289117879349764      -0.230857075663291      -7.578441196054646E-002
 -0.221071041928388      -0.994910752959533      -0.525713570115147     
  0.218344619420324       -1.49041747384828       0.201890865712198     
  0.910509856887634        1.96780562708803       0.570471957586078     
 -0.366104052487176       0.378025118918678       0.572128177103390     
  4.473970625868657E-002  -1.20297587205500       0.109475562966365     
   1.22705249067868      -0.193861163638797      -7.424781507930671E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -16.9808325456761       -3.93771591259575      -0.805106836837863     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.57765974416350       -6.29924628167338       -24.5947262707310     
**************************************************
     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
--------------------------------------------------
  5.313727078000337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91677486683152       0.168355045057922      -2.263406385350458E-002
  3.030715804095611E-002   7.95654021791857      -0.221882853018631     
 -2.389229820473497E-002 -2.467282320817195E-002   8.00910143025748     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.417527472104342        1.84776581211153        2.96202035817263     
   4.46214238880048        1.89998870612711        3.28747799682400     
  0.436776071057675        5.69197863956302        2.96085846611322     
  0.305088898191959        1.95498585215095        6.85733795100262     
   4.51159492830802        5.63361461397410        2.75852827503767     
   4.32545383133162        1.79346079574573        7.15653541393161     
  0.382626236407071        5.68577136680386        7.07965368560451     
   4.32697488703089        5.97098906959256        6.82501575578889     
   2.38761354218634        3.89886420027458        4.95418559517054     
   6.27722998911572        4.00575254874307        5.03660826161200     
   2.30399920908011        7.82334200954986        4.89556748109117     
   6.29054691425826        7.92975891955960        5.06270158928181     
   2.49663814462653        3.71278335636041       0.951718470642369     
   6.38688103791713        3.87675545899205        1.03025185165864     
   2.43841448965949        7.80584468055639        1.03372454384715     
   6.38045773426963        7.91580188736600       0.929571415078046     
   2.30113021650392        3.60422961528181        3.01709209399980     
   2.20416193870891        1.72932907764227        5.78087850495066     
  0.450256606104847        3.76269671660593        4.90890735969644     
   6.58267364977746        3.91817162628798        3.06247008471833     
   6.31253204124051        1.88400322135738        4.92005058521116     
   4.32675392943378        3.95012116582093        4.74591497581400     
   2.38105399813756       0.586480233501119        3.03930506963206     
   2.44765177977577        5.84208557930331        4.69530328623664     
  0.283990268382325        7.68918662731554        4.57335524463053     
   5.79661675823212        7.67417543241214        2.83185786950660     
   6.49063751497421        5.98628689741210        5.35610499709329     
   4.33718283940428        7.83058998464097        5.33924299453070     
   2.49126612042385        4.20166301734102        6.90679307970708     
   2.53439944766593        1.79711779423278       0.719770821825907     
  0.420068665993137        3.73652118072196        1.06175938170652     
   6.20076033429162        3.63208763511689        7.09248660954774     
   6.28184190294584        1.93717283415916        1.31486541981876     
   4.54375913876615        3.80585686268738        1.14806678729365     
   2.23744647166512        7.15651596680697        7.07011490032800     
   2.56351933125952        5.96798385874362        1.53998801584223     
  0.657385785318916        7.50353788462716        1.44172417861515     
   6.53413550695728       0.269037573283196        7.20045627851336     
   6.16195398406021        5.89361422580717       0.736047114151944     
   4.27372144698171        7.80245678435676       0.206958659573711     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.920999788614     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.277103289355320       0.283897040166182       0.470467023876197     
  9.316390341459345E-002 -3.233883461355763E-003  -1.06234906486377     
  0.771851660432015      -7.863400200407433E-002  0.854330213096415     
 -0.531156258599909      -0.406452378501373       0.740298497696877     
 -0.630844979777124       0.527772867475522       0.758915684880403     
  0.119748264273472       0.192617509342866       0.227184403041633     
  0.470150247074749       0.583680593285149      -0.375913400279187     
 -0.381821844210106      -0.939024171161097       0.215470110645643     
 -1.961279023874974E-002  2.968367672431030E-002  9.206215820422797E-002
  0.723989085862547      -0.494887686655012       0.256905286000769     
 -3.780450842307532E-002 -0.883750155252383       0.478848964799791     
  0.873461522145039      -0.986433866471109       -1.36008076286416     
 -0.187030660106024        1.10037297303050       0.464517974016731     
  0.198397453561874      -0.227411765952466      -0.380892670659524     
  0.854497685384069      -0.160426438746876       -2.03499498290716     
 -0.946816449350643      -1.603806641554079E-002 -0.198603318728975     
  0.148706589243496      -0.501137734682961       0.305825237657555     
   1.01594256458019       7.646714882040961E-002  -1.34920630900283     
  0.283050439661579      -8.110904726784876E-002   1.20945426701355     
 -0.716357726497682        1.18531018927917       -1.14517112866139     
 -0.201820041013084      -0.478756586121235      -3.605812206008643E-002
 -0.197505153930787      -0.459605913066576       6.885916888612111E-002
   1.85815800108691      -0.352029930891100        1.06109727650799     
 -0.411789649156969       0.905220093011391      -0.818997063283002     
  0.550672257238355       0.440562323915160       6.516345707566822E-002
  0.232328222541528       0.174849924738915      -0.544612462476168     
 -0.420179773234875       0.355175235768934      -6.253904006611760E-002
  3.007639887410552E-002  0.786810591495089      -0.931923760612528     
 -0.370501153810695      -0.122265333463950       0.599074574455236     
 -0.995894725177240      -0.574051271062798      -6.354328968388148E-002
 -2.866153115059749E-002  0.374589008678181       -1.01817570033436     
  0.575583837558465       8.445265325441105E-002 -0.262757682121174     
  0.554701360195306       -1.30485301292379       0.633010390556529     
  -1.55429765831996      -1.857914075315928E-002  0.343022042129359     
  -1.98524135112095       0.359818832480789       0.176064382318263     
  0.235829375628069      -0.941112397211501      -7.138099464965166E-002
  -2.02752837870920       0.611802869136367      -0.967509148038756     
   1.02797275967332       4.143876292608033E-002   1.24576664495663     
   1.14538164406840       0.245750918582399       0.218890025143698     
  0.158784787959078       0.675612655590026        2.16621693210966     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.9388214676501       -8.75126691998720       -20.8406845203364     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -22.4858139110723        23.2989536732533        10.7809011231476     
**************************************************
     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
--------------------------------------------------
  5.313727078000337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91253964973759       0.170522436534114      -2.195709440153655E-002
  3.036258735726899E-002   7.95434070439105      -0.243293474124935     
 -2.389654569560518E-002 -2.467720945810846E-002   8.01052526085637     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.430417960489733        1.82832533648184        2.96116861049776     
   4.45540688100302        1.89641532614129        3.27331932963818     
  0.437719535514567        5.67881202633623        2.93862281383622     
  0.293958971373999        1.96562985498565        6.85744778404603     
   4.51004670420692        5.62653831989382        2.76315329517345     
   4.34374364813372        1.79361754513728        7.16347648445582     
  0.372177296690694        5.67043464334297        7.08237368429957     
   4.31871741650304        5.95886001563714        6.80346657961259     
   2.37646193335420        3.89944613036927        4.95689646695111     
   6.24496024128666        4.01771506747673        5.07787815456913     
   2.31967524659571        7.83809245119117        4.85406658333311     
   6.26424066714667        7.94074598029126        5.01702664636433     
   2.49750962363376        3.72099003003121       0.941685860747436     
   6.39070834831029        3.88192464385216        1.01784347336286     
   2.45407878929958        7.82340653791879        1.01342513280661     
   6.42019953352499        7.92301102612917       0.932180438065002     
   2.33177515638627        3.60535745735112        3.05600118333200     
   2.17638676677423        1.67308252496406        5.76836578581166     
  0.480952752403181        3.76443607894115        4.94975679726872     
   6.54264450710945        3.91530475710803        3.06441973399736     
   6.32652904314414        1.91014604995086        4.94764558996408     
   4.35877609309627        3.97822115472698        4.70342303259522     
   2.39064025260422       0.543062057863853        3.05215794591676     
   2.41282468618690        5.89739697571487        4.65566663280397     
  0.277972712996070        7.69640519838468        4.57783927843207     
   5.76143413413638        7.69017912279503        2.78425183597207     
   6.50840862555913        5.96450469077696        5.31524822799119     
   4.33136089389149        7.84715006871437        5.33067866448499     
   2.45533130877257        4.18858617999046        6.91014086118528     
   2.51592809917833        1.81659654872515       0.710580601702214     
  0.445229853565643        3.80001116617936        1.08606639850451     
   6.21396610811764        3.56109323375122        7.08976397938515     
   6.24293033732114        1.91049890600235        1.31306786087779     
   4.51677413787864        3.79076060325108        1.18024813467413     
   2.31299746649391        7.15315208635297        7.01589781671825     
   2.57790914370203        5.90778491515755        1.50394197527939     
  0.660229628439114        7.48608178672221        1.43843310509132     
   6.49924037096337       0.246103859215681        7.19259655504003     
   6.16390366681408        5.84210015479861       0.774196821643757     
   4.28547490490110        7.78218779107317       0.151439963514033     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.545008743327     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.378788579754361       0.510208111928119       0.693798776939855     
  0.280817221954857       0.278380289527741      -0.994405800575693     
  0.796370066855678      -0.154437697818458        1.11251634960611     
 -0.385903977170244      -0.766953116932613       0.552477535985613     
 -0.696939953078124       0.485990980986584       0.661877712638555     
  1.247435018169578E-002 -9.374476929158489E-002  0.243867154650957     
  0.784267109961517       0.861109690194267      -0.572970960128166     
 -0.370890462473498      -0.733625834468715       0.284499234446767     
  0.399272641167428       0.229958339399109       5.376178755473902E-002
   1.29147020768692      -0.705617119457588      -0.323735094438007     
 -0.327217770981048       -1.30770528179089       0.761273894356155     
   1.26140443415906       -1.06220900964533       -1.09654209660949     
 -7.417214393643282E-002   1.30735762384271       0.709599888581895     
 -0.228472668341789      -0.423183480328021       0.196888631736369     
  0.937803435779917       -1.00594737346152       -2.31037133798603     
  -1.34467818617768      -0.281667435376833      -0.556321797863350     
 -0.123093168651513      -0.758241512424985      -5.319319348955333E-002
   1.17854629436738       0.478733760407560       -1.22336389496176     
 -0.339967990962644      -0.132285902690755        1.00749293555028     
 -0.249569559566686       0.958196817256689       -1.20794918209773     
 -0.364665612215705      -0.280287603186011      -0.281184258331980     
 -0.870887309222811      -0.422189861300531       0.488011051666064     
   1.76137973805470      -2.649959893487454E-002   1.11563291908373     
 -0.142527189049557       0.518610363893426      -0.794152699809124     
  0.431980850904043       0.548980869622150      -0.124066160913951     
  0.374087869791260       0.261953364643358      -0.259236175057542     
 -0.578392878999841       0.221134902122941       3.700185425447312E-002
  0.166304954930790       0.715679909890327       -1.17573502008081     
 -0.191714838527287      -9.667612603127174E-002  0.406726668810843     
 -0.951240556519902      -0.624870391299781       0.127081408995145     
 -0.243540262982888       6.675396954680123E-002  -1.06772341882791     
  0.429331338327934       0.495624885620698       8.282047133613021E-002
  0.824006837843869      -0.826850544583565       0.633797584015451     
  -1.11979613854699      -0.178803132893691      -1.907795519010145E-002
  -2.71021610328720       0.266571202628759       0.295658815274103     
  6.402728853958896E-002 -0.533597755130394      -0.270913892702050     
  -1.92708682780710       0.735561676175493       -1.14513260826443     
   1.25961991276418       5.628042737860162E-002   1.49440136183326     
   1.17324017848447       0.486926347142132      -8.881218146318122E-002
  0.173892047183270       0.959489680137190        2.58939753252476     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.2988929624347       -6.61945238315678       -15.3235658141949     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -23.3370690101162        25.3079520525938        11.4820033183755     
**************************************************
     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
--------------------------------------------------
  5.313727078000337E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90990567274292       0.171265875764431      -1.930190035530949E-002
  3.041810085117442E-002   7.95359763460729      -0.262906164077043     
 -2.390097540161137E-002 -2.468178387586643E-002   8.01201017304045     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.442685257860046        1.81038996312998        2.96220902506066     
   4.44791318112634        1.89251889774697        3.25815277610289     
  0.440412388706397        5.66759931668861        2.92012640690868     
  0.283011680417168        1.97363693404375        6.85775538245079     
   4.50773068977270        5.62051585486024        2.77042500429707     
   4.36337504489630        1.79534624079661        7.17155181090103     
  0.362751328305773        5.65539657474057        7.08621817578667     
   4.30995044956582        5.94601769800535        6.78538215699288     
   2.36681729539028        3.90107445861621        4.96127196711740     
   6.21905057371486        4.02466441928772        5.12135709306660     
   2.33349009779469        7.84437109505195        4.81776446686686     
   6.24272998551485        7.94828481860632        4.97228584754812     
   2.49834600549651        3.73504510363852       0.935250658579291     
   6.39531194572144        3.88386299256095        1.00971253568424     
   2.47550288061473        7.84002263974539       0.986901152920154     
   6.45758091767766        7.92881445463097       0.934821900499300     
   2.36238587841717        3.59692798249374        3.09871108624652     
   2.17032263386848        1.62194364698517        5.73658122632940     
  0.503549652903878        3.76467252267463        5.00860261763226     
   6.50095143185817        3.93281566684057        3.05948887065519     
   6.33583426643316        1.93234432301767        4.97097705354546     
   4.38304232936770        4.00364749261231        4.67084468033435     
   2.42699903507486       0.501233465741814        3.08358098916406     
   2.37840008776146        5.95974469332305        4.60487304453161     
  0.278559641889677        7.71507311952060        4.58395017331074     
   5.72882876928917        7.70966567605942        2.74001233598426     
   6.51592784302870        5.94021569540632        5.27465320752547     
   4.32867792749727        7.87198545667683        5.30333600157701     
   2.41791515149289        4.17456304031506        6.92192390309947     
   2.48928984953673        1.82254639621564       0.704851730507794     
  0.473561917951490        3.86967207149984        1.09280852060414     
   6.23747950284266        3.49476654905403        7.08261672450508     
   6.21422650010063        1.87609609955361        1.32689218418536     
   4.47482367907492        3.77237048996216        1.22085070669135     
   2.35200386319179        7.15355066756033        6.96715701530738     
   2.59449242086237        5.83828176894976        1.46644536256341     
  0.625521634509821        7.47690806979787        1.42250956351277     
   6.47998882584023       0.221886696635999        7.19662919360968     
   6.18085191405390        5.79359033042352       0.815852638874865     
   4.30415548227227        7.77220938029777       0.129899883939041     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.334115860554     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.319563287880328       0.527343650811401       0.863166459749302     
  0.376673153457190       0.480778243643638      -0.891988530722741     
  0.765934198300553      -9.498423657131903E-002   1.22142159628347     
  5.878630606971214E-002  -1.18531308499208       0.316330498569238     
 -0.726844687631627       0.528973016698064       0.541095065632432     
 -0.156975790040613      -0.422036829653890       0.270074672618132     
  0.971755194593689        1.06317464747906      -0.647207306507511     
 -0.454589109735291      -0.269320098483348       0.401458720296372     
  0.769462101558326       0.312151951962261       0.236595372257827     
   1.69236838083693      -0.826189581214191      -0.925206161450743     
 -0.532300486492363       -1.48474545349854       0.911092983858093     
   1.49828423317191       -1.03510636809623      -0.851045972622321     
 -2.817801117458727E-002   1.32429499423035       0.898396848334866     
 -0.547370267817593      -0.651460667563838       0.739308031153576     
  0.669506252763567       -1.51745822575959       -2.20326206513898     
  -1.68731597133340      -0.490186976835344      -0.749190511743203     
 -0.466680115716433      -0.925688075218795      -0.459272438716497     
   1.09649964145864        1.12608348415605      -0.874303187840720     
 -0.943370973823573      -0.137152398112131       0.736304696315164     
  0.274087410168268       0.655558481238733       -1.34686328978447     
 -0.460788586675276       0.287456665142936      -0.477154105286056     
  -1.23003586615604      -0.327322274370657       0.900974749053298     
   1.32661364016298       0.137456950296587       0.851904288954912     
  0.137063497049041      -0.189549851050992      -0.755532561294601     
  0.219928040177334       0.589245931106222      -0.293210808488943     
  0.568799322006590       0.224479553190801      -4.822995466238326E-002
 -0.713732298365931      -0.218589993833755       0.180268886892192     
  0.267924025651937       0.493409161072013       -1.12288903825772     
  7.824796824716997E-002 -3.959404438531796E-002  0.171992680231731     
 -0.879076102811712      -0.423003537275272       0.215992583072603     
 -0.408844214838345      -0.307881262673359       -1.05639851992726     
  0.190352940778465       0.862512479353780       0.648417240140137     
  0.992922253727379      -0.249092955793809       0.537558340334367     
 -0.559980172530971      -0.358888039384514      -0.429312247570034     
  -2.86306678159407       0.200530621730935       0.304319769189627     
 -0.146917109078730      -0.183201677440572      -0.394814878658035     
  -1.26775295960203       0.814857064561834       -1.09889401789843     
   1.34397160653814       1.800646173398159E-002   1.57433314875628     
   1.01210015031414       0.773183793387851      -0.450026831179794     
  7.551459047488909E-002  0.961365343223716        2.54063816398373     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.5880052228333       -2.63446793271318       -11.1120478053124     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -24.7827186420766        26.0282061279632        12.4139121304202     
**************************************************
     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
--------------------------------------------------
  5.414147372156202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81138419980260       0.109504332614318       4.433182333355493E-002
  3.057362534045655E-002   8.03370574050963      -0.214793158037280     
 -2.375530570784126E-002 -2.453135537470656E-002   7.96317923413027     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.585233537467665        1.47107292682497        3.13235670084302     
   4.38148444903584        1.82252432929310        3.16473343339771     
  0.494346379754214        5.73136626436725        2.98944698143912     
  0.424304699806249        1.69600793573162        7.08592642629091     
   4.24945329239086        5.86172630324065        3.21984499661637     
   4.46110926497436        1.79072186595665        7.23024932195185     
  0.293881122291018        5.84628817485310        7.24923825975077     
   4.20426002338378        5.89031005254524        6.88770168457596     
   2.32617503827280        3.75427759817782        5.14915845111196     
   6.28333585623788        3.94992313223292        5.04834263168104     
   2.49322604132412        7.88498175016315        4.99504524370392     
   6.35443042058344        7.86530237723941        5.00285986756443     
   2.31942217136896        3.77218285092957        1.11980457534463     
   6.13506829461580        3.91359330325638        1.16637491882895     
   2.28289852814886        7.83103596983125       0.828969671436194     
   6.37418915617455        7.84807782741988        1.00223963676201     
   2.03304537386265        3.54699262103063        3.06241359135988     
   2.30653395729759        1.68395304258688        5.61858823521257     
  0.304516665821634        3.67297367914467        5.33336403129276     
   6.44150654823537        4.18294461600480        3.02434012000854     
   6.48451853413944        1.65752280623576        4.69286814092957     
   4.12813815575262        3.72692159093927        4.53720064507877     
   2.57500295969141       0.248180351705061        3.31427720591303     
   2.48674551247973        6.10495579574086        4.95775420325650     
  0.591823215568926        7.64377437871839        4.64486836864092     
   6.18450200062499        7.20106230631325        2.98333118987481     
   6.49658003528649        6.00264349888112        5.33235141520710     
   4.35909456641310        7.77503094857517        5.30321858672025     
   2.21686933726793        4.15757141430822        7.08068281459429     
   2.04971877356361        1.70551673414431       0.795068459717075     
  0.266695802351972        4.08015129331348       0.944127563659891     
   6.05028432012480        3.43854408244347        7.09972504638156     
   6.49222950589745        1.55179586606300        1.67803429416021     
   4.35177997918143        3.70414076975671        1.70165611801045     
   1.99986763225715        7.50126130010503        7.00367924766459     
   2.69593443740427        5.90959953576008        1.32474957740551     
  0.528239533019599        7.23551695116077        1.15164365758878     
   6.38619702244652       0.136227948490911        7.24978530882151     
   5.84101546266440        5.97549313782446       0.485686998495964     
   4.11637001879265       0.196430079447068        1.07356412700042     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.736138052431     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.958233406579180        1.51996004481816       0.678209331728385     
  0.684411647947067      -0.124018134686174      -0.304571625428534     
 -0.496875590785348       -1.01503261380751        1.27069059203292     
 -0.489725090199244        1.32569513366043      -0.825617564531438     
  0.508947988660474      -0.504110618711298       -1.52633525549436     
 -0.976167042076821      -0.922946630090183      -2.411041920200516E-002
 -0.192028186972787       -2.01534128758244       -2.31390268227142     
 -0.367228124568298       0.183652182882187       0.883189225707211     
  -2.04220126681560      -3.708884819991622E-002 -0.733489021934875     
 -5.049426158466154E-002 -0.815534236950083      -0.391962869401269     
  -1.95898360462064       0.382963302952911       0.621859688113380     
  0.958286901632419      -0.755824217317453      -0.875599858822685     
 -0.285781465828322       0.637622300565375       4.476288007380850E-002
   1.60204462857271       0.448890895585113       0.209832466690052     
   2.47856206092296      -0.515293849583893        2.09050364721406     
  -2.27355042284694       -1.81531016803064       0.562263339186828     
 -0.353811782605674      -0.166317051725757       0.659002322814071     
  0.633485702264855       0.629712726603259       4.859922037518522E-003
   1.29460525672674       4.920060213314264E-002 -3.782374564230982E-002
  0.238683241777505       0.452889203149274       0.813279629069330     
  -1.05469558774181      -0.225374941491878       0.456814648032181     
   1.75908016928624       0.821216362022230        1.91967530539468     
  0.487594435343065      -0.608341991228254      -0.675072358856896     
  0.621106851105657       -3.16967128478826       -1.26057382485015     
 -0.729014741031576        1.06855822206553      -1.167042212351367E-002
 -0.107206150302993       0.872785054659411      -0.423161524386010     
  -1.02887245690368      -0.373593050103647       0.569165192439484     
  0.437047987129509       0.787195413649547       7.851094503311905E-002
   1.80846321366674      -0.168326782074263       0.169293346702454     
 -0.330218526448660       0.458728346821653       0.485602848783925     
  2.668819868705105E-002  3.262144764704131E-002 -0.282884045846152     
 -0.850445421712815      -8.140125996106509E-002  0.373255737427761     
  0.165325362737239        1.09728016401545      -0.277894561424110     
 -0.912699328275709      -0.748024669065913       -1.59934235300604     
  0.590863820620101       0.322212205010499      -0.955925670491577     
 -0.126078755407339       6.463323545019976E-002  1.524408844233595E-002
 -0.379883544977164        1.32222007975897       0.793014734128375     
  0.522953128948376       0.995475139342264      -1.894230524412722E-002
  0.884396357854996       0.320827535377631       0.531925481516954     
  0.248327025321929       0.294689897888588      -0.707029383732775     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   27.3795721728820        16.2622939018399        9.10379736840604     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.8721568080047        16.4801600996284        2.43852576739119     
**************************************************
     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
--------------------------------------------------
  5.414147372156202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80702531971091       0.100216968120664       5.008974734840937E-002
  3.055580730060135E-002   8.04384876451027      -0.196078679655123     
 -2.375126513815427E-002 -2.452718280576447E-002   7.96182476700803     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.579750175153042        1.46878065618541        3.14415538698058     
   4.38768994211969        1.81432453680757        3.17592969810561     
  0.499063624132892        5.73560595129874        3.01759580617912     
  0.443980293568382        1.69029962849374        7.10172077295407     
   4.23666948216683        5.87274015398997        3.24769741435774     
   4.45007081625804        1.79199267918995        7.22069708166588     
  0.290948615330450        5.85915292000457        7.23986484357197     
   4.20090470768083        5.89347851930615        6.91856724716933     
   2.31827092294050        3.75493915850773        5.16006932596879     
   6.30919369162080        3.92847245438002        5.05221139505311     
   2.47418779852459        7.88143566145995        5.07974232058838     
   6.35744317404903        7.85899385582222        5.05291035904412     
   2.33401625617066        3.77654782229249        1.12287880966819     
   6.11885792920900        3.92272132314378        1.16522574172275     
   2.30412781638743        7.82814884170959       0.876309552413917     
   6.34710514732694        7.83334875492891        1.02925316800421     
   1.99279806660354        3.50146342079301        3.06359315392937     
   2.28954599402385        1.64904131206970        5.61346155397458     
  0.319759191093507        3.61727077219644        5.30447034171337     
   6.45220474906750        4.16352853269563        3.01391824249686     
   6.52232415174176        1.61621195405645        4.66812425892635     
   4.09312737557028        3.74785430265890        4.54574923774456     
   2.53780958169715       0.210588414173500        3.29395103033663     
   2.52686456199486        6.14003555938729        5.00547118390826     
  0.582426961356794        7.64707577242796        4.63497413235264     
   6.16275346984513        7.23510776918063        3.05678996455738     
   6.52313440640205        6.01444262506550        5.38318530487425     
   4.40528519292756        7.77816072493931        5.28182382565257     
   2.23558136878819        4.10440458646983        7.08996464493184     
   1.98865974794814        1.71125510522047       0.885401113421392     
  0.274760532520948        4.10198943635022       0.968976437001264     
   6.05120766904760        3.41188703272870        7.10195311548816     
   6.48850818936288        1.56440604827929        1.67490878770111     
   4.35497477302455        3.73994532077480        1.64302741792587     
   1.98914318303078        7.48294916415209        7.04804621139522     
   2.67208341751870        5.93629813196863        1.38523652729885     
  0.481142660441846        7.24452172021985        1.16661802059920     
   6.34495204370362       0.131962635538371        7.25324530106408     
   5.83498014642466        5.98981770592051       0.489074850568452     
   4.15526552029441       0.133644584113158        1.08137661991337     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.655538350482     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.842886224419421        1.50843450965127       0.410669428775719     
  0.523491191096836      -0.150471823322163      -0.377074730343890     
 -0.557276599998260      -0.937541087548384       0.882602211307353     
 -0.797507575794226        1.38057944285677      -0.612506627788833     
  0.626048097767053      -0.275642871137716       -1.44122137710007     
 -0.676982470319388      -0.879043576047954       0.110964428430307     
 -0.215740654725593       -2.12227525991363       -1.72649151548965     
 -0.288275095304948       0.139224864984972       0.707259355370000     
  -2.22512959072422      -0.315837429720098      -0.901115728638770     
 -0.499481707405798      -0.592777832255308      -0.441943680254489     
  -1.46200433586433       0.809380452599741      -0.462883235583602     
   1.11646672329611      -0.638189272310376       -1.24241608069837     
 -0.677865283629032       0.542598086809437       0.350687501767783     
   2.31065337946543       0.355607855568523       0.104608505487051     
   1.61189373720478      -0.464927738894316        2.51043802057300     
  -2.05286373119110      -0.957836242137950       0.730385138450553     
  0.115613723273362       0.231480338195297       0.712020418808178     
  0.779246581346084        1.06636502975957       0.251917261044405     
   1.72084679834344       0.231944812989384       0.206534431317197     
 -5.663876980518612E-002  0.549325671642847        1.04638266643185     
  -1.56331743177199       3.150782233726072E-002  0.795743449568350     
   1.96624002045484       0.514219969562451        1.66034344097704     
  0.951571266237832      -0.538765889087370      -0.363255189496209     
  0.368872938664503       -4.04926332407047       -1.20290102021971     
 -0.689940547125864       0.779395354753623       0.520338995497550     
 -0.134715582450423       0.566219249634818      -0.404935812595166     
  -1.02382032510874      -0.789934848123647       0.523184083839613     
 -0.276082554008377       0.871868623934604       0.253975613590021     
   1.69920164567526       3.358809586720637E-002  0.173122084483313     
  0.182094682219453      -1.877474796377300E-002 -1.435846279331914E-002
 -2.961486553082414E-003  0.178085133863516      -0.596339533883264     
 -0.826159528412121      -1.750301919830614E-002  0.345037714008580     
 -0.105060343380145       0.435854012464840      -0.431736731372958     
  -1.40087580618559       -1.03178177804076       -1.08784630966809     
  0.784047715150427       0.618112919607567      -0.964087436106530     
 -7.622068316639714E-002 -0.174400698745616      -0.180334994226227     
  0.174578587691310        1.21698645123383       0.644229101401940     
  0.702696517414790        1.07463007931527      -0.426867617744035     
  0.981704120181615       0.158791106058971       0.695400542645323     
 -0.170888570101447       0.661742206305385      -0.761491615875479     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.3494438494687        16.5946937247253        8.31762822519644     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8633942236500        13.7971887146219      -0.552785594171971     
**************************************************
     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
--------------------------------------------------
  5.414147372156202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.80276756053926       8.926082476198319E-002  5.213100813496686E-002
  3.053726693024507E-002   8.05363629725788      -0.177566884693433     
 -2.375013174849753E-002 -2.452601238998705E-002   7.96144483567454     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.574158660703198        1.47024866629661        3.15523526765646     
   4.39390407978237        1.80369358101460        3.18514616240623     
  0.503448013083147        5.73686798682912        3.04856723689615     
  0.462591030459563        1.68643568753099        7.11740939047131     
   4.22488483906229        5.88185314160793        3.27173242271533     
   4.43813670845825        1.79253314492661        7.21014199039214     
  0.287278288241620        5.86865566997805        7.22830331691396     
   4.19478835394459        5.89527924518578        6.94730217607512     
   2.30361022791362        3.75453564589731        5.16655060166077     
   6.33356809309464        3.90197975440872        5.05099087058188     
   2.44982642335292        7.88101877553182        5.16273525856297     
   6.36524563692804        7.84643818633071        5.09639571307457     
   2.34560841190479        3.78093689440704        1.12928889007259     
   6.11297896437632        3.93227092267818        1.15936178915505     
   2.33215819725688        7.82255633558731       0.932312862144150     
   6.31121915380330        7.81245703988940        1.05799264306868     
   1.95356938006595        3.45963934086025        3.07113059152198     
   2.28914921575321        1.63107665321589        5.60891865499203     
  0.354077102353143        3.56351469427206        5.28094056856239     
   6.46434932681521        4.14957756220183        3.01802130743460     
   6.53944271663278        1.57834884746945        4.65450735767611     
   4.08953741490398        3.78031171271110        4.58210322315634     
   2.51646991160563       0.161808350397983        3.26979779024489     
   2.57150160737574        6.11531947601527        5.03028758537168     
  0.559247357183066        7.65846747146588        4.62892138995856     
   6.14169934595788        7.27557304415267        3.11688612150760     
   6.53036125339868        6.01124544054610        5.44202595286461     
   4.45127038659408        7.78757420358218        5.26395446415104     
   2.27522731136311        4.04879053283538        7.10473772403075     
   1.92968720278533        1.71721972714498       0.975610374457214     
  0.278396842457365        4.12343793666936       0.988886341888167     
   6.03703199201642        3.38123066495176        7.10883603026570     
   6.48053298652145        1.58794593728352        1.66496605074496     
   4.34319098920464        3.75848009367116        1.56189850793809     
   1.98839169665642        7.47077553390483        7.08684019196149     
   2.64734486905456        5.96188099833673        1.44158558771372     
  0.426835459492131        7.26882476226775        1.19165235558043     
   6.31208852617448       0.139832056231555        7.24983217960543     
   5.84195901420036        6.00364297231305       0.499402351807780     
   4.20273848149186       7.687243780943009E-002   1.07571641296683     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.893364814357     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.812331732204476        1.38250322229645       0.134357109989367     
  0.474321603371971      -9.713318580078123E-002 -0.359707859982539     
 -0.615146938318612      -0.805885620097734       0.479398072367284     
  -1.05778073583192        1.40988522566708      -0.313022537980009     
  0.769954520708686      -0.123173494369513       -1.27093156641546     
 -0.428142163362161      -0.734031433074808       0.192143428509720     
 -0.165761661098914       -2.05902362067521       -1.01360872130186     
 -0.190660225878641       3.266075797888198E-004  0.515656888351227     
  -1.86185187258884      -0.415195421306837       -1.01683375744212     
 -0.802130871434163      -0.447828588646891      -0.362006883203407     
 -0.853040773829528       7.986413759823194E-002  -1.34119958380541     
   1.02221240615586      -0.405435911853696       -1.58213465771100     
  -1.00216809152857       0.396768474041535       0.566514606829227     
   2.63768719949031       0.171657546526833       0.152810071267837     
  0.787375786959439      -0.226982226628692        2.65851800408517     
  -1.61529954820971      -3.682163577259692E-002  0.814686507869471     
  0.624126151208487       0.644000420683841       0.772510644707930     
  0.826565943147828        1.13734861000525       0.351381790722108     
   1.65833870355352       0.388525280085398       0.464968699209654     
 -0.350470537785360       0.603159082083685       0.989030128708530     
  -1.90675906813654       0.233390388397670        1.05582116305902     
   1.79936839386295       0.111764300347154        1.30429860920248     
   1.17080136148004      -0.390622496144247      -0.177228947097627     
 -4.893954958954677E-002  -3.24636002203661      -0.957265212403396     
 -0.505693699490558       0.420416898407652        1.00886073112361     
 -0.158825220417314       0.225032087902587      -0.107444488886662     
 -0.957223803433227      -0.967954426095300       0.394860692808947     
 -0.914543336405479       0.826891569333466       0.402988914795804     
   1.45172777474234       0.201363134854832       9.993599582544334E-002
  0.620292991211555      -0.446394961406094      -0.570033185507638     
  5.865760935639174E-002  0.301132806525438      -0.854560305061747     
 -0.571862202534098       0.149298845542555       0.259501555895812     
 -0.339009580721531      -0.229172204550311      -0.467376031623724     
  -1.50570696410353       -1.13635917793596      -0.577682235124121     
  0.836295077548741       0.753550207496225      -0.844714309152763     
 -6.199191239392572E-002 -0.434444908393228      -0.380896372990681     
  0.494935199279888       0.959037287913983       0.423858105627179     
  0.920886918783584       0.995282844034469      -0.943589644702033     
  0.993454681176787      -5.378652870380363E-002  0.747281384084847     
 -0.423873609631636       0.882448791892518      -0.670038704572635     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   31.3138560993906        8.14553424419394        6.71657571387492     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.31578331878211        9.53548847385977       -3.84645495601345     
**************************************************
     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
--------------------------------------------------
  5.414147372156202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01890587541470      -0.150347551322595       0.150519740095020     
  2.945907860736276E-002   8.00133196905746       0.119670927999196     
 -2.341844168698745E-002 -2.418348651928201E-002   7.85025673132320     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.447613283088673        1.66626853716682        3.53343251412012     
   4.38037979646291        1.42106635774150        3.09530502106928     
  0.452704990859867        5.54984201020836        3.27858602079973     
  0.394966545054175        1.89243165020230        7.39460876975672     
   4.55416706957523        5.45128226224797        3.55701062656165     
   4.37561397748766        1.66155313778419        7.14518962785191     
  0.315448982032594        5.72051447999253        7.06281191013770     
   4.36054800232991        5.49934966441706        7.65218733336824     
   2.41932529030232        3.56438228968881        5.36650923426151     
   6.23941576427745        3.47322990496972        5.48184572402185     
   2.43651515973323        7.67948317381578        5.40853850771418     
   6.44034668258490        7.65880580182262        5.42812800803831     
   2.46837397068709        3.60681430331076        1.38572472343013     
   6.66349418413811        3.50725374218223        1.57729352033536     
   2.48737082611568        7.63086365344372        1.27287142209738     
   6.56842882882833        7.43296321864150        1.55846705771728     
   2.39288293357555        3.04473487431618        3.49175660492951     
   1.93761908182133        1.65007079237905        5.35004470517708     
  0.617126890545268        3.72400180239746        5.52575507135659     
   6.66975339725126        3.60998957842922        3.60879091472793     
   6.21740618477328        1.58256244591034        5.23497359270911     
   4.27089214316997        3.83697543742950        5.55201152476327     
   2.69380053064813      -3.099832476327161E-002   3.26516843345476     
   2.36492701710343        5.55697072342539        4.81432788107312     
  0.521167116991886        7.42333969402373        4.83681914403182     
   6.14049049398842        7.35038173662923        3.54996611297399     
   6.44835867429993        5.57278563422491        5.56621478820677     
   4.45575474339646        7.55229200701460        5.84753042595502     
   2.57939699526550        3.78616066015857        7.34916646458714     
   2.20631250868835        1.68157434470264        1.14247169071399     
  0.727613375767324        3.90303117772311        1.58218955450577     
   6.55575844313708        3.81533613618305        7.33149329180743     
   6.85593533985621        1.51831274708516        1.76839957738518     
   4.43932784458593        3.29987584705504        1.63314784204469     
   2.20773997416951        7.35364103765737        7.19877975149070     
   3.03937713841166        5.84430873931121        1.64318927179393     
  0.757943297093152        7.19625448285257        1.48954453194240     
   6.97486364256882        7.79164833978605        7.35048139527365     
   6.29579706504234        5.57820744870034        1.43477048584575     
   4.36068967758498       6.711895454998365E-002  0.949176224632194     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.969960050606     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.205191274298119      -0.111199164487997       -1.05423286639292     
  0.434441343277479       0.321308289296695       0.120401811358077     
  0.384174922498525       0.798307966813404        1.25822205704842     
  5.215659984469881E-002 -0.549685550467158      -0.153135009617394     
 -0.245831889215330       0.316362785432019       0.635982192600966     
 -0.268243243331187      -0.749885151852597       0.514505302924194     
 -0.350302876329577       0.488759356759112      -0.335373332793988     
   1.14665384249999       0.593100534798605       -1.64188358408114     
 -0.292586178350092        1.14978762680431       -1.03064630273907     
   1.93877121084846        1.97403995918366      -0.949148090132806     
  0.161142629537482       -1.07360167948590       -2.49046396863564     
  0.226622738773694       -1.92060103999471       0.664397798150399     
   2.30318609705605      -0.516439748674487        2.06385411080007     
  -1.25558123598663       0.243183116755669       5.851315927387057E-002
  0.595785196893332        1.10378359649370        1.40397446890469     
  0.417777912640602        2.02368235979355      -9.660757008540657E-002
  0.673335985427772        1.31430792977887      -0.994626975998478     
   1.49949270129271      -0.987423698563595        2.65022725193427     
  -1.23087339930938       2.873083992776822E-002  0.190443213529489     
 -0.531743937287520       0.536476267408899       0.472307585198218     
  6.040522719800584E-002  0.210607470081925       0.450503312000434     
  0.522696004317386      -0.711026611366375      -0.520308930834947     
  0.120083288843097      -0.247512947915573       0.178186215166418     
  0.603343881752245      -0.214162703131715       0.503351139517319     
 -0.528711993755676       0.917157746049701       0.725469997123271     
 -0.352150777927992       0.205862725705396      -0.302378574831331     
 -1.374593927893877E-002  2.823384741774016E-002 -0.215385631449382     
 -0.832502545706553       0.587485310157452      -0.155913419445325     
 -0.367483864464581       0.123940990877788      -0.287784290308232     
 -0.384684631910245       -1.03441384765133      -0.804542501908810     
  -2.26179910274572       0.249982158586457       -1.21901449428259     
 -0.470206116783657       -2.09514872532705       0.630629553124489     
  0.130966570706039      -0.823842620699015      -0.802853191092092     
  6.456895782858538E-002  0.467928800208656      -0.879235470324863     
 -0.264538320444854      -0.243134495192804       0.904515680968144     
 -5.288345766795632E-002  -1.78611584974252       0.327919615897498     
  -1.73309969372278      -0.274296326271242       0.312487252174661     
 -0.173007093188091      -4.462194349220638E-002 -0.193809890882582     
 -0.327694548498963      -0.299333197882313       3.423420028794080E-002
  0.389835522839853       1.995369300180801E-002  9.547777403008599E-003
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.09086577927623       -14.4671549492206        3.95614485623852     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.8816629911148       -16.3138221641645       -18.0268025478401     
**************************************************
     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
--------------------------------------------------
  5.414147372156202E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02771995628576      -0.145511513999177       0.148959330562289     
  2.940115541618852E-002   7.98539811262600       0.119183047203326     
 -2.339486891126405E-002 -2.415914365686245E-002   7.84235473922024     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.446881837674170        1.66506548770913        3.54331147513217     
   4.38403817999156        1.39958638519282        3.09221105736485     
  0.457488554507148        5.54845110330614        3.26883367052439     
  0.377607311191214        1.88465985240263        7.37845232646939     
   4.56255293354842        5.43062048523000        3.55224722016541     
   4.37622634542508        1.64608097348039        7.13700591645105     
  0.313029688935947        5.71491746295348        7.07846173928200     
   4.37653566750288        5.49290226284216        7.64400098048237     
   2.46118513585631        3.57230357317955        5.36867151699714     
   6.22756754936723        3.45632294670880        5.47135590597675     
   2.44831989905347        7.67086221169317        5.38044392996838     
   6.46530145373811        7.64869093024528        5.37688110483338     
   2.44799550258800        3.62033655713303        1.39592861956942     
   6.66734853184466        3.52931950585827        1.57600442997148     
   2.49912871469415        7.60948079605253        1.28898395112710     
   6.57392635543578        7.42870123013976        1.57747253309860     
   2.40163690510271        3.07597888856529        3.51873349172996     
   1.93935595737929        1.66468136165482        5.37632119142366     
  0.643872167714367        3.73088262951451        5.52520107670944     
   6.66911071130750        3.60521684643508        3.55667238445813     
   6.22695126709946        1.57236025949396        5.21910645764352     
   4.23617482129686        3.83706785503451        5.56791287173081     
   2.64050800489527       2.496372204907268E-003   3.25162688971288     
   2.32343568254781        5.51021991281962        4.81499288485430     
  0.511614310053070        7.43006150024019        4.87473573248555     
   6.17149342432574        7.32375229337894        3.55063688655543     
   6.42995263296575        5.56678984914036        5.53270208404029     
   4.47559457930125        7.58017058348527        5.86296594546719     
   2.56209088826059        3.79934641656542        7.30458338419901     
   2.20425822736131        1.66783381027761        1.14331326743572     
  0.696431442417594        3.90619554386328        1.55264370755293     
   6.56255744268389        3.82115386752398        7.37326131566710     
   6.85003516090268        1.52204386484201        1.76315105974554     
   4.42226273645233        3.29040980639623        1.64310085293767     
   2.30230649877702        7.32638080761130        7.18666602909235     
   3.06005625447439        5.83581101666632        1.70593344090405     
  0.762175537118202        7.16204396184365        1.45350258342137     
   6.98264241039502        7.79650961997205        7.42063538260262     
   6.25297187261080        5.55302938780261        1.49487203649280     
   4.37749325229114       1.293001558254585E-002  0.917763405148007     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.811009134326     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.450412191659328       0.195030258206247      -0.994772984566593     
  0.358228899988273       0.621462482026672      -5.962730685020248E-002
  0.359022824299363       0.606027098798578        1.43752844059464     
  0.248679538885216      -0.410600870013975      -0.116984790164685     
 -0.187045193342707       8.377108985086039E-002  0.602386601986023     
 -0.380397842183498      -0.874327101795194       0.598100698215937     
 -9.810225622674472E-002  0.456461239168485      -0.607490753739592     
  0.874918503796357       0.690046787358612       -1.44609415116944     
  -2.06083833234425       0.922212781141961       -1.07497311245283     
   1.79509774524088        2.09872018239986      -0.819000483886893     
  8.802666388098884E-002  -1.03497037887731       -1.78317463155045     
  1.129291992651096E-002  -2.00505965914537        1.59768045362441     
   2.50335531875529      -0.682288798148776        1.60949501105104     
  -1.41554571238915      -1.520196800292104E-002  0.102852797698048     
  0.539068365786917        1.08230489158438       0.983117395656042     
  0.363214716269191        1.82952692848387      -0.304780989951683     
  0.607486980968356       0.980635640501909       -1.27703769677775     
   1.56516922617961       -1.04730570266934        2.38595218584003     
  -1.62626399571615      -7.154775843946609E-002  0.148407727662055     
 -0.420044084829715       0.492629825391947       0.469314979794560     
  0.125663351127506       0.205074257604933       0.360747590557131     
   1.99864805080057      -0.630843400156396      -0.584076509000381     
  0.242977486091483      -0.298216126016454       0.247982308789676     
  0.941928834071099       0.270964402058205       0.407678068771618     
 -0.594883513056639       0.830287380875547       0.580984431044374     
 -0.414241112455828       0.334764907703275      -0.882183420214258     
  3.972422110821888E-002  4.016393441550672E-002  1.135008003177193E-003
 -0.619411224841929       0.445984326697509      -0.583743752683941     
 -0.277919179424775       0.202787543228668       0.623054736823540     
 -0.343249739408589      -0.875159219158182      -0.780302578115530     
  -1.94345990336204       0.273556355775607       -1.11479594917643     
 -0.381317356287437       -1.96510014948293       0.545686985562021     
  9.366991288798057E-002 -0.591046171339967      -0.637255844233563     
  6.290224709494385E-002  0.396157439000773      -0.843122717984094     
 -0.612821682479366      -0.401015961968742       0.995293880749824     
 -0.208655595283976       -1.76696609720086       1.190722402935958E-002
  -1.63231451119030      -0.346708835555891       0.397579318230606     
 -0.221274862799575      -0.253036924613686      -0.568508056435259     
 -0.144408461661434      -3.140403449024692E-002 -6.791324234266703E-002
  0.311554232397959       0.253356044674211       0.421706280573992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.38770090928153       -16.0777363592819        7.08539747255987     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   12.9647431174931       -13.2754752776390       -17.1800010417538     
**************************************************
     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
--------------------------------------------------
  5.398205779706322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11803010412958      -4.216304956532056E-002  8.844597043119815E-002
  2.886175445837297E-002   7.85404117038162       0.135987254816176     
 -2.336157365411344E-002 -2.412476069466746E-002   7.83119360729270     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.466234338820773        1.71046297091984        3.61598593273871     
   4.45428251866914        1.32457534946358        3.05563370896103     
  0.564428275556289        5.54610243389867        3.33357896025212     
  0.221711872246317        1.75534479768232        7.29791817800209     
   4.64195555834796        5.25995630085128        3.56939938380083     
   4.34381130299846        1.45085997379190        7.13973613622238     
  0.305483071920874        5.73202797658098        7.29686302811960     
   4.55772792429907        5.54406508567030        7.52310421848167     
   2.36529383410308        3.73248749360504        5.50766061401063     
   6.55717148779726        3.63895533516081        5.38752267652620     
   2.54885578287780        7.42880806414291        5.35164523340876     
   6.47253481670029        7.40384618951438        5.37584860968291     
   2.50818491784694        3.65350737855205        1.48511710086957     
   6.43599960664028        3.63195198426944        1.50926323939692     
   2.53937095109620        7.41996749012729        1.45292936179467     
   6.67830796264726        7.62167489956256        1.52991886059903     
   2.32802454739560        3.30899593443916        3.39358210074613     
   2.59147133266484        1.69215184843864        5.92017846048603     
  0.204470359089045        3.47544901545930        5.34545259612501     
   6.51408532605640        3.74141668197172        3.53660060739835     
   6.59723478304749        1.58161692821725        5.23838712174445     
   4.58288686902708        3.49551589854731        5.36294193457232     
   2.31914407523301       0.127525214776411        3.25753040952615     
   2.46302590567838        5.71222034409755        4.98613273624509     
  0.360588734077696        7.67553104624236        5.23848367708564     
   6.08796554736697        7.45633139708774        3.47953568943286     
   6.46262052758973        5.53827672152350        5.58632897758434     
   4.56735828814155        7.54469771159215        5.18764236736285     
   2.42200755367361        4.22510564927343        7.49946869201467     
   2.07369233897064        1.46123826482392       0.971174201122290     
  0.447256857476997        4.07109696589453        1.21940540826782     
   6.27937376075287        3.26582777275804        7.24485535267264     
   6.96907436289338        1.71440923940210        1.74059848052805     
   4.47589918888371        3.13395040478622        1.34303502854836     
   2.46730593190745        6.85379660247246        7.39615343486862     
   2.72550602603509        5.58055164301671        1.85392121032848     
  0.319383322563636        6.98244154127876        1.68777487252246     
   6.69643783433031        7.46599270653179        7.37742177494399     
   6.05416707966471        5.55160265339246        1.43885633461475     
   4.61816449930958        7.76222385851671        1.44428873473722     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.911587194460     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.417359777059833      -0.335300954478381       -1.30704098018810     
  0.121821552349466        1.34439014134528        1.77357721494288     
  0.219360891822607      -0.503859073993752       1.428698952620213E-003
  0.201102903675300       0.188153994610568       9.172215462958087E-002
 -0.559608420618491       0.844277833933360      -5.733234535370253E-002
   1.22465357340933        1.33753636729232       0.188782348499734     
  0.904642445172616      -0.717894412292643       0.672617562286551     
 -0.788717586419317      -0.763636008648230      -0.429707298289760     
   1.09073247082220      -0.749769079199536      -0.103041311062652     
  -3.37529558803981       -2.09120104956171        1.01207638582428     
 -0.575308918452362        2.89564944800062       0.691672086959669     
  0.637387348444963        2.59190919594002      -0.454244726906192     
  -1.16662806382784      -0.574039962346606      -0.888780211399217     
   1.24419121280526      -0.873630769367448      -0.557864219631792     
  -1.28777990042769       0.993751899374127       0.227787469268474     
  -1.55198390731994       -1.06258871528474       0.845603839631272     
 -7.277056347620697E-003  0.213847114645637       0.125573450345972     
  -1.94460508732075      -0.668360428901052       -1.21342638205778     
   2.66833633310190       0.756504449889132       0.667677444193623     
  0.414625585185593       0.671411479760063      -0.397331245703607     
 -0.257180869509242       0.442725803996255       1.422475796643828E-002
 -0.118976235120054       0.997074270973757      -0.404840253539331     
  0.585053884049698      -0.342997546175874       0.462083542177521     
 -0.334434932734345       -2.75214976534613      -0.640914803428190     
  0.293687099949390       -1.15012463535802       0.284962174270836     
   1.94874936778223       -1.00745177235854      -0.751389403411548     
  0.274084182987863       -1.29133041955624       6.151083541679581E-002
  -1.26918441699992      -0.496928683107123        2.02614377854231     
  0.483030223825689      -0.939302975600660       -1.36739518459863     
  0.338181303549439       0.449003584966029      -0.113534790875480     
 -0.927257767690665      -0.290787712335837       0.586808769809340     
  0.955584778365300       0.467619118837381       0.317341027024400     
  0.126464507598913       0.571019700317166      -0.426646112907847     
 -0.283649118310945       0.442559557293457       0.525756489373863     
  0.209881508518211        1.37369903497677      -0.639222173631411     
  0.961593193364363      -9.963780276036359E-002   1.21131920767407     
  5.800781918883558E-002  0.809648179693696       -1.09046861534904     
 -6.297583383486621E-002  0.627907243382970       0.454576758252054     
 -3.685006916286938E-002  -1.45562938710253       6.208867970083592E-002
  2.689597017912784E-002  0.168638316628778       -1.47179247379764     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.2152769280953        25.8527611686791        17.3418802772363     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.13548900905270       -6.61437320839691       -4.62319584874274     
**************************************************
     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
--------------------------------------------------
  5.398205779706322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12592568149540      -3.089878989429504E-002  7.922736342235262E-002
  2.882701024577554E-002   7.84769857525101       0.139726009995608     
 -2.338208362989475E-002 -2.414594070012649E-002   7.83806889718479     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.465975058432215        1.71671064120995        3.61589678896760     
   4.46398598035270        1.33284283615914        3.06685324708708     
  0.580076276340369        5.54329600947829        3.34683107319990     
  0.209173744290865        1.74474122476846        7.29842704512967     
   4.64451974444804        5.25061483248738        3.57349668748820     
   4.34640762215688        1.44198721729960        7.14892103952141     
  0.313435989394869        5.73410775099195        7.33039024435021     
   4.56863169863840        5.55281616938215        7.51428993252098     
   2.36013115711399        3.73176305582260        5.53440249098983     
   6.57665064193285        3.63597693797288        5.40733527488228     
   2.55192187190273        7.43054948894964        5.39728384971902     
   6.45287614746683        7.42184936164770        5.40137110512715     
   2.50915532560802        3.64907183393441        1.45990901833375     
   6.41194305479893        3.61736266099207        1.48892257442623     
   2.51398631218644        7.40137768810864        1.46614555957442     
   6.66883503927567        7.62804287712860        1.51946328923201     
   2.27903035503084        3.29496306133447        3.39770610009635     
   2.55091227098979        1.68731451692521        5.84497448432116     
  0.299415633153896        3.46881605081205        5.34030788655482     
   6.50829698042152        3.79393140529701        3.53779042477278     
   6.64169208302726        1.57372554958598        5.25172885058388     
   4.59350791034826        3.50293589378617        5.31390763266492     
   2.32585954260550       0.111323139679403        3.26085653206980     
   2.46879830502685        5.66183479587761        4.97740602540357     
  0.380999820688665        7.65847276244032        5.25620574609911     
   6.12385399133332        7.46211592005547        3.52563974149551     
   6.48351578452888        5.52085185556243        5.63487260115406     
   4.55382887854540        7.49027702176825        5.14136481797323     
   2.43885417223228        4.23401358837641        7.49164396173771     
   2.07319764355778        1.47554325724769       0.956037877898877     
  0.423204259386007        4.06030829869819        1.26377099344655     
   6.27285285280389        3.24517495343287        7.18707392378673     
   7.00466332492269        1.74788021846132        1.72642737917410     
   4.48742402720544        3.11449995492219        1.33800223526049     
   2.46311387415807        6.87964438338580        7.43326830531715     
   2.69926629727947        5.61903063247706        1.87950513264622     
  0.279473017351458        7.03916211072841        1.70453097078997     
   6.63988973352647        7.45366092735941        7.32665486027345     
   6.07382804290611        5.55244036734332        1.36972000880455     
   4.60995294923893        7.79444640226364        1.47604945398480     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.269759742936     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.127017150424333      -0.567299913781299       -1.27547708046408     
 -0.195130470138130        1.24425409716279        1.99132125953401     
  0.142122978028476      -0.435480953518811       0.116011657025868     
  0.433246967668675       0.124565974192648       1.432111459261517E-002
 -0.630996302213752        1.03302705944095       6.087095290334254E-002
  0.509473533284143        1.41829577168107      -5.949377832173297E-002
  0.713615438239980      -0.721219952549398       0.559402025187442     
 -0.800365063706785      -0.688731981848387      -0.618273628319368     
   1.16363072071480      -0.837931409645431      -0.527988821753016     
  -2.32807545725709       -1.87180621830047       8.907148290591628E-002
 -0.865693457652769        2.00982545528772      -0.108787720826683     
   1.18473580089663        1.90818158311034      -0.949607897616731     
  -1.34720143795321      -0.616058737267951      -0.193642658760847     
   1.65996581109490      -0.556706350271844      -0.368847365115377     
  -1.15804018846108        1.92182528596258       0.439831785324594     
  -1.58656050252929      -0.735059223371356        1.00206437382383     
  0.391579216462586       0.417431529643156      -0.223006945740702     
  -1.01463302504542      -0.719532302874102      -0.415016728404518     
  0.651455610153227       0.835569595405723       0.817479664963685     
  0.598235125078839       0.438210270162085      -0.228082745328045     
 -0.465548566851459       0.325420571037890      -5.052244637913521E-002
 -7.331774932921986E-002  0.740364184993315      -0.166717326875734     
  0.517817525715043      -0.221404111292818       0.271482882360371     
 -0.249266679631730       -1.65599797219343      -0.209132585391768     
  0.165959915571461       -1.16987230937495       0.497530682118942     
   1.85666891640080       -1.04725807073654      -0.542949058631472     
  0.224279100177483      -0.636063833839465      -3.313655730501267E-002
  -1.43605211154597      -0.261856961702075        2.44367774169447     
  0.388924030879692      -0.874516580551762       -1.19008157644832     
  0.401938615646276       0.357948453362119      -0.221881735219028     
 -0.792177030771993      -8.441095225934152E-002  0.136794049532890     
  0.814314823144330       0.308336170869582        1.05247605274207     
 -0.176719163347323      -4.976480811095706E-002 -0.546049891834440     
 -0.255722881514230       0.503132684331134       0.346056508943397     
  0.267584710300216        1.14806457813443      -0.796857706645500     
  0.954856453719248       -1.02244769371456        1.05943789404712     
  0.416713381145607       0.464786173150454       -1.15140707740571     
 -0.208891504369084       0.731820727028472       0.437083769401085     
 -3.480707851019021E-002  -1.13690126424346       0.227438291009785     
  0.285086730222279      -1.726236295495582E-002  -1.70457335848002     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.6968176207266        17.3693251006494        20.1147173406698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.01451751080174       -6.32049039477813       -8.34477721799790     
**************************************************
     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
--------------------------------------------------
  5.398205779706322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.79624753858984       2.477832835173172E-002 -5.168687129912045E-002
  2.917055995246818E-002   7.93793307616894       0.137263968435255     
 -2.443537520728648E-002 -2.523364170959121E-002   8.19115000334236     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.164167381408220        1.60577338021261        3.46592989739419     
   4.03663708543625        1.63411462447492        3.67012059918528     
  0.267670105191851        5.54648422905558        4.12134025262627     
  0.156646560490852        1.64787230356739        7.52086262280010     
   4.34470796018959        5.65465396459113        3.87879028898768     
   3.98245759641009        1.46645108622136        7.85577487855259     
  0.348543122840773        5.55449514598796        7.78639493235237     
   4.11962414407248        5.53512001789424        8.00226872567109     
   2.34627376750848        3.60227991672373        5.73507317053594     
   6.04589406562587        3.61392448976687        5.80060883382512     
   2.23317704116800        7.57981137121193        5.80562536567703     
   6.00580982740778        7.69963861746432        5.76759743784233     
   1.97900927774571        3.65539655230056        1.66324239556863     
   5.97071135260072        3.65399447308870        1.89453108486423     
   2.09340499668067        7.46945140271737        1.66809268854963     
   6.02881801451342        7.61625185703119        1.71084362785959     
   1.97868950995473        3.22997433444002        3.52865037427954     
   1.98027314634358        1.53749374455998        6.09638434863272     
  0.352976237366363        3.85968982621629        6.06196409119607     
   6.34805844675158        3.87621385084666        3.74531256836399     
   6.34173018186213        1.69298931028785        5.49700901433943     
   4.03043694908449        3.57280239352681        5.01643694296268     
   1.91436440976345        7.78112104198311        3.71764884023235     
   2.60822323942263        5.64241500740989        5.45309575114345     
  9.967842002554839E-002   7.14503524421890        5.83950620842886     
   6.25070538100725        7.53054082936323        3.79080312290217     
   5.58876867156520        5.65958218351298        5.90968292483317     
   4.04990278014522       0.163879565713967        5.55248509647268     
   2.23334776444410        4.00742149075144        7.86170337366394     
   2.26215307507954        1.64488071544342        1.21416835988532     
  0.134374216574356        3.43171977675739        1.64621493931067     
   5.58101260101332        3.19267305542087        7.44957209470371     
   5.74419897531518        1.68473511741790        2.09441011140598     
   4.07664622343316        4.06093358713999        1.57184568883867     
   2.39509882077365        7.23672946359949        7.81824639654486     
   1.73537057164577        5.44258942050401        1.90991277267157     
  0.282044496599506        7.83792452564049        1.53714249537865     
   6.15148081261434        7.88915010079481        7.77594783894339     
   6.29864927588662        5.60452944652498        1.28375874073920     
   4.05173905260602        7.16739630492309        1.71038094138627     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.285975149753     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.202773373225282      -0.348769508702985      -0.138942367457795     
 -0.658998011044694       0.148997311471312      -0.262389973162228     
  0.498949585503195       0.204620632014294       -1.58454194341000     
 -0.469797474615228      -0.286078230304339        1.24654422111883     
 -0.565711128052608       3.418551753988962E-003 -0.941481136545140     
  0.117502223539853       1.694753262540261E-002 -0.111996919244083     
 -0.681658295952642       0.594101375811710        1.46145284886168     
  0.808153100651769      -6.363230716902228E-002 -0.249863034952570     
  -1.58268444585285       0.368956801899296       0.144794666243523     
 -0.409432041834135       3.940787378164096E-002  -2.47218466926666     
 -0.781234757204191      -0.518487512111108      -0.321933848611147     
  0.566331478841980      -0.408455691190150       0.547267507976817     
   1.73710121398812      -0.818564374741303      -0.549860436564248     
  0.234617476061962        1.00732222478849       -2.61064796153166     
  0.276418524789157       0.325231082791530       0.603587376494210     
  0.906137646946977      -0.811870339405511      -0.490722433040828     
 -0.338400619852771      -0.189487155832406       0.387599721569201     
  3.479812168852402E-002   1.00833437263296      -0.253384997078207     
 -0.132427370954679       0.400261612978915      -0.319310636776342     
  0.119561721330280       0.707708987826301        2.20952495311163     
  0.649465443200373      -0.133283989726228      -0.759084748409795     
  0.983648523875289       -1.13609327263591       0.507307805047285     
  0.645377247305192       0.236417831820134       0.135430358509177     
  -1.17834912749737       6.520151461193974E-003  0.246909854080761     
   1.23019036201888       0.227022656444808       0.899757953437417     
 -0.601527009137773      -0.885203843776326       0.686573795121373     
  0.730437382895514      -0.106827306044099       0.347163422794790     
   1.22585941989537      -0.409805242806359      -0.116888066909567     
  5.952898492262657E-003 -0.475548029143338       4.503742832918606E-002
  0.444308350825219       0.235479935030928       0.261545513045991     
 -0.823847097914835       -1.24203156148709       -1.06037778628612     
  4.294868116717560E-002  0.234235779785694        1.69938718817253     
 -0.129858538106266       0.341898883489113      -0.799549225804061     
  6.595181100596571E-002  -1.12265557823980        1.55625215736514     
 -0.849179703842014      -4.334887269635238E-002  6.294796978551272E-002
 -0.131750370506075        1.72537485885544       0.351241055984951     
 -0.532307602323565       0.418491170515705      -0.162860275107873     
 -0.877819592105604       0.424777994047324      -0.745839524596921     
 -0.131092216448614      -0.486142396123828       5.499723105115394E-002
 -0.209660422953195       0.806270705704376       0.494789041382339     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   6.82188525982693       -21.2740027862524       -18.2331130469739     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.767273955576999       -4.29454415992586        14.3350347908195     
**************************************************
     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
--------------------------------------------------
  5.398205779706322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.81427715312825       2.470699527124472E-002 -5.627650177844425E-002
  2.922115061366714E-002   7.95123267797027       0.136916198075951     
 -2.445561384643238E-002 -2.525454151426072E-002   8.19793433661755     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.165718680865855        1.61859362203379        3.48938475320009     
   4.02277501694262        1.64449327727023        3.67315952386494     
  0.268459456880283        5.54998348951536        4.12010362573763     
  0.147557422012140        1.65149453409461        7.54188966858701     
   4.33816572928604        5.65256258778098        3.90856120777709     
   4.00110040841548        1.45550814232031        7.85300007006437     
  0.350254248024864        5.57502647402400        7.78833408091158     
   4.13664995485542        5.54185462798710        8.02523427607434     
   2.36001605236384        3.64618980587442        5.72431203160962     
   6.07697877123318        3.61646625070916        5.83082298284557     
   2.22868592684377        7.60631215541383        5.80980325188976     
   6.03128350667929        7.69736506264333        5.76392337449388     
   1.96034998546525        3.63861433308246        1.65396166824978     
   5.99708979395960        3.66987824270709        1.88829477018017     
   2.09279638415372        7.47468181856520        1.65382615856309     
   6.02799154280909        7.64312756522123        1.71031692474847     
   1.99383314833544        3.23686929217817        3.52201873240119     
   1.96886816463446        1.54185063720004        6.07296663226758     
  0.315299157784355        3.81006618499651        6.13604612380223     
   6.32987694978646        3.83298618546556        3.77724117852932     
   6.35053627198918        1.67381917578041        5.52269275959114     
   3.99173098274329        3.54733108265953        4.95720390757183     
   1.87967466961093        7.79457976664086        3.73014049347183     
   2.55722295059478        5.65802496071436        5.41773217311192     
  0.137744271223456        7.16618702014505        5.90031481640274     
   6.24989229964527        7.52966418699146        3.77878168330067     
   5.60554458269344        5.67913343555631        5.91924368505520     
   4.09160116755939       0.123727330103692        5.53448676865748     
   2.23127662512981        4.03254884005477        7.90189841555967     
   2.23041343936861        1.62548036356266        1.23813149412817     
  0.191555490316219        3.39083583341159        1.58585879461188     
   5.55675249762456        3.22266368118012        7.45721492399277     
   5.82273358599781        1.66531331114450        2.07358869888293     
   4.11370607907346        4.03148403213479        1.53303635403485     
   2.42498235585129        7.24998679086978        7.79211315852381     
   1.76332666964881        5.48736756417038        1.97502823277951     
  0.232221994051609        7.86923203223737        1.50891248502923     
   6.16132966392368        7.88828431359374        7.80200873086011     
   6.31136614910061        5.66491157410014        1.25093050639018     
   4.10975429263203        7.22536640646739        1.71682020534575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.147982895367     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.255999219501769      -0.519021856445605      -0.191278331116397     
 -0.313043061689278      -0.158434626788784      -0.575843388691857     
  0.455826034605995       0.460632285546000       -1.40621609703249     
 -0.325911767642958      -0.414059869593592        1.20207669597423     
 -0.443704976747165       0.174523622679516       -1.11584545611085     
 -1.939689974443870E-002  1.794491457000120E-002 -3.743300672025023E-002
 -0.638298197335492       0.602986531297997        1.48422982751807     
  0.804909154350804      -3.979297985778905E-002 -0.279349604758092     
  -2.21053628706837      -9.453180801732933E-002  0.602394395856665     
 -0.507380325822069      -1.498732532860529E-002  -2.88313495164911     
 -0.627185702517580      -0.478620683853581      -0.459104631650841     
  0.551529533078238      -0.273044818818622       0.702337639147478     
   2.75803621101554      -4.171401887300008E-002 -0.406729136803795     
  0.377580368230998       0.710702537314481       -2.29382858799254     
 -7.291846515536950E-002  0.529524354567672       0.833492434514056     
   1.35889716330830      -0.956224533730593      -0.579054836786742     
 -0.707661623112233      -0.218422951647682       0.269818851572953     
  0.268307122581236       0.958833664649671      -0.153151686733208     
  6.288231248645279E-002  0.714069755980693      -0.544059803404597     
  0.455915022856172       0.910774547185513        1.73397321781352     
  0.565925736511853      -0.105952244339125      -0.698023317151337     
   1.70989095747674      -0.679829360224422       0.807847896256866     
  0.692386131324837       0.280276787202215       0.344044370514641     
 -0.975835650079409      -0.158798477280396       0.351134605300495     
  0.827571853704045       6.254128752799895E-002  0.430325628816985     
 -0.275637587711060       -1.01147208469426       0.822343296712606     
  0.668190857781357      -0.295089743841513       0.268274315827847     
  0.557815300688939      -0.247769603012974      -0.141726886639910     
  2.265760738609849E-002 -0.389084494339197      -0.206687959075613     
  0.791857396214235       0.215959574188812       2.015121591206754E-002
  -2.10651230877296      -0.810452076142675      -0.796746511233241     
 -6.316048829205946E-002  0.120167050861669        1.77235210422034     
 -0.549394877009205      -1.572962984577625E-002 -0.663070529991654     
 -0.187339999006451       -1.04103114654187        1.72028172168961     
 -0.754927363489504      -2.999374850582970E-002  0.141756802118038     
 -0.163213145995765       0.943046762686432       0.129311231649957     
 -0.508472116551951       0.243750401317680       3.523630781570696E-002
  -1.04412895207983       0.585382721405505      -0.971538004682699     
 -2.815418580476328E-002 -0.286556518649767       0.273239023175544     
 -0.152485279631611       0.743601632196509       0.431731925002509     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.05969008105673       -32.1547013184244       -20.3748634952583     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.99652036497392       -8.05248201698548        15.6612853251874     
**************************************************
     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
--------------------------------------------------
  5.398205779706322E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83224293140997       2.349805128564858E-002 -5.961903986119818E-002
  2.927047050970155E-002   7.96374503624064       0.136008917980133     
 -2.447543978452029E-002 -2.527501513555878E-002   8.20458032553526     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.167632200033035        1.62982389375779        3.51126567877064     
   4.00954709290751        1.65427090226926        3.67719479144839     
  0.270050491469127        5.55453133003773        4.11649464171397     
  0.138672439799249        1.65363185380879        7.56446156881695     
   4.33181831894806        5.64905619214164        3.93690825123265     
   4.01995989155610        1.44473605056873        7.85009831951852     
  0.349997088339280        5.59427097777117        7.79118998162732     
   4.15508125767684        5.54739057827837        8.04948661799357     
   2.36411519687227        3.68787061307821        5.71765418408948     
   6.10653886205489        3.61737230807078        5.85066049692053     
   2.22162648534840        7.63001588405357        5.80921305560353     
   6.05996101404864        7.69429057710066        5.76316330923881     
   1.95207409222275        3.62076582662825        1.64018610280580     
   6.02802615824125        3.68779662604760        1.87490884288644     
   2.09224254060867        7.48072865667680        1.64374482427121     
   6.03163828279573        7.66559086628939        1.70780837049347     
   2.00116826582574        3.24042195489271        3.52099942411178     
   1.96337301674187        1.55890033939098        6.04461819332927     
  0.281962796767687        3.76894116513295        6.20117641527247     
   6.32050773267259        3.80464873783705        3.82853745191785     
   6.36166892798023        1.64485576299527        5.53842741104703     
   3.96705816532160        3.50814734644694        4.91044416197750     
   1.85591862316929        7.80973638849666        3.74882236784825     
   2.48965151877128        5.67044529814715        5.39014432578819     
  0.189622811569225        7.18437273085293        5.96634429163932     
   6.25034003078450        7.51854972499107        3.77080018303632     
   5.63055981439175        5.69938974197026        5.93434951677020     
   4.13816497319473       8.304392128237306E-002   5.51593977067942     
   2.22915952700797        4.05347995993355        7.93928176204540     
   2.21393444223119        1.61443792370494        1.26824726966148     
  0.222146409116923        3.33478658821735        1.51542978374620     
   5.53128093106161        3.25261716306666        7.48343478303280     
   5.89140115651223        1.64776123087483        2.04435309611452     
   4.14251898072108        3.98522969116756        1.52157939976592     
   2.44703283899364        7.26159531108551        7.77215738518987     
   1.79522730531677        5.54503163556877        2.04269056646055     
  0.175267717767661        7.90391051184301        1.47948970408304     
   6.15450082307287        7.89636966688289        7.82473096779365     
   6.32554622470192        5.71032886767647        1.22019422711159     
   4.16397845823310        7.29200654016614        1.72932575278642     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.039194184661     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.310100671014142      -0.670505354694455      -0.328531180700204     
 -6.028254409818517E-002 -0.570934405967461      -0.978167184683339     
  0.455281112121241       0.707475729910237       -1.31711718073962     
 -0.198778683058911      -0.564425006153875        1.20684491360513     
 -0.371555933390217       0.329505898953992       -1.20867077786768     
 -6.348286260958509E-002  6.745532523810493E-003  6.739087237900324E-002
 -0.610758982475397       0.569512539854329        1.53244154007697     
  0.793661908588923      -4.352498733028018E-002 -0.144324381762933     
  -2.44447893250978      -0.577522952990296       0.902134235099752     
 -0.739951103571566      -0.169459545820252       -2.60971877859256     
 -0.407539650810908      -0.351877150728285      -0.503707818486100     
  0.548478881923551      -0.165010139828684       0.803893599461300     
   3.37769316947288       0.455620757939823      -4.698533991460230E-002
  0.421590451011021       0.359860364068959       -1.80774332133466     
 -0.296874879424538       0.739353035693402       0.999257869965991     
   1.92352355508623      -0.800659154361251      -0.604777743659169     
  -1.08221126690584      -0.153173497530383       4.161617559031969E-002
  0.430554656773141       0.771330910216255      -3.594988783851554E-002
  0.155416562331231       0.944091984965600      -0.654121032801734     
  0.687012450590802        1.01381679495647       0.947442256361162     
  0.514743139664877      -9.526069297489866E-002 -0.589748957739339     
   2.04089704351372       5.236149806028169E-003   1.19461035201402     
  0.667727289748499       0.349520840704614       0.536314673144330     
 -0.568925579014988      -0.301176577871518       0.386011491839933     
  0.276899333520703       4.922202292400595E-002  1.799429653167449E-002
 -1.986107377850333E-002  -1.07842765313552       0.798830847740394     
  0.580441878740662      -0.397224584570165       0.186420424316579     
 -0.186248607362935      -0.168985969714951      -0.131976647247360     
  8.130152160550673E-002 -0.258021347772407      -0.420112206242724     
  0.987821748380116       8.259203147971499E-002 -0.180525492212800     
  -2.78180543356116      -0.353774366217166      -0.527399511833466     
  7.249771075737101E-002  0.110120328668736        1.23248156869680     
 -0.828319431537124       0.122781328535833      -0.402827722922554     
 -0.357655056008063      -0.754969050439947        1.70607199824921     
 -0.603252696052872      -7.749323550214425E-003  0.143552605531934     
 -0.236493585692727       0.170515181505786      -0.128692715511130     
 -0.343059628043809       0.112991663714148       0.225978968232418     
  -1.18375854564033       0.628305056678891       -1.10296285391628     
 -2.056612269517959E-002 -0.553786307114312       0.435591543672617     
 -0.298576543319594       0.502762642152252       0.320563041452106     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.23817771569888       -38.3701270690234       -30.2898542966881     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.73641289380668       -8.53554628315479        17.0948868925149     
**************************************************
     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
--------------------------------------------------
  5.607203716985331E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85027362955656       2.374984057638173E-002 -5.920311426199754E-002
  2.932279534051393E-002   7.97595767130157       0.133714614341584     
 -2.449385479595130E-002 -2.529403173738960E-002   8.21075334803485     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.169231919798657        1.63987204596294        3.53227554673624     
   3.99604145543733        1.66386065263849        3.68111086511767     
  0.271966496783900        5.55987811833532        4.11084069338492     
  0.130039588044509        1.65446961246829        7.58863251162900     
   4.32629948488287        5.64705898957764        3.96524713776692     
   4.03624192499129        1.43587997885733        7.84949519342905     
  0.347334122202288        5.61291268635090        7.79684315987319     
   4.17484875202012        5.55278384531833        8.07508644365730     
   2.35699639340261        3.72735293235320        5.71600390684313     
   6.13380994957603        3.62012788181757        5.86220805576278     
   2.21472594230860        7.65109760472372        5.80518286334494     
   6.09097216059441        7.69191183522625        5.76813477524088     
   1.95750831877300        3.60463818870416        1.62471828712235     
   6.06116838047384        3.71104591975780        1.85762128040489     
   2.09082880146418        7.49027433207693        1.63714753291562     
   6.04710388203897        7.68499140099604        1.70279187186726     
   1.99590906066705        3.24120980466292        3.52540058231800     
   1.96692104738133        1.58512025825965        6.01115593549587     
  0.250336652602871        3.73610107998374        6.25496198668283     
   6.32329676849439        3.78912600450986        3.89482268058968     
   6.37853943720630        1.61089250894335        5.54861584546909     
   3.96004790509500        3.46780173407921        4.88728446662690     
   1.84084921378513        7.83204829359564        3.77579558372164     
   2.41289017937992        5.67887395382109        5.36872318358606     
  0.248858883899332        7.20219329507849        6.02794357779032     
   6.24957742568861        7.49527727130269        3.76483800406193     
   5.66072161345617        5.71597548990621        5.95524571150878     
   4.17758620350330       3.831347105787582E-002   5.50130225382113     
   2.22919930320524        4.06872358093851        7.96977015958414     
   2.21403741953307        1.60723051829483        1.29932549518438     
  0.220708375161359        3.27142923771577        1.43490959402049     
   5.50708730749896        3.28339329046650        7.52941879972746     
   5.95154215716193        1.63780774144749        2.01058338902895     
   4.16305297005384        3.92690908499378        1.54073357470755     
   2.46329804584838        7.27034595465895        7.75232330987677     
   1.82085859735171        5.60183575739331        2.10951414274100     
  0.116782050932681        7.94452958341713        1.45655369188817     
   6.13431641749362        7.91558495590360        7.84047419206761     
   6.34335205430546        5.74358701586076        1.19921308167697     
   4.20945695206577        7.36026051395534        1.74944458467510     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.960588116170     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.388486981835879      -0.729871062129759      -0.491841585741614     
  0.102780817474362      -0.999099196285705       -1.36070487712768     
  0.408404611018915       0.874969966332246       -1.28701590257132     
 -0.110909895968133      -0.671115611499536        1.16732679679009     
 -0.325747964499462       0.441840908597252       -1.22464089057947     
 -3.210113607200039E-002  4.601505331486538E-002  0.155610505819733     
 -0.560086895250456       0.417996082347405        1.54154623315325     
  0.753803997188023      -0.115859358390509       5.158792529866492E-002
  -2.29866070506460       -1.11934912235068       0.986083384748445     
  -1.09588166547721      -0.360541277560051       -1.79652976995091     
 -0.188358996618631      -0.170843127288878      -0.478163213136099     
  0.450715269993151      -9.883761996606669E-002  0.802912904951345     
   3.06400461785855       0.550089539457517       0.309992955544997     
  0.430430718778225      -9.478863412914469E-002  -1.40268184261664     
 -0.374908640583177       0.977996561410676        1.09266074790633     
   2.24729176902862      -0.476259453261675      -0.506635729276024     
  -1.32579105929329      -2.462674719089105E-002 -0.176157827837734     
  0.498875537412324       0.500126781551668       0.123528255838585     
  0.214505533040613        1.12948470027627      -0.688045345041107     
  0.866446730826135        1.07851625262841       8.678436082649212E-002
  0.470616614273601      -0.123599800359954      -0.492377036144025     
   1.96930107251641       0.751795303229409        1.63418206606523     
  0.622336545302571       0.382650956417293       0.578917406523910     
 -4.996487686335297E-002 -0.363664116865896       0.391258952694769     
 -0.339962523046918       0.119563002057476      -0.293658378920172     
  0.196864447813468       -1.06191499211456       0.700921205101194     
  0.498099171080559      -0.367909061952426       0.130904333296471     
 -0.779277484354442      -0.102753469822190      -0.145395745130496     
  0.186571846679914      -8.417077635883266E-002 -0.591913556122498     
   1.04962410924062      -0.103120087239403      -0.337664799501966     
  -2.43198630625722       0.203575697767096      -0.166752500620514     
  0.370805556675460       0.154171050658813       0.317661880477989     
  -1.03806251474847       0.260603754022180      -7.879393605368873E-002
 -0.524793691172556      -0.307168695877271        1.57722765300527     
 -0.454638317614114       5.845861781330414E-003  0.235565804411646     
 -0.281539751917376      -0.364439198426456      -0.387219443894622     
  0.291051848773247      -0.101103449977927       0.338760377083448     
  -1.23712866485073       0.561590734855764       -1.07786791718292     
 -6.905791373342747E-002 -0.785566944848514       0.540172261386815     
 -0.783109879203550       0.153153487481974       0.169271638730912     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.01692606722022       -42.0001543833424       -43.8418029777920     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.56477827452500       -7.86212919804389        18.1901216031401     
**************************************************
     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
--------------------------------------------------
  5.607203716985331E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86777848340094       2.576269356140904E-002 -5.768263679946155E-002
  2.936823561933159E-002   7.98552477672953       0.130419771788578     
 -2.451072266119066E-002 -2.531145065011069E-002   8.21640774103023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.169558412449530        1.64743725194725        3.55299998898886     
   3.98324840525603        1.67443043969042        3.68241160429224     
  0.275086768808661        5.56594386873025        4.10256435992484     
  0.121659321412185        1.65410247866800        7.61351200383501     
   4.31952841217530        5.64483984991170        3.99294594828890     
   4.05335116236410        1.42702623469970        7.84937778904911     
  0.343454060226335        5.63168478178625        7.80383228411181     
   4.19573578893263        5.55543459711828        8.09915513212695     
   2.33953652718587        3.76119205914435        5.71798384120325     
   6.15769206675311        3.62316095052571        5.86488728905610     
   2.20719250031358        7.67064024930204        5.79944989774970     
   6.12252969460129        7.68538546223215        5.77668023744852     
   1.97800581403249        3.59132997310186        1.61052378517422     
   6.09577272835692        3.73479214563935        1.83624920814483     
   2.08651797646326        7.49850800291021        1.63765890731621     
   6.07181944066065        7.70037110589535        1.69574487345279     
   1.97459152144655        3.23886149488769        3.52889448619636     
   1.97640119875914        1.61189729506965        5.97963243213237     
  0.222054533861032        3.71952711418326        6.29444076503084     
   6.34001228760945        3.78586479565077        3.95786132992165     
   6.40742042271612        1.57476227311511        5.54718876789420     
   3.97165048345528        3.44146113560456        4.89219125372426     
   1.83575353277868        7.86163728670136        3.80919453872969     
   2.33404673764126        5.68099578804816        5.34925422825389     
  0.302536072140724        7.22236791304848        6.07816101555695     
   6.25241602987573        7.45864275096948        3.76135566384715     
   5.69780543544381        5.72688915724677        5.97859131755328     
   4.23227042848841        7.98029189003141        5.62059711293782     
   2.23498434011378        4.08113296215944        7.99175661715712     
   2.23462088096042        1.59942769746049        1.32634815983068     
  0.187161386828121        3.21028447788472        1.34758259407084     
   5.48755064216004        3.31232300153075        7.58117205529428     
   5.99880160251266        1.63172274064187        1.97296645450996     
   4.17087450604490        3.86523816692967        1.58494119670125     
   2.47117046948027        7.28121878930691        7.73589485389567     
   1.83939036830290        5.65523398731404        2.17052030138627     
  3.509761079519841E-002 -2.168820703593652E-003   1.31042431805865     
   6.08999762013818        7.93616046150013        7.85080682290273     
   6.36014368612204        5.76808897160091        1.18605410869366     
   4.24017900979886        7.42900878665580        1.77690167336731     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.918898965188     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.479228211779775      -0.706450101675925      -0.578393284740190     
  0.161681497087028       -1.26975210743327       -1.55264806925639     
  0.253269252534061       0.943796379385933       -1.24676250557808     
 -6.252724611978593E-002 -0.691292316320885       0.969585411642134     
 -0.253298971389572       0.539418430273618       -1.14941347306676     
 -2.570980858380522E-002  0.139181651129306       0.202953276779444     
 -0.467008813158992       0.169781035628379        1.41994953836051     
  0.662299363289510      -0.178772779651085       0.139032493597157     
  -1.94772342973237       -1.66876356349875       0.937857653105441     
  -1.42870378219439      -0.495488838352868      -0.858065559472137     
  7.457605465543342E-002 -1.011430483294370E-002 -0.385866248678810     
  0.204931171393178      -8.938543487664655E-002  0.667258906363280     
   2.09212645782913       0.361520715475913       0.500379465497012     
  0.317618884389807      -0.534117854318256       -1.19626260937331     
 -0.261924533339465        1.27757402656216        1.06920118708942     
   2.08754079705926      -0.143217951853436      -0.410806936916006     
  -1.31187982772419       0.124454047880841      -0.263720163576061     
  0.478475430143513       0.240202477055787       0.280025346815597     
  0.279476996681832        1.20495139471506      -0.663710549142366     
  0.978930404374710        1.07604127523831      -0.701199274304160     
  0.415969877117905      -2.959933919171576E-002 -0.367514246289513     
   1.64422078197103        1.26632241706248        1.90641780741290     
  0.553396268650379       0.377109693073082       0.443225331899362     
  0.482859978886969      -0.249387567537284       0.416454058055438     
 -0.885085348727091       0.187819491739334      -0.436294884312598     
  0.385702929483630      -0.970711605871623       7.737795706582666E-002
  0.390269977242724      -0.341694906959733       0.113434588329228     
  -1.16444936667459      -3.203907825446229E-002 -0.204044057497474     
  0.278159706528421       8.564141631058761E-002 -0.700376519399130     
  0.922237399949186      -0.238072452945015      -0.425471355804242     
  -1.29155840030066       0.828032837875442       0.302714576306291     
  0.628866668718108       0.174631664946255      -0.470222541970092     
  -1.20102956556426       0.148534479362974       0.237397627870738     
 -0.591687499227306       0.148273277649304        1.42488363279582     
 -0.304606689276451      -5.059567350753949E-002  0.415149488692192     
 -0.290739666813234      -0.758405237908903      -0.585854389409784     
  0.931292343702207      -0.362955843350153       0.385847581386207     
  -1.12289991273616       0.459848521101907      -0.422472715833470     
 -0.149531089617953      -0.768125937539080       0.637604845800944     
 -0.969750981836987      -0.169653550573145       3.020382747279836E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -10.6626714859940       -42.3456750569074       -53.8737145969175     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.1598759029728       -7.13404523668640        17.9723145870221     
**************************************************
     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
--------------------------------------------------
  5.607203716985331E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88495206338429       2.609053988970221E-002 -5.431768765292508E-002
  2.940838032805431E-002   7.99382954013264       0.127324080114262     
 -2.452879546318630E-002 -2.533011386303055E-002   8.22246604915481     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.170280087168646        1.65256181545035        3.57352116104345     
   3.97021830296073        1.68218996636407        3.68313666111856     
  0.278645019114108        5.57237417973400        4.09202604237472     
  0.113906523635777        1.65341688097726        7.64018863195650     
   4.31383251416070        5.64152961555876        4.02044713968411     
   4.07099516130832        1.41638252984398        7.85191168981553     
  0.340038378141125        5.65014267529669        7.81411597875548     
   4.21703479813012        5.55631723767038        8.12489930279521     
   2.31031940685112        3.78545644212339        5.72192235281702     
   6.17638115955136        3.62181118487566        5.86515500159551     
   2.19951986336074        7.69001698395736        5.79434738059641     
   6.15374032458639        7.67321196713354        5.78891338547465     
   2.00732947101399        3.57892239937863        1.59817615497364     
   6.13088819778263        3.75531207496269        1.81292576638562     
   2.07940747396663        7.51037546642208        1.64446227513394     
   6.10446458878599        7.71246033320182        1.68920503281988     
   1.93660141725851        3.23542225713998        3.53064315851335     
   1.99047378083153        1.63961558570989        5.95333488741328     
  0.199550955335791        3.72326219918759        6.31722845722639     
   6.37023280893163        3.79188377860889        4.00991470246109     
   6.44577202897010        1.53425307807837        5.54231479799372     
   4.00242857098863        3.43852261401547        4.92959363486696     
   1.83946441990226        7.89138682866742        3.85006619443913     
   2.26125521945067        5.68103278548377        5.34131637283236     
  0.343510729996272        7.24429350015003        6.11787610008973     
   6.25820987530382        7.40489252166875        3.76080591277937     
   5.74148755872341        5.73062735840904        6.00946012694888     
   4.24156874815695        7.93863311187049        5.60956729693875     
   2.24617056838161        4.08760204263328        8.00901926250247     
   2.27251296989719        1.58856180376612        1.34666156232977     
  0.135298413316061        3.16155995362535        1.26149081700203     
   5.47900177345066        3.34130160026779        7.62860966505676     
   6.02520574679032        1.62277646275689        1.93778042496687     
   4.17207433341675        3.81130028677736        1.65368777967815     
   2.47466577778511        7.28843345854339        7.72235078357918     
   1.85193046223588        5.69707280535818        2.22023436458401     
  1.155381401469049E-003  2.227560891273743E-002   1.30716513932421     
   6.02226376367105        7.95836746394046        7.86298316384318     
   6.37361043296705        5.77595191691864        1.18573661874715     
   4.25275280800437        7.49401290298259        1.80457844790246     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.955209502194     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.605843568579175      -0.670461492522593      -0.609168696012324     
  0.166266930381075       -1.23088715520822       -1.53075181153983     
  1.149382361790667E-002  0.931419242169209       -1.21427127702857     
 -2.057628100125254E-002 -0.683195155409015       0.606064509058975     
 -0.188195174632939       0.633443476205410       -1.05901362099212     
 -0.125675300245701       0.272059958876947       0.257374055027084     
 -0.343344074282535      -9.990616568560186E-002   1.24326942122674     
  0.541518189943322      -0.155190947266761       0.131184515324506     
  -1.48617620891986       -2.10411552207473       0.847227933734645     
  -1.62591005794765      -0.493703305117098      -6.512674547369968E-002
  0.349269973977497       4.418609670214772E-002 -0.173858482800159     
 -8.730845160490716E-002 -0.115386869810657       0.487043231430028     
   1.24229657361356       0.193405219101755       0.623764743489222     
  3.940456151211072E-002 -0.902265010451619       -1.10433757904677     
  7.432583330764422E-003   1.46372420391705       0.962655359176338     
   1.24827801082273       3.099421959232183E-002 -0.196166060319638     
  -1.04567314819478       0.238035435707084      -0.227495690153056     
  0.411750646538227       2.909208980585940E-002  0.399194855411319     
  0.307907996971792        1.12603744670228      -0.598532000012378     
   1.01497434869446       0.982430646066688       -1.37868972502935     
  0.323434130458885       5.217042353751894E-002 -0.288256468495923     
   1.19049010694622        1.33901562244736        1.86700882264173     
  0.459210160800849       0.396842103454495       0.225950589776241     
  0.971231333153178      -0.127905890021117       0.436864723171345     
  -1.35313579354958       0.269002845174517      -0.453927985750579     
  0.544633206538194      -0.779654173738751      -0.165328300162097     
  0.290280305693384      -0.180545995756282       0.117809563395230     
  -1.27936834879018       7.359380356955361E-002 -0.301313656381137     
  0.340191705832780       0.215040795479131      -0.751800889294091     
  0.623911506805913      -0.296117238911657      -0.436869037670488     
 -0.206366531160418        1.36414986493854       0.797071706779320     
  0.730676624255050       0.124650951439038      -0.904499531790161     
  -1.26432037134519       7.175629689628146E-002  0.557782262365469     
 -0.478613478710595       0.515699354685703        1.24266212731645     
 -0.193119369880843      -9.125932714213389E-002  0.552943266082480     
 -0.279905392645880      -0.968659860248620      -0.727339917867142     
   1.46879270929451      -0.596824679000477       0.310139470867567     
 -0.692868342206727       0.232535295825804      -0.100702306897047     
 -0.164942380891280      -0.663304131918308       0.645731494616894     
 -0.830706488289584      -0.445789498357343      -6.838475421047810E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.9841789100397       -42.7409150527781       -60.3520803269196     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.0212883334810       -7.03895597360585        16.1285706023349     
**************************************************
     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
--------------------------------------------------
  5.607203716985331E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.96050826979400      -0.180278330154931       0.277447800887880     
  2.889879141062164E-002   7.95884560446810       0.254939826770847     
 -2.410189479432000E-002 -2.488926699935125E-002   8.07936174294714     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.168488289352526E-002   1.25829370176764        3.58141555134161     
   3.85013918657560        1.49800004790424        4.13034817662490     
  0.343720539050593        5.44862096890304        4.08027766927138     
  4.216004572032283E-002   1.38041865121664        7.85366164611825     
   4.33766967812099        5.32288324112267        4.14893116570404     
   4.12904446720473        1.10957938953506        8.05912623241610     
  0.249682866148870        5.37209965415844        8.03388498639363     
   4.17055846909062        5.25469697768674        8.13898022404733     
   2.18911510252822        3.54845181190995        5.97620557226842     
   6.30587690731465        3.30898131556203        6.17298326820995     
   2.42508970385615        7.29054503750234        6.14810806813739     
   6.28562776660339        7.07344748681112        6.23152529151975     
   2.30294394831621        3.36887994739702        2.02379600440735     
   6.27239984165359        3.05938227245987        2.12712740139927     
   2.17807792477458        7.35269486895159        2.00448658233672     
   6.20400861904529        7.09824534668409        2.23688315459114     
   2.01602697844542        3.09085550412334        4.20325192712215     
   2.13970800131914        1.62576011462804        6.53619484419798     
  0.228354711333660        3.83000641776218        6.10328781283482     
   6.15770679826668        3.43865883821174        4.26866815776027     
   6.69901189858352        1.24292950789630        5.80118317777255     
   4.00583756014159        3.38361827924905        6.07535312634096     
   2.14077935831862        7.84963492723074        4.10761031720792     
   2.45197760838369        5.33062958180536        5.34797612449723     
  0.398497217760809        7.11732277554088        6.37126598039717     
   6.56278372681051        6.87597792405563        4.12432923093173     
   5.82371063007120        5.13800239609209        6.56544942383485     
   4.39768641219605        7.57626350729308        6.06182362037991     
   2.14749361794387        4.19785716395933        7.72840085162989     
   2.64772425585663        1.54738153225819        1.66890372846459     
  0.317880033971412        3.02779990294432        1.57475863223379     
   5.95051904409121        2.56301313964330        8.14562062176789     
   5.84795876717986        1.17687614070249        2.48025064791873     
   4.15960251202633        3.58401799263100        2.10529022733087     
   2.49679552809935        6.95486293759107        8.06876445174599     
   1.75000888304355        5.32022531788350        2.23512745202922     
  0.423685118699854        7.89948280753990        1.81135174673788     
   6.01624117527299        7.32320391933602       0.466760655331930     
   6.70931697007363        4.89419888755335        1.97972350255791     
   4.31581622462188        6.75877373642558        2.34862402720924     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.811819526454     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.378851976981177       0.915964844815946       0.735600609582884     
  0.949816181608085       0.296461835965946      -0.402048570553412     
  9.078698706187603E-002  -1.09253842449158      -0.333326031006148     
  0.600151952846891       0.252804426968673       -1.49663722785004     
  0.931338697785456      -0.958336785105106      -0.503759377894952     
  0.312462704947775       0.651212685754025      -0.470232874064200     
  0.211432306991154       9.709638198425742E-002  0.659488638047171     
  1.137005573119209E-002 -0.691064508294795        1.34081990517124     
 -0.557223909847773       -1.14031375946781        1.55429779993039     
  -1.31942937011022       -2.13011418589966      -0.308340960703120     
  -1.63873952661395       0.518561135616786      -0.289180809212615     
  0.736125590005126        1.45714929369408       0.456480814863945     
  -1.64392603355498       0.641848188357505      -0.615406181954357     
 -0.596609622906492       0.850683257495881      -6.915134574252906E-002
   1.91237714790566      -0.543157103406951       0.824024319441947     
  0.258474003458553       6.690091350741414E-002  0.752036307616818     
 -9.058173865409064E-002 -0.863971494822770       -1.81030654064646     
 -8.141882344050137E-002 -0.278941590644532      -0.205752864294811     
  0.415936413418959       0.256326677704821      -0.135464483960843     
  0.365313471602768       0.576754484854614       0.214241437591147     
 -0.387811500830035       0.263718154722847       0.596969141185239     
  0.811816854389048      -0.824265324716064      -0.529807688658177     
 -0.218098767617451      -0.417650783320559       0.460121868587805     
 -0.576246178278759        1.08091081962853       0.477368789605048     
 -0.714498565981833      -0.110570702112751      -0.774151990867601     
  4.376291035463660E-002 -0.319572471555220       0.343954081738349     
   1.26131219530451       0.392206395469907      -0.618960493786556     
 -0.957174925221612      -0.135267056466079      -0.223488368781260     
  0.812119261708981      -0.825761168168908        1.00188246465891     
 -7.782941900600561E-002 -0.993368055574972       0.275669074342279     
 -0.113470679537701      -0.923886757104971       0.586779877884975     
  0.670062062190944        1.02619623821860      -0.720127757142661     
  0.278183887064397        1.03630272177097       8.661476741862148E-002
  0.625785237724342       0.744489566142499       0.465705709054784     
  0.236218479188783       0.597844703220763       0.446908228396000     
  0.524118383109284       1.997499083644119E-002  0.148725157386151     
  -1.79914332195045      -0.790963959298130      -3.868821118748771E-002
  0.239329809316998       0.454530871855721       -1.61013329463868     
 -0.783900891001563       0.634176906592555       2.949556253864446E-002
  -1.11880109338773       0.291597533093315      -0.370070420942987     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.05079097041451       -4.75425437898025       -12.6209369447585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.06929292009072       -14.9259599861263       -26.4019127558535     
**************************************************
     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
--------------------------------------------------
  5.607203716985331E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94468209523897      -0.179884250206582       0.287027533268504     
  2.893604288395852E-002   7.97105504638333       0.257713881098643     
 -2.410878093201467E-002 -2.489637809667955E-002   8.08167009247199     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  2.794129812752703E-002   1.26511540405935        3.60234955985117     
   3.83835680430019        1.49621964310047        4.11675491274028     
  0.349125823221307        5.45051007047747        4.08783711819625     
  5.491467203530243E-002   1.38717827352967        7.85742196482710     
   4.32983364610614        5.31418616211346        4.15420824597967     
   4.11358056995228        1.11357261327238        8.05171967883751     
  0.256746909623953        5.37839031709192        8.03227904255522     
   4.16749969916074        5.26229543377136        8.17013505099438     
   2.17598118386041        3.53313907313402        5.99445623793807     
   6.28270469228860        3.29712754731459        6.19856979215615     
   2.40662614820922        7.28622203128563        6.13436085942280     
   6.27078914251697        7.10505664856818        6.23120451753152     
   2.28569434181207        3.38269170635307        2.02249729865981     
   6.27243123459262        3.07693570147230        2.13863556592808     
   2.17759617895828        7.34385875644789        2.00156184342749     
   6.17361793926044        7.10699020737487        2.25138509128606     
   2.06020048596206        3.08290451741989        4.25118024676754     
   2.17659866079920        1.67837996160124        6.56227879847269     
  0.222216244246722        3.84061705444298        6.07045694490167     
   6.18656679134237        3.48299982540977        4.27917347488244     
   6.68274753307153        1.21736425799712        5.84673002562571     
   3.99955114088485        3.39297356176708        6.06029124294531     
   2.13780428777060        7.90322025999651        4.15627506102860     
   2.40499765717564        5.33289532044331        5.34502778651333     
  0.423275829577675        7.11826383774755        6.28774502894992     
   6.52494951970383        6.91748054282487        4.12788507575723     
   5.76754351202196        5.19360612595503        6.62180802109182     
   4.32906127766880        7.57204006560418        6.05657477287395     
   2.12768677798188        4.20578561302842        7.72309806570133     
   2.59474287379640        1.58512880756527        1.66087296832650     
  0.282446638863831        2.99445448510743        1.57681993771765     
   5.99395213094545        2.60174817153911        8.15040479813265     
   5.81859724261128        1.18643125402900        2.51114660021942     
   4.17031528958304        3.59025622302778        2.13632161104820     
   2.46027057538543        6.97333925390541        8.15017340991562     
   1.74871672335264        5.31943175097190        2.21868813874229     
  0.394260460382969      -1.210894832041361E-002   1.52941443245464     
   5.98588130651227        7.27629255971357       0.507121221152870     
   6.79115595959918        4.94427699092155        2.03502571009001     
   4.24920620702002        6.78782237454555        2.32212316783112     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.815770748843     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.226109088851068       0.749852212429425       0.581849716657379     
   1.12591465234256       0.308282078047825      -0.275508960335611     
 -0.314007910767010      -0.977994340399254      -0.384187509933322     
  0.667324589750249       0.259906962058122       -1.53530431266219     
  0.733802514479969      -0.840748878312285      -0.288535261359026     
  0.338266910004553       0.675434268489226      -0.288954218354834     
  7.728122854400038E-003  0.290908575744914       0.444463203242058     
 -0.239016587122317      -0.551304443026853        1.34753724449650     
 -0.276558572089502      -0.636403224609222        1.51210616135503     
  -1.39860075373132       -1.65350363287764      -0.413873687993265     
  -1.62154978214220       0.305240470833776       6.514523535514380E-002
  0.416545899022073        1.24202869204755       0.435911054910094     
  -1.41924202902384       0.721370481096408      -0.541167800134529     
 -0.566231999958352       0.961974168427776       4.543195286944401E-002
   1.55963161319107      -0.229882339880114       0.933994640385634     
  0.294496506900411       5.253489249390323E-002   1.21345184254529     
 -0.404440046730702      -0.924832646979274       -2.61923455243370     
 -0.361831532407154      -0.706094671564244       2.236491086556250E-003
  0.388937192018710       0.193138915189313       1.697204596865394E-002
  0.349205193972422       0.434667839435594       0.722414676915001     
 -0.440860590187344      -9.653684002591427E-002  0.379988228329097     
   1.06705063880576      -0.691265008852597      -0.396045783242390     
 -0.322745677715442      -0.581690935069470      -0.109565401410110     
 -8.680844332244177E-002   1.07248106853175       0.406866745000431     
 -0.909272696427061      -0.135600594241475      -0.372195400038182     
  0.124435684996332      -0.475890144352589       0.488651374696003     
   1.57305101944539       0.423468878346238      -0.983841709595425     
 -0.326740616735292      -1.004096402760635E-002 -2.108871686438389E-002
  0.914989564653613      -0.786072368268307        1.26802413564197     
  0.301962076064756       -1.15548704303021       0.129990582616086     
  9.781934218212102E-002 -0.625351234850072       0.714090586453940     
  0.178967358123056       0.850451602249799      -0.896937658636735     
  0.342661283174093        1.08244534840138      -0.163793263283225     
  0.551460372876587       0.743451909613576       0.371764578978729     
  0.227159254650513       0.700461898062543      -0.405634155029479     
  0.500577498970440      -0.118770411810542       0.331948440438930     
  -1.27925289563258       -1.16477147011504       0.412446466622080     
  0.230841028696341       0.802544110414806       -2.27121107699851     
  -1.21286487086608       0.343036000741313       0.128165943039132     
  -1.03577416633919       0.151360451872178       1.405108417506345E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   2.72485174193529       -2.87838422286647       -6.90188914376803     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.71839690622810       -10.4903313320800       -26.7182629689465     
**************************************************
     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
--------------------------------------------------
  5.662214719365422E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73883149932028      -0.175688397560386       0.258396637055481     
  2.981952212741467E-002   8.13725063296829       0.168808016003754     
 -2.424005011889449E-002 -2.503193564817442E-002   8.12567373854374     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.71434121774667        1.29244217729085        4.23196688836055     
   3.93847243823980        1.20836386366733        3.70173623700058     
  0.199411143439777        5.32125836507399        4.01929555063398     
  0.208075119839978        1.38513491360201        7.86944563428202     
   4.24520618720785        5.13859447576246        4.27230998113438     
   4.07076512847383        1.41820794019489        7.70567939612218     
  0.205640588501268        5.53271988569483        7.87054440307890     
   4.21468153676552        5.54350039920828       0.491041924032781     
   2.13728028808315        3.35969964880613        5.96467377119644     
   6.07879738229765        3.38934646855853        6.39674211209260     
   1.99590333274658        7.55278567927053        6.21191737609070     
   5.79715160303621        7.34308007903863        6.22895946522595     
   2.09345274839578        3.28387651516740        1.93566490470348     
   5.90043267317454        3.27749957664717        1.83969019219113     
   2.03876150637612        7.40499064969642        2.09888636158601     
   6.00313658751506        7.59865074951688        2.21158916223494     
   1.63464478961969        3.16658798950504        3.92624308426216     
   1.51967515503090        1.42468398118139        6.01767042143330     
  0.159524132458374        3.90454737583581        6.30825535453006     
   6.24684323931327        3.67812680516405        3.67840698220565     
   6.37655407251009        1.56209243878861        6.15286027784216     
   4.03370571407863        2.95871994444110        5.62982508334686     
   1.76250174950501        7.73134698519693        3.95799236952247     
   2.21463903910966        5.31863342165879        5.58069224265970     
  0.140449107208788        7.27048253905169        6.35485690285326     
   6.07293250875306        7.22242001981591        4.06293893727299     
   5.49189662602402        5.38137211230446        6.35286793475917     
   3.94507090313194        7.86049717552403        6.02136551472647     
   2.62662577228140        3.23760600356916        8.07810422967372     
   2.58711471161020        1.29860750487592        1.76921061837987     
  0.222396835401854        3.27501511151204        1.10720519388054     
   5.37367101065754        3.08785023222003        8.18795190180238     
   5.67479507423516        1.19993701023117        2.18079149463913     
   3.87829605888950        3.54132471917075        2.49129892977316     
   2.43873975736118        7.26050355776734       0.247183374127482     
   1.37342319268119        5.68408068326457        2.12702396772380     
  0.276117488179648       0.119249619312871        1.57525552469682     
   5.57407710395673        7.65013816102713        8.43069175442170     
   6.17368347630472        5.60376356753345        1.75308335169235     
   3.93292405261298        6.94914099845745        2.50558643388331     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.959825942191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.936393296183973      -0.901512263693059      -0.886660059877998     
  -1.39219281410749      -0.298390427492515       0.666616207010135     
  0.512754941389475        1.34262587990511      -6.383529314622804E-002
 -0.639166914334842       0.307487311076972       0.431061801102093     
 -0.432940160696415       0.793399738693707      -0.441609007275360     
  -1.79185003216773       -2.13099516654837       0.649529683162956     
  0.449439103998138       0.351807049732999        2.70558860994483     
 -0.671387490984118       0.354772862731165      -0.522714941590966     
 -0.388157068414510       0.375797465176094       1.876633509650305E-002
  -1.72365605549575       0.403118967741213       -1.51373383854801     
   1.47332574226693      -0.402847363747265       -1.42773249351737     
  0.972835321902199       0.483041814339424       0.189604451104670     
 -0.688615103694929      -0.348341168500245       -1.24245816509124     
   1.01828481020783       0.330819510040001        1.67610907880785     
  0.333266083814352        2.32605970041016       0.446289368050590     
  0.318297110108644       -3.26693733923498       -1.40231997587975     
 -0.364709529334318       0.133518435758461      -0.903798227588705     
   1.43862417236315       0.141798286033415      -0.244606320611758     
  2.218468373410328E-002 -0.431525402799091      -0.583723557609055     
  0.295050917716029      -0.894187970021977       0.795285675207713     
 -0.382253646729175      -0.589346775887129      -0.175077030978409     
  0.367992312595097       0.110489215441946      -0.117222390089864     
 -0.263920273885274       0.307035537196309       0.618742965322264     
  0.404615735732029      -1.261001604592503E-002  0.781967583563069     
 -0.978892640731498       4.947632785271211E-002 -0.310319012390313     
  0.571449996161081       0.247581205109346        1.10268558938430     
  0.785924152091056       -1.62583312252937       0.470038075926789     
 -0.512448410834917       0.163223825797042      -0.431016697726517     
  -1.10907957019937        1.47276186505795       3.374294487224640E-002
 -9.036355228656147E-003 -0.802862681090506       0.113690631487853     
 -0.695298738377592       0.337116872327379       0.986359551712194     
   1.44376722075639        1.74168294218065       0.859960459828432     
  8.898886155103286E-002   2.04663932633389       0.520192146585210     
   1.16720482890531       0.757190929094957      -0.412830003329722     
 -0.510807895571954      -0.349502474983978       -1.58202809436316     
  0.687764613554598      -0.975343291687503      -0.578617398718436     
 -0.458951304807819       -1.26194035569067       0.764653107417340     
  0.464273560076308       0.191354875449064      -0.643649648163928     
  0.176435337661517      -0.350403444410239      -0.382108673925675     
 -0.856331228550514      -0.129185044721214       3.489879491542270E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   25.6281335340585       -3.92018440045084       -4.48730698047045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.1293158133322       -12.0855731927340       -21.5393596221748     
**************************************************
     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
--------------------------------------------------
  5.662214719365422E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73850742174129      -0.175176374112532       0.246622004603625     
  2.989297177596592E-002   8.13962723951342       0.147071410874347     
 -2.422010567420860E-002 -2.501133964886499E-002   8.11898802422153     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72083523399282        1.29147238215283        4.21624959846694     
   3.93525111356526        1.19674849158651        3.68571697072132     
  0.201929681242524        5.32658102843451        3.99364605933076     
  0.198710003441959        1.38439548455802        7.86375204455382     
   4.23052900356455        5.14472666015614        4.25772781619925     
   4.07070045243146        1.43550669066839        7.69034437072901     
  0.214673362168439        5.54107157647995        7.86240399172306     
   4.20047634161330        5.54707550707437       0.484643423381826     
   2.11969514543232        3.38473144084576        5.93272463281192     
   6.03682701465362        3.40395093029200        6.37093679641913     
   1.99726663900741        7.53643287860334        6.20091310580307     
   5.82869716515924        7.35974618319985        6.18474587732842     
   2.09032184097524        3.28781477631122        1.90563180847886     
   5.89409417055221        3.26213775055672        1.81215487403220     
   2.03564525082877        7.42403051429097        2.07170760406703     
   6.00510859389342        7.57437478361110        2.17593296693148     
   1.59159718429451        3.18979251191351        3.87670240843452     
   1.53796816810513        1.45591251391198        6.07282964643769     
  0.153170126004035        3.93136038443168        6.25537799459376     
   6.25985169328517        3.67944946898259        3.61425917980459     
   6.35529565711349        1.52462586531819        6.17690333490379     
   4.04794865391965        2.96953819206737        5.60468268105653     
   1.75690860358637        7.77483710302605        3.87377976418823     
   2.20548863556521        5.31353163928696        5.54711238349298     
  0.131328320505641        7.24599837084329        6.29841483775168     
   6.06924298613364        7.23949002518468        4.01227852958453     
   5.50538383510848        5.37437185010140        6.36076971198413     
   3.97806676447186        7.81934236380465        5.97535064358780     
   2.65213218520741        3.23940898808947        8.03922135024225     
   2.65350164137570        1.31441794113533        1.77645078465138     
  0.213173553032889        3.33150894071461        1.08198045475224     
   5.39296534437479        3.10184988639514        8.15027001229535     
   5.68111713834308        1.17371334902593        2.17798726292240     
   3.91647750394660        3.51595734173686        2.48844955921674     
   2.47024627476199        7.27046824694570       0.225585900624146     
   1.37078915286354        5.67301287625032        2.00219699788545     
  0.267321505263564       8.259344083898409E-002   1.59240848909048     
   5.54511116317459        7.61178155662486        8.38536489606293     
   6.13549409653920        5.60958870062069        1.70003457683138     
   3.96965264237257        6.90803417296385        2.55475290093794     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.084308273792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.619155765091444      -0.809336015105462      -0.675316515657299     
  -1.05154954835792      -0.282528498754405       0.890455149039155     
  0.435596949843712        1.21373839599307      -0.337971001373850     
 -0.747130333781121       0.456668441355655       0.615367090601590     
 -0.119119009470725       0.698626308340654      -0.371890817441210     
  -1.70617421669763       -2.42770541988524       0.476297247757278     
  0.138188183582613       0.118654950738261        2.45781856901817     
 -0.668985847017744       0.245158221907446      -0.698184154771579     
 -0.236725777841847       9.398720822264266E-002  0.195466031696117     
  -1.02752560859232       0.202536016904571       -1.67879747591100     
   1.72333756558697      -0.247421937660646       -1.31115641505832     
  0.674657714237256       0.254830185262539       0.305619455531234     
 -0.303848608929997      -0.181390673495264       -1.14269942709358     
   1.01052480743518       0.479021554820580        1.66325026074949     
  0.486379061073894        1.64715235896130       3.847687112977649E-002
  9.521367041414197E-002  -3.14649672885560       -1.49284516384222     
 -0.158907142979126       6.181117410426687E-002 -0.759569175523287     
   1.40394686841523      -8.778947136520678E-002 -0.738980485776772     
 -0.285841599899076      -0.531132286487583      -0.555040213171522     
  0.443834935989631      -0.782117375812782        1.15033722186371     
 -0.211885239820341      -0.323518858648501      -0.422671000560577     
  0.196720844688765       0.129507669982058      -0.122300478061216     
 -0.308747014418857       0.178144094236641        1.24700454909468     
  0.432094906549466       0.170372262555514       0.669083203534301     
 -0.999078835181762       0.279531280786186      -0.351645670234347     
  0.836034707086088       8.183853618309310E-002   1.51867710534082     
  0.651982611823659       -1.33354263400257       0.127059073466347     
 -0.639871832045093       0.228431319362849      -0.385480924928472     
  -1.32175606092230        1.58265093726027       0.292599594927865     
 -0.538272356522853       -1.00314194477657      -0.204485614544866     
 -0.605330871324317      -0.191126877730588       0.785052794557157     
   1.23197781141991        1.53361354498815        1.14320019504160     
  0.224360322101652        2.12692449356764       0.328422713772550     
  0.620865396535713       0.814729788223622      -0.553501974032646     
 -0.624556131931916      -0.105557363793633       -1.50866465900146     
  0.773419807046078      -0.615598325805356       0.172864408036817     
 -0.331042525381098      -0.842241080468844       0.344760837601508     
  0.586246554904850       0.471476336138488      -0.517776848412359     
  0.605345549366086      -0.424215381548833      -0.123601183381543     
  -1.31668896424180       0.274396150434353      -0.439459949447829     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   23.4294020945124       -6.24061318112125        2.62412633731610     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.5477538511484       -13.3921092106503       -18.9687344135563     
**************************************************
     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
--------------------------------------------------
  5.662214719365422E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.73975249287497      -0.173503947829501       0.235578467694127     
  2.998164499379382E-002   8.14274975203521       0.121147199145834     
 -2.420182580928907E-002 -2.499246260859325E-002   8.11286030511220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.72889170430115        1.28968405373453        4.19894138347557     
   3.93097031133432        1.18685621653301        3.67221229510501     
  0.205863966027313        5.33376447340082        3.96610394528089     
  0.187867949833825        1.38498991818399        7.85841370156196     
   4.21579538448083        5.15491596460383        4.24070997506479     
   4.06834659952381        1.44974311301196        7.67781380293262     
  0.223421314132453        5.55098125081785        7.85653810540219     
   4.18520603169563        5.55268916919766       0.473698618200713     
   2.09978173163345        3.41172282128484        5.90078372635575     
   5.99210711088087        3.42060108445979        6.33475937560169     
   2.00714871349684        7.51936516426402        6.17907454997345     
   5.86516753905733        7.38135099954256        6.14024808315057     
   2.08779403196825        3.29142194331461        1.87022386341933     
   5.89371799232630        3.24947656972264        1.79151010132328     
   2.03599927404866        7.45240915359349        2.04131297351827     
   6.00888547429349        7.53855412894011        2.13178082527801     
   1.54674574889075        3.21731829710034        3.81796137345819     
   1.57335779421238        1.49638292585609        6.11742468827892     
  0.150284103964173        3.95170553645278        6.19536597087574     
   6.27700302093919        3.66526469597927        3.56462405692990     
   6.32991572515559        1.47999371460523        6.19320544755774     
   4.06005824399666        2.98457459939709        5.57902008944158     
   1.74542130446216        7.82188757798813        3.80046390622407     
   2.19838934989265        5.31338010679637        5.51895335011652     
  0.106791603817716        7.22722912481486        6.23074563806252     
   6.07987185880529        7.25962789071969        3.98216145521548     
   5.53119207341807        5.35140275558537        6.36856426304895     
   4.00431036314584        7.77854890068576        5.92406365353515     
   2.65859495266285        3.26513319503700        8.00513959563247     
   2.71341213078799        1.31788833256648        1.78242690951465     
  0.198765302898266        3.38368344911552        1.07033273118223     
   5.43642245362534        3.13494985641748        8.12309561825585     
   5.69243337337079        1.17465775910569        2.17988548708444     
   3.95789717917511        3.49835194803855        2.47649630509710     
   2.49183898306880        7.28400871775370       0.185789885705928     
   1.38107458196084        5.65330500797173        1.87711168907259     
  0.248316288965582       3.222349627834461E-002   1.61610740119457     
   5.52692994045797        7.58175287652946        8.32822680811951     
   6.11191165373536        5.61020157925837        1.64452364330614     
   3.98639079980971        6.87795059825281        2.58984586465098     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.322580221880     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.245130496703648      -0.720947102555030      -0.579564939173106     
 -0.554300236910734      -0.260922933376011        1.10355353851838     
  0.265407561190977        1.05861864496508      -0.517948620986593     
 -0.826325805008637       0.527257867589354       0.711899103769848     
  0.206543521848412       0.588917721534315      -0.283719853076033     
  -1.43029950683112       -2.28600204549513       0.410713215105268     
 -0.196197285358566      -9.725196890197671E-002   1.96695105161525     
 -0.706411879665545       7.250905756554885E-002 -0.875444754258542     
 -0.130659513131372      -0.149000207597616       0.344277446996054     
 -0.327567489145514      -2.230064546680357E-002  -1.71381892073265     
   1.60120968235447      -0.162317117060788       -1.13960210496074     
  0.226677168414895      -1.089752376617049E-002  0.349188035042039     
 -6.867078794802484E-002  4.182738135853044E-002  -1.00675087811364     
   1.03296032383897       0.582657277951803        1.69181371288740     
  0.459053622498231       0.819956753132614      -0.520812032868244     
 -0.166592486493475       -2.22831912458371       -1.23257067329465     
  0.140050219298806      -2.800965443139808E-002 -0.631839870245342     
   1.22694084148111      -0.281640059499418      -0.989152213438347     
 -0.486340509253836      -0.624639350636942      -0.474420607549281     
  0.546467863070838      -0.544269565618678        1.49199851346789     
 -6.776529519469514E-002 -4.603238108443042E-002 -0.556062356891532     
 -5.508427229214621E-002  0.128490357389811      -6.964056449317294E-002
 -0.253805628859105       6.698762505018936E-002   1.82094527096765     
  0.477420808029806       0.293017568749728       0.532310962230376     
 -0.694518572698588       0.473515634705513      -0.315390612984340     
  0.933254896598306      -7.784503379081083E-002   1.59341271102939     
  0.420876433529039      -0.888769963708774      -0.215197334727559     
 -0.498772830514436       0.277901863686186      -0.315951978535619     
  -1.26794637157540        1.47322955255026       0.529667212076085     
  -1.01950151511809       -1.03853310269507      -0.618976360882619     
 -0.424202178882536      -0.721004553678445       0.544173731389245     
  0.715905818209915       0.999507067001445        1.10913533866503     
  0.384969503723983        1.42869002059761       0.104390076185731     
  6.429369811828299E-002  0.888694690412696      -0.634629645974799     
 -0.720870041880720       0.161774850096850       -1.33175144066323     
  0.987215207652172      -0.149917794942632       0.943567016427165     
  1.084138850680932E-002 -0.356482356525756      -0.195093941518428     
  0.642377252350843       0.703682284088642      -0.365544838672013     
  0.910815420094459      -0.431389234080222       0.198029555466990     
  -1.60411881136693       0.547727965684430      -0.853032763769967     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.2565381280744       -15.2516691472590        5.87527169680254     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0793454694886       -14.1816455337791       -15.1895921571822     
**************************************************
     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
--------------------------------------------------
  5.662214719365422E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.74286915119754      -0.171357821061657       0.226435612563940     
  3.006248165027885E-002   8.14541115848537       9.728189417194358E-002
 -2.419091123951104E-002 -2.498119147644047E-002   8.10920155718930     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
 -3.182585078772044E-003   1.45818029127046        3.95657933360973     
   3.92755350610216        1.17779818331757        3.66232656818687     
  0.210654305625210        5.34216327339317        3.94069667992426     
  0.174247005553406        1.38524538642851        7.85615202434199     
   4.20204040954029        5.16502188030250        4.22789307197116     
   4.06565392686318        1.46060691681857        7.66907972696252     
  0.230385248522908        5.56053343746361        7.85825944667847     
   4.16934762342832        5.55835533157584       0.464345147803549     
   2.07702127062834        3.43691338681515        5.87318131629828     
   5.94665504619196        3.43880157938401        6.29470811180442     
   2.02563772062396        7.50054709720020        6.15612503496313     
   5.90406951309089        7.40285307907533        6.10550446266273     
   2.08535397478145        3.29386857261899        1.83191385182899     
   5.89975650889521        3.23960231380067        1.78111962585012     
   2.03777271456336        7.48512204155857        2.01193782304040     
   6.01470826310526        7.49306751928154        2.08815359760426     
   1.50894898430881        3.24104035831162        3.75659203521353     
   1.62815389180078        1.53476657153644        6.15006322078162     
  0.143743107495100        3.96243632974630        6.13722815138127     
   6.30242157345464        3.63885261330153        3.54220306553828     
   6.30199332402781        1.42997755882993        6.20325648544035     
   4.07435986550075        3.00079602188721        5.55640061526132     
   1.73110588427177        7.86523114192894        3.75568707312772     
   2.19617908619566        5.31591522738162        5.50313714221287     
  7.690699426785701E-002   7.21952391261723        6.16414770828556     
   6.10356931434715        7.27466362551278        3.98033623735118     
   5.56155934536077        5.32455388257714        6.37689087724435     
   4.02638294520719        7.74204351512897        5.87343801195699     
   2.64888015818848        3.31245404083815        7.98488792190181     
   2.76070221683790        1.30781785940433        1.77686073932565     
  0.183717986805230        3.42184243986770        1.07089933257178     
   5.49931629538857        3.18004031975482        8.11135891595140     
   5.71262298507786        1.19294587694679        2.18686798512118     
   3.99725096525921        3.49211787220435        2.46057894479083     
   2.47796972551103        7.27688064565319        8.24285691988231     
   1.41009417218114        5.63242545902895        1.76699343176461     
  0.254140199607853        8.11515140244824        1.73613285996078     
   5.51924005309539        7.56108806195090        8.27859383391392     
   6.10759654585328        5.60083261155434        1.59465932128937     
   3.98346047621274        6.85963790628442        2.60874120072749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.578184620543     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.141143008953101      -0.607421998781510      -0.521688248998201     
 -6.139399525418040E-002 -0.212755071847728        1.28735363968694     
  6.481453678809906E-002  0.902525859599451      -0.595078334919173     
 -0.806389409891736       0.569829947138371       0.629772765704055     
  0.488745319388101       0.507562481367764      -0.212387645606606     
  -1.12532507468875       -1.86222196620376       0.373200703006805     
 -0.517211034715828      -0.317647063433212        1.29159818945613     
 -0.756893091555066      -0.141248561538629       -1.02037544859951     
 -1.734030729397467E-002 -0.377576636028334       0.485058589976044     
  0.271854399450543      -0.320686889865565       -1.56110904632333     
   1.29904165881860      -8.750655039842919E-002  -1.02938666236793     
 -0.328168644156868      -0.213059348051667       0.259452476788245     
  3.986129933239513E-002  0.277065787609674      -0.829575916489278     
   1.07940941870310       0.657531295195021        1.81022985339513     
  0.416706260984853       0.114326421085398      -0.881037870388983     
 -0.396022319748763       -1.04580444655384      -0.708703912588389     
  0.461626887997981      -0.114491153801712      -0.485988402288062     
  0.853025979159342      -0.480526172548278      -0.955810315118357     
 -0.584484960018441      -0.663588096006500      -0.351299182869599     
  0.546995206978155      -0.268576562304543        1.68729837228415     
  8.910957511103179E-002  0.257169450399612      -0.562528848881863     
 -0.281259145561320       0.118178404964255       8.690662378403326E-003
 -9.102256028744928E-002 -4.551031500434152E-002   1.98031149127131     
  0.463502589623803       0.451893229948924       0.388811486454248     
 -0.134645022336660       0.564678062624046      -0.146443623086630     
  0.850468901051939      -0.226792588892454        1.25522620741251     
  0.128391284280176      -0.432939243453460      -0.479689935184441     
 -0.307207217547255       0.328266310092819      -0.218106268003532     
 -0.987097995035567        1.17429155306534       0.655329124110725     
  -1.38446078264938      -0.934327121159240      -0.955719344503636     
 -0.177496190617181       -1.15384187082257       0.319680245168838     
  9.812876185743430E-002  0.339677512396586       0.752621776425781     
  0.481650955665548       0.461765043987378      -8.971071719526985E-002
 -0.426336276923200       0.909212940378170      -0.669139621207519     
 -0.786255264428599       0.385267999230591       -1.04731435655036     
   1.20709608088400       0.208878396292183        1.63993468908093     
  0.453563300048339       0.109983846914385      -0.694481707503247     
  0.649117132295623       0.846684609317258      -0.221858552804789     
   1.03317274525532      -0.360136109829867       0.529007352186577     
  -1.66197893316031       0.702527408351667       -1.11929728845836     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.7032198550427       -25.8696452146589        3.91022148562142     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.0040372968478       -14.9812445610890       -10.6706132455316     
**************************************************
     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
--------------------------------------------------
  5.662214719365422E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12259998747991       0.293952289825211      -7.913778953869458E-002
  2.922991931397735E-002   7.81858494856727      -3.236366373372629E-002
 -2.433395666513951E-002 -2.512890997869459E-002   8.15715279724308     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  7.729958314494799E-002   1.74780080520602        3.53993714743653     
   4.20004525440614        1.81890304045526        3.86233458280588     
  0.222742831671347        5.44695663745419        3.99777952232863     
   8.00260795826004        1.60143615431113        7.53417073972302     
   4.31034361959240        5.80308376242113        3.71516219099825     
   3.87406029403171        1.39606125307554        7.83875972279479     
  0.257803213435586        5.28125217392445        7.95425775499188     
   4.36880426472530        5.31584186071611        7.75377167202624     
   2.17636156907299        3.54128847762804        5.99819953306076     
   6.27145317490528        3.69341008846913        5.73077377745620     
   2.15501356523678        7.29516316446803        5.96866798025099     
   6.28254362874330        7.61991417952635        5.75969870788397     
   2.23679872740029        3.69695135439564        1.75503175300658     
   6.15797613424281        3.76286408937447        2.03688473092510     
   1.98602498472946        7.48027889824938        2.05478399415039     
   6.06537236611050        7.67211556446320        1.67420008958679     
   1.51875742642548        3.49310281087368        3.89576075679930     
   1.88064192778544        1.43258206853553        6.36684574486695     
  0.146789028449902        3.69081500334237        6.28422505277022     
   6.41322653738097        4.09286852931940        3.96132406881195     
   6.43288248019704        1.68586758985866        5.44080378076102     
   3.95714804153052        3.44583483011783        5.43445687002038     
   1.93021937807186        7.58253571309385        4.00284437741565     
   2.57502120286702        5.47808885488841        5.85156862016921     
  0.169712254520432        7.07899027362501        6.13717016662609     
   6.21108131705076        7.31770984295014        3.87327990892326     
   5.91481295205257        5.75419387293669        6.11182481339832     
   4.18733994274263        7.83370485055221        5.74453394550433     
   2.43697114231343        3.66891453408693        7.92873202163800     
   2.38769343019481        1.74122902653921        1.98121252121885     
  0.200769115104822        3.04828462894799        1.52124573324619     
   5.64385096400644        3.37041572438623        7.52740180797494     
   5.90077870890631        1.82636521575263        2.30318820723725     
   4.16841969122629        4.10860103884051        2.23821174696866     
   2.29066637217933        6.94133501826684        7.96256022646619     
   1.59476025456176        5.46510507618029        2.20194636943675     
   7.91999924209971        8.02278012085669        1.61507780065807     
   6.02344698840533        7.94907922850955        7.62875851266883     
   6.48985617650868        5.57896034300610        1.63015504239915     
   4.21102401170886        7.28583628382849        1.76696558156754     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.746572983873     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.361089101075393       -1.20116596658339      -8.700367140280636E-002
 -0.854365040314862      -0.899792481670772       3.677559292137418E-002
 -0.616727637240393       0.546035727572706       0.177650214527539     
 -0.194550302963646       0.894515372389072        1.31150454311935     
 -8.641408365290161E-002  0.395989380365235        1.54195539973250     
  0.129895100465704      -1.768712159116572E-002  8.178641623585313E-002
 -4.869040609753243E-002  0.548963872867959        1.22694943241333     
 -0.819809990266321       0.933299043491325       0.578030444352784     
  -1.16094873441537      -0.427658581190598       -1.33903891978807     
  -1.22673864542995      -0.195670468009256        1.64573249427889     
  0.498358685929600        1.12869481427347       0.238864442544306     
  -1.69448445878455      -0.308574696277754      -0.281776448949373     
  -1.32164621889681       -1.50637059684974        1.52895818501383     
  0.376134596094521      -0.250697092312152       -1.99922113508417     
  0.438830031033531       1.990872536323179E-002  -1.65454515464056     
   1.30446621401470      -0.333460469587447       0.550632866265626     
  0.829910305608564      -0.225261252827176       0.975755581435383     
  0.267364175566549       0.250043929754851      -3.353733871437650E-002
  0.481941653576466       2.500712870331852E-002  0.180219470523026     
  0.628535360863811       7.119448030557671E-002 -0.162694766467297     
  0.702470105113098       0.692691511283043      -0.228706963875432     
  0.569318247289753      -0.406488019656765      -1.771761515293606E-002
  2.072849445186893E-003 -0.102182198055703       0.136619370122977     
 -0.543158076247112       7.230729205099835E-002 -0.788969882258561     
 -0.261230553016348      -0.491088734465523       5.830796039847974E-003
  0.180740147737590      -0.369309737490641       0.301779126473076     
  0.661684857427764      -0.846657647481671      -0.347403030140691     
 -0.673418470907697       0.127203156264937      -0.208597470719825     
  0.466380910813529       0.300005026113183       0.382802550580913     
  0.921280261911717      -0.813431401221358      -0.481388500114082     
  -1.28220782899294       0.604810426244136      -0.529690981292118     
  0.658323904702315      -0.457344185913765       0.480801154050145     
 -0.156640770742707       0.224337814734553      -0.562007246511402     
 -0.198760081898813      -0.886259087612449      -0.879545013630042     
 -0.395992610246023       0.818267205619655      -5.646199779694801E-002
  0.719217001395556       0.722486487249708       -1.32236052903418     
  0.877183145332963       0.170968145211843      -0.488598846904590     
  0.181987233512593       0.191775497198532       0.929873905893866     
  3.759172457871346E-002  0.767523543196301      -0.888606445849873     
  0.239769708834087       0.214408569895392       1.955788940568278E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -46.3946981777457       -11.2201158397793       -32.2731357079944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -29.0631073648965        18.1263605925934        11.5556823135133     
**************************************************
     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
--------------------------------------------------
  5.703713802697560E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13842320977781       0.273786882363332      -8.126210670899417E-002
  2.886808548299916E-002   7.79649082608623       6.169350137880002E-002
 -2.439371754855707E-002 -2.519062315916007E-002   8.17718565354769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.118316421908106        1.82302150589938        3.50594583445104     
   4.20145999380087        1.81920382553505        3.88963005869653     
  0.185126477633477        5.47255462745159        4.14323748287976     
   8.06330125840950        1.57935506303773        7.63234897916628     
   4.27268224468880        5.82780114530507        3.81207511458160     
   3.80838407687731        1.34336408073104        7.95877489506687     
  0.277086304189748        5.31589388526031        8.05978450651098     
   4.32965892210902        5.29073852017746        7.79828651182275     
   2.11732498338513        3.53643297613272        6.00427417214998     
   6.24474927349855        3.63346077430227        5.79258554727187     
   2.22535918114595        7.39574610769801        6.08532740627113     
   6.27127833898097        7.62560899287492        5.90141005556498     
   2.22632107861427        3.70065945021165        1.86047282239690     
   6.11942028415118        3.66720299378504        1.98378606493003     
   1.99622456841106        7.49256516115191        1.97800722683890     
   6.16954858913299        7.63750034878579        1.78804150503591     
   1.58087808786597        3.43974217385094        4.00137948492482     
   1.91067905597541        1.41317420726839        6.43745405049411     
  0.168860259263165        3.58163050235970        6.23252474404838     
   6.64062054234934        4.00311956169587        3.94948213419558     
   6.41293195124013        1.76886062403715        5.43871996570635     
   4.02409018966848        3.42961334801406        5.31962654339450     
   1.99630737208499        7.31107096430573        4.16010905451683     
   2.57038152025765        5.60422899523040        5.84650530449752     
  0.359447531555564        7.05410293764808        6.38879194880023     
   6.22515424798269        7.45071661767988        3.99619364650446     
   5.82543786893132        5.59416517128136        5.96860656441622     
   3.90152234673795       0.226002789949832        5.73235110364388     
   2.32990566599652        3.93396648749887        7.89843710004365     
   2.41448777485752        1.73072460829340        1.97329352492750     
   8.06530879445274        3.18981595272604        1.09078755075686     
   5.59355760825216        3.29688082953956        7.52047208297208     
   5.76480102747775        1.84398121861156        2.11422296029564     
   4.11011447998345        3.98696037934308        2.14028264391370     
   2.35659054042472        6.98145400409501       7.904353309749206E-002
   1.72872974269590        5.46327250884253        2.20112343050270     
  0.140284964931866        7.69496208092578        1.73944628178455     
   6.15363458538982        7.87627636905216        7.89317119595665     
   6.51445590114504        5.43898402020276        1.68701227370917     
   4.28854405084091        7.08146776022640        1.64823354122705     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.915513353066     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.484139692805710       -1.40398943393511       9.757808062727853E-002
 -0.443988402665301      -0.782270863379601      -0.367419583973487     
  0.293136710988690       0.508432869283835      -5.561630930784957E-002
 -0.641985352032573       0.979376929185333       0.306837194280319     
 -0.369906479224677      -0.663210148869742       0.663088139796585     
   1.21919822882733       0.400141949411135       0.372546443901601     
  3.705815891446144E-002 -0.245627153934952       0.836951381429151     
 -0.400687710566556       0.698958843274222       0.728534335156031     
 -0.285159352215910       1.089380770402426E-002  -1.17935165695774     
 -0.826402156816407       0.111169114750479       0.283522500833521     
 -0.928620128666653      -0.612119232954150      -0.436220271854572     
 -0.875218488323208      -1.597584659503298E-002 -0.165569211876337     
 -0.483228502188466       -1.08668541245936       0.191376611781498     
  0.338840218172783       0.384910571620727       -1.71123698656663     
   1.32520735608359       -1.06409807635776       8.824660466507041E-002
  0.518023908638726      -0.656784592085477      -9.077044681181488E-002
  0.481119102428969       0.128756826332343      -4.586698448911521E-002
 -0.232682490638735        1.10810419780198       0.381879056672856     
  0.577168341942594       0.992976687618820       0.654880614384674     
  5.319327881967889E-002 -0.317214035931515      -0.635279111205688     
  0.749697923557423       -1.00182474092270       1.071961141349118E-002
 -0.736430818810677       0.710189226546402       0.649074345802639     
 -0.289228065629483        1.26222232537415       -1.47009687578972     
  0.374911339350269      -0.864159767628127      -0.101917452262898     
  -1.32384095140488      -0.719508638198673      -0.595604586410879     
  0.114370674609900      -0.707139893546470      -4.086106615080687E-002
  0.532472203324580       0.963491542048172       0.206117720536043     
   2.00821299916162      -0.732541578453543       0.464297308837906     
  0.455997012311129      -0.898710840962518       0.632102060609753     
  0.126832174014193      -0.763373388299976      -0.488143044405390     
 -9.781823589622694E-002   1.05442276878094        1.83895295421824     
 -6.591896941418126E-003 -0.145450806809390       0.787307143634328     
  0.343740952626665      -0.601252489075016       7.823546980015407E-002
  0.837688258796187       0.307402048318937       0.265454907162567     
 -0.282714657485887        1.14845349799678       -1.51639426563564     
 -0.454396079783266       0.434953115642165      -0.162328110888184     
  -1.29133054115204       0.295234826397964       0.299076108495959     
 -0.388127898854334      -0.289317146247986       -1.17604971193422     
  0.398900483854875        1.18097432792353      -0.607405875206429     
  5.073890898497747E-002  0.865123769550344        1.04098306153483     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -29.7687644695241        4.58747411863230       -52.6519446297419     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -21.1832842461963        2.53823646101425        16.8851286582314     
**************************************************
     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
--------------------------------------------------
  5.703713802697560E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14063380782856       0.266590587515850      -7.878584493342874E-002
  2.879098484227721E-002   7.79215907001653       8.220711527805222E-002
 -2.440253960380407E-002 -2.519973341752390E-002   8.18014295529794     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.127590801185862        1.83442931541594        3.49686111401032     
   4.19534008206473        1.81179269282315        3.89578713969042     
  0.178966462502205        5.48008314374461        4.17551418075169     
   8.07414976039600        1.57510294724281        7.65844612920803     
   4.26216645429569        5.83201758922976        3.83834928876685     
   3.79740389749345        1.33200727504281        7.98430213539496     
  0.282421393393940        5.32548549115701        8.08668947959582     
   4.31788798832213        5.28949232606522        7.80878150646990     
   2.10353574183378        3.53024222753526        5.99042763038259     
   6.22161928424785        3.61931410454544        5.82347626206770     
   2.24003703957271        7.42043035897214        6.10653516618319     
   6.24625076590267        7.62061627428737        5.93326874925897     
   2.21122167242766        3.68824556294827        1.88828523760630     
   6.11336929561188        3.64806995891979        1.95314997946922     
   2.01399606309404        7.48595430255377        1.95707284025308     
   6.19796244639454        7.61678391504574        1.81830913566591     
   1.61957231268070        3.43784854256071        4.04140917292456     
   1.92131340457933        1.45650400316640        6.45995606519861     
  0.169745957440675        3.59179253846006        6.23818791512482     
   6.69975963656590        3.98084952146573        3.87918020845272     
   6.44884325571599        1.78577175954696        5.43418917791672     
   4.02643702295834        3.44986274387052        5.31986244669372     
   1.99705665032928        7.29369907786495        4.14916817171493     
   2.56848023587261        5.60217242198603        5.82318775989722     
  0.367325567966926        7.00813588930679        6.43558974123986     
   6.23142137492431        7.45113558852914        4.00779427625800     
   5.83166854679891        5.57277708094185        5.92903319965728     
   3.87872668358610       0.247328277620880        5.73936038608494     
   2.31990006657513        3.96417566614055        7.92153598631462     
   2.43935912191695        1.69008628668349        1.94928298666455     
   7.99553091335669        3.17967817277477        1.06327931726131     
   5.58481643274346        3.26052753338615        7.55137455761817     
   5.74822474851304        1.82751224478131        2.07027023454220     
   4.12517523146956        3.95680227327348        2.12565102767649     
   2.34967306229211        7.03634125099595       8.487556396331672E-002
   1.74639108908456        5.47278563959170        2.18088538574047     
  0.181296894523109        7.69342358481030        1.75116340222078     
   6.16659255556748        7.84893728773221        7.93350790463936     
   6.53642197675187        5.46715818004659        1.67398312335237     
   4.30522297131143        7.06494960014122        1.65262984377520     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.954175387196     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.666736203460526       -1.32292022344570       0.207761369918660     
 -0.235679765669168      -0.492409614977705      -0.537450859867876     
  0.274964337226240       0.463648622789245      -5.745844369025369E-002
 -0.742474769066752       0.764246995741103      -5.548112254179829E-002
 -0.368235759152617      -0.880000952402559       0.421824856822903     
   1.50901151224093       0.633172502694394       0.566038918136403     
 -0.115718516602225      -0.388027066213645       0.852073310580939     
 -0.290163669197798       0.517779407049151       0.725200954036529     
 -9.374008284484998E-002  0.238729679655294      -0.608939360900057     
 -0.412965476213353       0.199755678592620      -0.420702408652419     
  -1.83653279287056       -1.19521381485542      -0.581091443034926     
 -0.456090735753522       8.566158968951295E-003 -0.196265677547178     
 -2.660292751950624E-002 -0.827343823106765      -7.637699674779048E-002
  0.369422622021676       0.817884411820585       -1.78697922888187     
   1.37711805504918       -1.24012986438832       0.539375532493189     
  0.249971385841986      -0.727751073761730      -0.173748049584136     
  0.305951980230358      -3.769488082573877E-002 -0.548128395388742     
 -0.309880651100714       0.765126158720685       0.201986569126905     
  0.559520561517805       0.996770468295577       0.547325977976491     
 -0.104222375530319      -0.462938912051654       0.294564162120442     
  0.532738214413900       -1.16404188365265       9.048640141063749E-002
 -0.636210602393024       0.488334864898272       0.522080528912337     
 -0.191091013870927        1.47847505676588       -1.32291359765267     
  0.450861778778678      -0.549094673397754       0.171455547527028     
  -1.16675115680028      -0.255437978595338      -0.853502459314058     
  5.280179946395383E-002 -0.577570450855202       0.124409198365801     
  0.310982952164251       0.912269630790731       0.496681582358612     
   2.66640550472971      -0.663744134345596       0.275778239004182     
  0.452425633443497      -0.965306194913800       0.417538887892611     
 -0.158093577976483      -0.458484589462384      -0.313685219615992     
  0.196821120821927        1.02629796812240        2.06097178967536     
 -0.123500054669916       0.100688211002328       0.514963889241138     
  0.293038753822391      -0.726859687586201       0.287891227277015     
  0.700921418750656       0.440138950321004       0.386651597889166     
 -9.792807523847623E-002  0.985919000061663       -1.53385981426237     
 -0.512274975044759       0.357074022828831       1.302609239474470E-002
  -1.40693755242929       0.372193728818643       0.347927175777250     
 -0.414011610211680      -0.229521327909163       -1.49842033072982     
  0.256901825056204       0.744335149397789      -0.577629500898753     
 -0.186237240483074       0.820074734303177        1.05419536704486     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -28.5576056667253       -1.91331629796112       -53.8064212260443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -19.3354118553970       -1.02500217852762        18.8914014908433     
**************************************************
     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
--------------------------------------------------
  5.703713802697560E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14238384381808       0.258906665137964      -7.650841257018878E-002
  2.871476291840503E-002   7.78813590001937       0.102811971603995     
 -2.440490998411437E-002 -2.520218123455711E-002   8.18093754676895     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.135895019585166        1.84362640011542        3.48771592379902     
   4.18920235464090        1.80188234186553        3.90059369757010     
  0.173885458338266        5.48822306111572        4.20745535130373     
   8.08342942565922        1.57110619998920        7.68173782900773     
   4.25137551924431        5.83569106176259        3.86313095353791     
   3.78882423563386        1.32180577331621        8.00893092453232     
  0.288521515371849        5.33596990029979        8.11168052008615     
   4.30562859659814        5.28957995226063        7.81838064923319     
   2.09013392188436        3.52611549004252        5.97337563846138     
   6.19639105634094        3.60543335593911        5.84924473799108     
   2.24613865674376        7.43918699861919        6.12102996350317     
   6.21685888058570        7.61370322385066        5.96253859447320     
   2.19338528671051        3.67285615535653        1.91489755675020     
   6.10635816629389        3.63270653688143        1.91612693350345     
   2.03800419726016        7.47369871703859        1.93848614206444     
   6.22582102381347        7.59368706136364        1.84998092072621     
   1.66305085878756        3.43917607928842        4.07110249224769     
   1.92845216077418        1.51751031899080        6.47948892629826     
  0.174393540710917        3.61743979639507        6.24740825198582     
   6.75640669359290        3.95031290199035        3.81211283915796     
   6.49203649364086        1.79537901313407        5.42343631071257     
   4.02232055634636        3.47941124441664        5.32818069121235     
   1.99306128918680        7.29791754522113        4.11479433174305     
   2.57321875447090        5.59036214188658        5.79866459493453     
  0.357421206039843        6.95839070481852        6.47080076191983     
   6.23440026599877        7.44711234234421        4.00895686803819     
   5.84219951006805        5.55411657452687        5.89787860453134     
   3.89401712732937       0.259037115562208        5.74741022877739     
   2.31395536471608        3.97953946583473        7.94803113502233     
   2.45609938355181        1.64397171340164        1.91896020034350     
   7.93206560287406        3.18002231333189        1.06967054738863     
   5.57490754657834        3.22345622526579        7.58510828328002     
   5.73428372072466        1.79774188569898        2.02634518948403     
   4.15671997850186        3.93640142724865        2.11443964016174     
   2.31470583724510        7.08092180359946        8.25028528394080     
   1.75803844626977        5.47957594218703        2.16042364149910     
  0.200676049598797        7.69418045136629        1.77072440877512     
   6.17381114693296        7.81986702216376        7.95822499309640     
   6.56126123739299        5.50607280479926        1.65111264534687     
   4.31853879672988        7.06209947081665        1.66812812298506     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.173303098913     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.845315244309616       -1.31924520583096       0.319634239619212     
 -4.515900092378664E-002 -0.186805059676329      -0.631473739359039     
  0.190667070926925       0.413737880349449      -7.363777223392676E-002
 -0.865596517754367       0.623252549122642      -0.236958625255279     
 -0.337582702326104       -1.02728073359397       0.243267744197486     
   1.85425133343744       0.893009305213716       0.643025841341335     
 -0.273309438846531      -0.532626146333434       0.915400594478073     
 -0.176135951324054       0.321662605997621       0.718713244820600     
  0.194159565377093       0.458479012143214       5.647429346181258E-002
 -5.877628002959987E-002  0.155051520515117      -0.696194118751679     
  -2.17405380153612       -1.32348583695061      -0.689054010231352     
 -0.115749604288330       3.079286221059943E-002 -0.246613443838596     
  0.406966845534351      -0.577601707540837      -0.311465953695379     
  0.337528974353162       0.912676022075378       -1.79412821814453     
   1.11600489987986       -1.35347644709982       0.993924452049194     
  2.223532366752455E-003 -0.739127933532217      -0.314533535417332     
  0.101997507643539      -0.189755662948713       -1.06219771906550     
 -0.269671013358060       0.218453874318431      -0.109997341949836     
  0.494729618857123       0.950477388734467       0.400017805970490     
 -0.158795709492498      -0.395382666057961       0.830345274586222     
  0.303169491770444       -1.09641874593362       0.213585655050216     
 -0.461409319597238       0.117421686799838       0.327185888591473     
 -2.010709663216021E-002   1.52393185869970      -0.976017821029193     
  0.337577899631383      -0.164066111726423       0.368846562195094     
 -0.797063026627678       0.280229822507227       -1.15896464865106     
  4.979587315374901E-003 -0.490970180250188       0.308811728891837     
  0.119422092716753       0.753043607837432       0.695542178828598     
   2.48109771987914      -0.698629887805153       0.161543407255787     
  0.455558508253888      -0.939646179664873       0.256073233161811     
 -0.324300163080132      -8.257101221020131E-002 -0.105705552392146     
  0.470479580342660       0.856664901047684        1.94903331065413     
 -0.163954620738239       0.330285744092490       0.211938376337587     
  0.237052542638698      -0.768831292420452       0.436910253157961     
  0.452901052034735       0.487298815414634       0.479631118605928     
  2.437589647569862E-002  0.694982878178877       -1.37582299908427     
 -0.492637107301052       0.355636370654220       0.103175544675705     
  -1.29121598590902       0.412100828928524       0.304177821751044     
 -0.383072156079811      -0.117361009087809       -1.62807346485532     
  0.102106335737448       0.507711175403373      -0.501216088264376     
 -0.420438445104777       0.684053082461757       0.965671499099770     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.9807094084030       -10.8477940796774       -51.7347276189958     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.6805325525241       -5.25771116998550        21.3396931103121     
**************************************************
     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
--------------------------------------------------
  5.703713802697560E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14349939641512       0.248677145390232      -7.338788752007379E-002
  2.863956648720451E-002   7.78267069049802       0.121263541374601     
 -2.440293402391683E-002 -2.520014072274986E-002   8.18027517157536     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.143100492214382        1.85182540644262        3.47802827365133     
   4.18338516200635        1.78897937737970        3.90337416920980     
  0.169240039850252        5.49721146732050        4.23951395492579     
   8.09134200220204        1.56499185498330        7.70385948518971     
   4.23899954722605        5.83358342149412        3.88653025583351     
   3.78445135344175        1.31272645535025        8.03369234651493     
  0.296408983300553        5.34414972445304        8.13586472409435     
   4.29277520435538        5.28695689784691        7.82703699512771     
   2.08041578169585        3.52259264290322        5.95462971549769     
   6.16972049401446        3.59084460053583        5.87012628437496     
   2.24369283664525        7.44978048555762        6.12996988594438     
   6.18458992228070        7.60427684134053        5.98852194482327     
   2.17810070510639        3.65123774639742        1.93958700435561     
   6.10250338562893        3.61893251843210        1.87154935527302     
   2.06834551135646        7.45154684437218        1.92210843860497     
   6.25229375673325        7.56486612478552        1.87647196577194     
   1.71036913106758        3.43875688928818        4.08705041196917     
   1.93179591308159        1.58093459877185        6.49520833990304     
  0.176614029342429        3.65574994059984        6.25888758697235     
   6.80621671551425        3.90823793793460        3.75461419845791     
   6.54318820927927        1.79828305246789        5.41227124048460     
   4.01423980449560        3.50586077825716        5.34292189018211     
   1.98945043618535        7.32330397816928        4.06093847427493     
   2.58573945499943        5.57560277983994        5.77423530614816     
  0.333438637643292        6.90826782303310        6.48539481610044     
   6.23511229497683        7.43917312185698        4.00018014005942     
   5.85557861169664        5.53484171127538        5.87198797617657     
   3.94063516109731       0.262249065437523        5.75993618003048     
   2.31277791148987        3.97843716769879        7.97503660754094     
   2.46798266178222        1.59678679630515        1.88841069312018     
   7.87590722179796        3.18626619937844        1.10409788411113     
   5.56121203954133        3.18952513317650        7.61853456057030     
   5.72439091028645        1.74910803662571        1.98918493443307     
   4.20230101202528        3.92009873682580        2.10986277702016     
   2.30130816068457        7.15347085820687        8.21555634174669     
   1.76816618519585        5.48918761291933        2.13838962882622     
  0.199841533588330        7.70026152913380        1.78944859461421     
   6.17376931900884        7.78619793516641        7.96520705406563     
   6.58862902851904        5.55097935870042        1.61826126341209     
   4.32696735693027        7.06425618160731        1.69490227983150     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.474623504619     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.997126614612396       -1.47501064393628       0.431232917628745     
  0.121966153237198      -1.535673814760981E-002 -0.680796458473999     
  6.048076863778332E-002  0.375457566524855      -9.536519720752651E-002
 -0.977257230147187       0.512376024026782      -0.318328727298709     
 -0.252380119425513       -1.06439135087086       9.858165244846469E-002
   2.19727418007716        1.13173474345891       0.563800737089470     
 -0.403852999635873      -0.598821057962047       0.915915491621721     
 -7.570686283602197E-002  0.198159049595947       0.672512709185112     
  0.456361913641206       0.672202307972672       0.718841987559995     
  0.277674466822381       3.847951811308331E-002 -0.811276677623716     
  -1.90940767673411       -1.13804558300293      -0.814486524267305     
  0.181003490965478       5.627822553736928E-002 -0.335419009166541     
  0.749486986963671      -0.266418060695070      -0.518790830235274     
  0.255793683900775       0.713705428392808       -1.57787898843465     
  0.596132101259287       -1.30883796640929        1.37566451185061     
 -0.224716554796701      -0.627459386321813      -0.482422488726770     
 -0.103544251173639      -0.275649976612992       -1.47404442746920     
 -0.209407423282118      -0.276508094463830      -0.433489207491058     
  0.452838234439793       0.859365796723779       0.232522122580138     
 -0.220206305604359      -0.123910688282037        1.04463319548831     
  6.433834436825163E-002 -0.867637060067852       0.380237550682313     
 -0.220060248537334      -0.262194637315205       0.145036765088647     
  0.169582571579877        1.37936354165903      -0.499910192339534     
  8.534216696858175E-002  0.149901427061547       0.501018595874635     
 -0.394627677337631       0.762051858689494       -1.40994712887507     
 -1.811778705507859E-002 -0.475174905807882       0.411249653083028     
 -5.911137509394934E-002  0.504057756295741       0.805328307490281     
   1.68312320935369      -0.800100202216013       9.215433442312347E-002
  0.459070151235602      -0.857394169141501       0.117205820420333     
 -0.413245485030947       0.344507627342813       9.625024380412796E-002
  0.813214610828151       0.619631018161461        1.54954784458937     
 -0.123218792276676       0.531927007343529      -5.736317081284553E-003
  0.209765300384814      -0.798523029776119       0.484868152870663     
  0.108465950381046       0.483979322882634       0.539776358828120     
  5.507483567563136E-002  0.278835699289602       -1.03671560087599     
 -0.410854781234409       0.235007724400641       0.142385367608765     
 -0.942745394925606       0.397326946077765       0.177436744375024     
 -0.317149176179764       1.073547449017579E-002  -1.45116928945999     
 -3.368969982468364E-002  0.515722234929627      -0.341376923734105     
 -0.672770431526334       0.443621097786456       0.775511681243855     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5123629715529       -17.7603555783857       -48.4323894447748     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1562423176828       -9.50941891265079        23.0124647976731     
**************************************************
     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
--------------------------------------------------
  5.703713802697560E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14176425672326       0.218884694814995      -5.682972141475115E-002
  2.845138168621526E-002   7.76382961487668       0.160964814589285     
 -2.438000542429338E-002 -2.517646308068305E-002   8.17258911816529     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.150621360170445        1.85558794854276        3.46287307955535     
   4.16886672665569        1.75874642546067        3.91040151148974     
  0.163572332012109        5.51590093738114        4.30383905601853     
   8.09764690898516        1.54476780900158        7.75187406204194     
   4.20754536111796        5.81338457853888        3.94183100665108     
   3.78687648368163        1.29365156273674        8.08762318785655     
  0.310293739179444        5.35261065981865        8.18583493671422     
   4.26478768290835        5.27468737428650        7.85315220196216     
   2.07217202551767        3.51569272927818        5.92618152514521     
   6.11746332559413        3.55285882884498        5.90452495909529     
   2.21429395150037        7.44485723146330        6.12852013540627     
   6.11665119089627        7.56823600674621        6.03788106806957     
   2.15835147721355        3.60132014645139        1.98375056268926     
   6.09448844208068        3.59473468687970        1.77420117136813     
   2.13935418304398        7.37854876414799        1.90802457055725     
   6.29967104157681        7.48864014733081        1.93389463146382     
   1.81096546023669        3.41366573954956        4.05274789649835     
   1.92646350558978        1.68662564108123        6.49923996602672     
  0.166279901146949        3.76821978492870        6.29151904259681     
   6.87807386326755        3.81079761363976        3.67635104809697     
   6.65744206050819        1.77040503901404        5.42612102345365     
   4.00859604043453        3.52607668971827        5.38633130802891     
   1.98482000206874        7.42230182379615        3.92185801702787     
   2.62484220507629        5.54884212596560        5.74068455834813     
  0.267339033399899        6.81852946355648        6.44570911162582     
   6.23584759089697        7.40334194901417        3.98210129155546     
   5.88665381132388        5.50208132640376        5.84975363382137     
   4.08384946684477       0.224037625562480        5.79449644259821     
   2.32833980396463        3.93726608334918        8.02680035665760     
   2.47224058580232        1.53123056677739        1.82922370074051     
   7.80888902035482        3.19157758056019        1.25313795337480     
   5.51828692155510        3.13104084561026        7.69981354994100     
   5.71189882015879        1.61838693392543        1.95623942061024     
   4.31342621328624        3.90329482195898        2.13917226340972     
   2.27922677586712        7.29435642605458        8.11597968874879     
   1.76723082390116        5.51255415460707        2.09866694908580     
  0.141123187670746        7.72114318700016        1.83815958672120     
   6.14648241576584        7.68616206170981        7.96176378036405     
   6.63916817665669        5.62975537467332        1.52588840987082     
   4.30881850173816        7.06500275420702        1.79514930369967     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.598146901815     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07670620647246       -2.06429817065506       0.560114280845551     
  0.321203463551353       4.246972313316083E-004 -0.905758044228026     
 -0.262243969410468       0.218223375875774      -0.199492306362291     
  -1.02069217919155       0.413082566299208      -0.307390929654860     
  0.102264255800134       -1.05594110578279      -0.208963490974254     
   2.70723062339953        1.55394630750331       5.269666052882357E-002
 -0.508513328228278      -0.450775988627089       0.520803511780645     
  9.487114478882938E-002  0.152909398146072       0.526946711922093     
  0.668351325049751       0.985326422976185        1.36193519861789     
  0.868015041454138      -0.145202416533255      -0.837680909964808     
 -0.858873102114324      -0.417137060072221      -0.998191405380038     
  0.912921167462328       7.677738344389702E-002 -0.470960582900201     
   1.11901721242305       0.240231730977492      -0.879138944099066     
  0.293937928244619       0.179173141271019      -0.334013350454099     
 -0.335718412749841      -0.370687423291649        1.58926790402571     
 -0.731641462537305       0.113954253942285      -0.828523481176495     
 -0.319373727619625      -0.169035847725506       -1.30607531981577     
 -0.127135124154941      -0.865889754267193      -0.921479963498833     
  0.582826692557144       0.391209182500530      -0.190508990952376     
 -0.739627921824928       0.697394544762741        1.06476503901538     
 -0.440146805355487      -0.232929389300695       0.768357434321143     
  0.217989065052710      -0.767745931394890      -1.452352652824197E-002
  0.517884933514561       0.640712446175333       0.666665332952417     
 -0.584706888757310       0.390310797896759       0.599361428135887     
 -1.764029361543632E-002   1.27072985070063       -1.35214338738491     
 -4.149776717698613E-002 -0.580140680984614       0.713248316465982     
 -0.361631718353820      -0.154500657421663       0.802207128103651     
 -8.199775905545854E-002 -0.659533013743383      -0.236579588026935     
  0.382001707581773      -0.541774252692985      -1.398851691066967E-002
 -0.525546853499612       0.983709283854330       0.376623050723699     
   2.09253873390689      -8.137425358672639E-003 -0.176422367273630     
  0.250461207060633       0.910038480825228      -0.174460379241923     
  7.846210847618942E-002 -0.374239492514312       0.479040653056005     
  -1.20434704165452       0.520345392249478       0.580781555241017     
 -0.286276694961659      -0.891564006154791       0.329420539877918     
 -0.175443900847339      -0.446814773499795       0.220190303907898     
 -0.226668547638318       0.219468939717738      -0.288369293764583     
 -0.181817994038752       0.316500160985937      -0.933633433295258     
 -0.321446968095000      -1.525459939997735E-002  0.142872924345256     
 -0.790343668387715      -8.077384318851967E-002  0.230068516385908     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -37.2573204264128       -9.94484446126125       -44.4377126523523     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.0811855340405       -16.6106632939627        18.8560867610169     
**************************************************
     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
--------------------------------------------------
  5.657569215334679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13984652956469       0.202049702257624      -4.724806500785096E-002
  2.836143454203022E-002   7.75492941028089       0.180072977808048     
 -2.435996763651724E-002 -2.515577068889473E-002   8.16587211365882     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.152468667211121        1.84975984728538        3.45550296052244     
   4.16194414892239        1.74396834806326        3.91269504137635     
  0.160789574261084        5.52691514606319        4.33273167717651     
   8.09677579812793        1.53117284291695        7.77248379762491     
   4.19211912084904        5.79934877491739        3.96770309668121     
   3.79405132532444        1.28672628032285        8.11095911584806     
  0.315077423544966        5.35609789698551        8.20763468273924     
   4.25091879608110        5.26817250848237        7.86544174669321     
   2.07277219955672        3.51713767081502        5.91989989617641     
   6.09231012953379        3.53267270500835        5.91132935214479     
   2.19286237360551        7.43782347288997        6.11586714941325     
   6.08885942695612        7.54862204849455        6.05561043981869     
   2.15381795845934        3.58088547711471        2.00071987325424     
   6.09374224329572        3.58200262679816        1.72666584054806     
   2.17066767511927        7.33763758922924        1.91345783608679     
   6.31378767950194        7.45245415685542        1.95943382124469     
   1.85297054479945        3.39240410334416        4.00517224448611     
   1.91914358939004        1.71304011453783        6.47993690696905     
  0.160870579771431        3.82810793978711        6.29777528271957     
   6.88460595465747        3.77691217867717        3.65099932746817     
   6.70785267037408        1.74601668974233        5.45498961135396     
   4.01839670662201        3.51109188022027        5.40774325220944     
   1.99342488364152        7.48416517418111        3.86086236910466     
   2.63943716112380        5.54868114134160        5.74079648371707     
  0.242496208752536        6.79711693910802        6.39597241598967     
   6.23655857203356        7.37160106660925        3.97714927639913     
   5.89415998685979        5.49303111283858        5.85345508607036     
   4.15174535366825       0.191743217535307        5.80123689720421     
   2.33867340938699        3.90852812865636        8.04650923095211     
   2.46467739237091        1.51985778247809        1.81243690317616     
   7.81910319270609        3.18976076516271        1.33134652299214     
   5.49709885334421        3.11450160467950        7.74384159797465     
   5.70670037525670        1.55288855405879        1.95500792542964     
   4.34792847416549        3.89965602485865        2.17150357527228     
   2.26610910595180        7.34310294100541        8.07213186002669     
   1.76105945184102        5.51342303739618        2.08633649573396     
  9.097662033498745E-002   7.73569090938935        1.85839027265352     
   6.12289368765810        7.63899892884277        7.95297703052656     
   6.65387637433606        5.65793648703900        1.48224559935456     
   4.28801843158685        7.07198297982834        1.85391436856539     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.315721009800     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08435537774794       -2.19891945211328       0.697212857646225     
  0.332688941425096       1.923661220216517E-003  -1.08698578562901     
 -0.480829873514227       1.050802421266774E-002 -0.339831897738301     
 -0.930750585287217       0.436936457647727      -0.345398239888948     
  0.386729487255258       -1.09572440505563      -0.372500476860244     
   2.73131922583328        1.63695119215122      -0.186505779667937     
 -0.476242204844937      -0.310931848154230       0.113280506782193     
  0.167570424454043       0.167778953017394       0.479844165451138     
  0.649981687090850       0.934316766783037        1.27665917567716     
   1.14571693118243      -0.100007669455803      -0.804168517530247     
 -0.538139743235816      -2.429389582591159E-002 -0.992208841033774     
   1.45885772073348       3.179799146049692E-002 -0.442663655950575     
   1.17480650492621       0.336345400447311       -1.11182308201704     
  0.250215621296976       2.580041926197190E-002  0.272938056152720     
 -0.497128795823703       0.453710939832449        1.31708576357850     
  -1.01547012138757       0.569138464099105      -0.797477973307799     
 -0.291847721065078      -2.122827779557977E-002 -0.874940436380178     
 -0.104654552203009      -0.941536525538590       -1.00812259176331     
  0.611353204508679       0.110911066801789      -0.309704403744272     
 -0.965703807408889       0.928923520184164        1.10809722948118     
 -0.639442261433785       6.624867879341451E-002  0.839740291936524     
  0.292173654378160      -0.781965193346741      -2.615449332164937E-002
  0.577746019324762       0.164219477253894        1.30356764168146     
 -0.789144559609858       0.226276968311554       0.556263179555674     
 -8.336502325588285E-002   1.30162045606266      -0.994320015182932     
 -3.634249256353092E-002 -0.600277397410636       0.971755662754512     
 -0.479892756693526      -0.531377289819941       0.748348841567426     
 -0.747183623081386      -0.433683326405462      -0.382985812500086     
  0.328675464677561      -0.367738078486490       0.118395074462659     
 -0.559625074652375        1.14739802388450       0.341501441625968     
   2.41961241094936      -0.173096920569964      -0.989758898481587     
  0.469767452726590        1.04507205577494      -0.130419700139392     
  2.277834565437571E-002  7.776521816576273E-002  0.409993695213442     
  -1.54299903783519       0.506948174930489       0.487102117524717     
 -0.453798355507506       -1.37098277786231       0.987052183465413     
 -0.128788092597805      -0.836479681240049       0.317014896390183     
  1.135041665255701E-002  7.078681273124007E-002 -0.446161226941960     
 -0.143058334965519       0.454461503634957      -0.895426582444104     
 -0.446619096916741      -0.612757890908888       0.274956650899442     
 -0.589963235412434      -0.314203946629018      -3.903651155389481E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.2173366832868       0.307357454315960       -40.0240325877115     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.74009881298291       -18.7559472791856        15.0976877360469     
**************************************************
     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
--------------------------------------------------
  5.657569215334679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84766450896612      -0.113597260158067       6.363476402333881E-002
  2.769967831611822E-002   7.74652667591316       0.392225401656376     
 -2.480249600235063E-002 -2.561275578151496E-002   8.31421508726012     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.343316070135206        2.00697749518192        3.77926172190980     
   4.35432249178457        1.90616295756819        3.66604023269139     
  0.425440231979746        5.83603017116979        3.77369242868497     
  0.423513416562409        2.26790311881748        7.96012833909360     
   4.47546514521569        5.82071919656370        4.11514383178611     
   4.12139921635063        2.15153912757156        8.03272865996779     
  0.435744770455700        6.14181155889277        8.10593172386992     
   4.43209089658799        5.81320262202808        8.00863811405901     
   2.38841221134492        3.92895738482472        5.84155415055892     
   6.28098456630110        3.86789194370195        6.00333805819338     
   2.33673822141287       0.113620057854539        5.79335747859968     
   6.37292853825481       0.103442932336408        5.96872810406720     
   2.29212280116792        3.95390433678969        1.84015975440822     
   6.23740351812120        3.97307431288559        1.76259373566887     
   2.32260455708853       7.635672721624712E-002   1.62547120346618     
   6.25375270935122       4.804251809132130E-002   1.41009591659704     
   2.48373277554713        3.58118473932371        3.91061826538470     
   2.56832123653689        2.12310433223398        6.06567583609634     
  0.293245430204727        3.85596962223027        5.55721529929940     
   6.12179022598209        4.19460908947190        3.76192206494429     
   6.13217458360314        1.84563732149639        5.43664099534893     
   4.32021427945643        4.10001704271937        6.11318308504442     
   2.03969428016742       0.470894730209394        3.60275357195503     
   2.29413141703876        5.86747611525409        5.48666728448897     
  0.397756258335673       0.302088129130009        6.36323340025687     
   6.90631781138858        7.32004258942396        3.88668096611181     
   6.37155209751193        6.04589439218211        6.52941051874224     
   4.28760668252849        7.66070140126666        5.78877508572902     
   2.15393590857945        4.30550047866278        7.86794778259043     
   2.23274015040918        2.07867606201694        1.11185789532896     
  0.434045654670869        3.92313111586416        2.04619265711575     
   6.52023448781878        3.59624965091588        8.07967444490108     
   5.89487233563695        1.96112243436798        1.96375514558981     
   4.28661031476160        4.01372800233995        1.53904797130209     
   2.85888886303514        7.35344925577060        8.06076944562730     
   2.08442011650939        5.92782561051065        2.04364767794264     
  0.378291628626131       0.248586601063983        1.13559820679969     
   5.80773934346297       0.504559483687847        7.86293582148772     
   6.40998042283645        5.86677002878120        1.27238869702274     
   4.36329008334121        7.66603178744691        2.50031601356858     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.658251448855     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.510733786231759       0.362279064417655      -0.122442847093952     
 -0.525591400432045      -0.397793030509812        1.14600098314432     
   1.15887413685353       -1.12605658002256       0.695416094346049     
 -0.214919229986775      -0.435284070714134      -0.579050921733543     
 -0.900476089376967       0.902995176401870       1.536831133374694E-003
  0.932682906482091      -0.303273041077366      -0.600818315987885     
  0.902508721694797       -1.18234238579355       0.296147325533916     
 -0.209416047273532      -4.789705561740437E-002  9.755832282465664E-002
 -0.885958056048465        1.81146094552359      -7.840304289585733E-004
  0.138397878934193      -0.149141708097712      -0.387879534090789     
   1.04760544811886      -0.523674205808460      -0.744299084924461     
  -1.81430886033312       0.509424394392220      -0.737888342028024     
   1.05897097949296       0.774573253111209      -0.528401046947006     
  0.343395913086746      -0.732480185523656       2.372235701042151E-002
  5.644836831860065E-002 -0.148737097879499      -0.238567516687317     
 -0.216953138787000      -2.141340778316486E-002   1.50807837720353     
  0.536738684815965       0.128075847691876      -0.690770940030475     
 -0.417301241414718       -1.31395536676273       0.903666340401314     
   1.08927501046793      -0.344794158870541       0.375509927935539     
 -0.298664791911904       0.127753393057957       0.254743669744439     
  0.361469673184438        1.00617450251711      -0.569439293449879     
  0.383436889672043       6.413673007819232E-002  0.259094548570250     
  0.129351819676490       0.174867087239701      -0.203811054880145     
 -0.314395784824516      -0.246595340106663       0.111813301986800     
  0.951741039107797       0.630219285286373      -0.845772762693272     
  -1.77071816609818        1.59752371097390       0.646716514484662     
  0.263661384192112       -1.66310856907220      -8.205281719169145E-002
  0.428897295683072      -4.659157223309518E-002 -0.518699015824345     
 -0.157511795862228      -0.464459515050021      -0.365968661447077     
   1.19202800925987      -0.746060818361287        1.13014085043941     
  -1.30186211946049      -0.727587510185357      -0.294646310267097     
 -0.658937137363528       0.317459027406730      -0.260613523827352     
   1.40801754379445       2.217546179204017E-003 -0.159179178505173     
 -0.693039350967142       0.174195381763597      -1.096736983322855E-002
  -1.29242800918144        1.26672181844641       0.869624153589575     
  0.606079332123281       0.289083995536581       0.244148976349602     
 -0.130364140553607       0.299762520546184      -0.504377953799621     
  2.653726907548451E-002 -0.190955522077505      -0.249251252295226     
 -0.315227328012300       0.526256508505483       0.680898209117859     
 -0.450917658375781      -0.155036743598153      -0.491301256688069     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.26941472750475        16.5635147174448       -31.9642944334680     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.21139718454750       -33.4420143226768       -7.70515057522935     
**************************************************
     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
--------------------------------------------------
  5.657569215334679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84753357393207      -0.106529362877770       5.351874441373941E-002
  2.771211996631357E-002   7.74832777616005       0.390297068335069     
 -2.484694819914783E-002 -2.565866016389981E-002   8.32911621355145     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.329794609560241        2.01145733716229        3.78507705332797     
   4.34935734158307        1.91995096564951        3.66223438731944     
  0.431316156994843        5.81423443005922        3.78033362906124     
  0.416806809531533        2.25989737003848        7.96480625134142     
   4.45719423566352        5.82520522355006        4.11513982008382     
   4.11547459940238        2.15755218843032        8.04684312863810     
  0.449848925514712        6.14727138518801        8.12334518727688     
   4.43537072221542        5.81257676030467        8.01839943076071     
   2.40698293410113        3.96345501236426        5.79941202732538     
   6.29862522042780        3.86688168201009        6.02143132125552     
   2.33507607533754       0.110680396691426        5.79963619256009     
   6.32809958441428       0.122104070648740        5.93736939923210     
   2.29005262876106        3.94800802919816        1.84935645593750     
   6.23727824468928        3.98438486443323        1.76248691777954     
   2.31138640984182       9.169073089039000E-002   1.62430981985031     
   6.24547233162108       7.661983888715942E-002   1.39841337436153     
   2.50645572160836        3.60977432580974        3.92506274503932     
   2.60831030144636        2.09062617399184        6.12743250504821     
  0.311245780272174        3.86488611771427        5.60746548078535     
   6.13167693002638        4.19487858513218        3.74689359843529     
   6.09547593377139        1.91179416027526        5.42976771107783     
   4.34999343724026        4.11366742056903        6.06282645136253     
   2.01558243299019       0.457540794207040        3.61216678245885     
   2.19782074084330        5.86140139214148        5.45698940699169     
  0.396990762080116       0.303727737015981        6.33563595801066     
   6.91110693828016        7.29912313850147        3.88476584924882     
   6.44187226028706        6.04380594327105        6.61161960063251     
   4.31172670063983        7.66656097645244        5.80357866207599     
   2.22058373548274        4.28264777125315        7.91804940543308     
   2.21969184861193        2.09359978570042        1.14112149544021     
  0.373553367716113        3.92320612811763        2.10001908650764     
   6.51148114087485        3.58830501332770        8.12206838428932     
   5.89885010057672        1.98742591928503        1.96205620679950     
   4.23610502055280        3.95964146658579        1.54188455250360     
   2.88752339556735        7.36784675420567        8.05916800746878     
   2.15392914984405        5.90636660943722        2.05501399541143     
  0.390111506486996       0.273217747082358        1.15464107552868     
   5.82052158153255       0.483219413763620        7.93798855831516     
   6.35775079284197        5.91363700357183        1.27657228948386     
   4.36266569285591        7.64247061533299        2.55197622076782     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.884848593152     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.249055569239971       3.711971537157664E-002 -0.134884692965501     
 -0.682880590995282      -0.473720724513576        1.08757661871828     
   1.22063976174122      -0.978391798282212       0.442169117621687     
  0.281277736069700      -0.443021566748087      -0.490538821646652     
 -0.812927627995831       0.888415783746774      -0.363483246200867     
  0.555794163283550      -0.135526156617491      -0.528763161484317     
  0.917157532214994      -0.998666990145587       0.307142108229249     
 -0.349572993951420      -0.144869773007665       0.220203867133582     
 -0.866516040467856       0.456454701859653        1.10651916910833     
  4.559121759929314E-002  7.604822595920903E-002 -0.482909111300597     
  0.977250752254417      -0.261669161204358      -0.825194509351332     
  -1.12218315701698       1.960014005177477E-002 -0.559063320403297     
  0.488477079134746       0.901752615476765      -0.766367814281122     
  7.414831982332873E-002 -0.577097612040120       0.134015943420463     
  0.431129344373189      -0.144192828871465      -0.149002852047932     
 -0.249363829014068      -0.209916822386711        1.43638223171704     
  0.334923552157221      -5.057932209088264E-002 -0.874447974790822     
 -0.586814126507703      -0.372386098912839       0.432896030602302     
  0.876539290281818      -0.550130015763990       0.264710275076626     
 -0.462354786658086       0.220967647404070       4.956170485322289E-002
  0.462783080097723       0.460684637664178      -0.292469161227988     
  0.202037954026477       0.279306202723649       0.410021393208052     
 -0.149964541672293       0.552117550078535       0.995252483508619     
  0.355964893919017       9.958447445324636E-002  0.488626643974220     
  0.464679776939426       0.720218302342952      -0.553165387282103     
  -2.10277815781884        1.98526316238895      -3.237942703840330E-002
 -0.116842221587632       -1.38899885061880      -0.430270745002563     
  0.621423439792653      -0.318721443094198      -0.548993905853097     
 -0.419473833054388      -0.156410024505532      -0.657511308533559     
   1.06254608586259      -0.275873864723068       0.827849823942208     
 -0.198504058042850      -0.663884915080522      -0.550241781839647     
 -0.687854302734634       0.426803189190951      -0.187383377755117     
   1.39459511249118      -0.766667067965559      -0.213181122254462     
 -5.136629025048631E-002  0.312566532652554       9.789105849561430E-002
  -1.32438484838971        1.13927199493261       0.276653185405672     
  0.120058710923374      -0.500506602167818       0.170279346002008     
 -4.784028196222111E-002 -3.103513686219802E-002 -0.546232783514604     
  7.920994820636831E-002  4.854524814767690E-002  0.283599756248196     
  2.694735611214833E-002  0.551571540505254       0.619093614409274     
 -0.516652794044749       0.274714987866941      -0.483677707506579     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.86673425290431        8.41185716276849       -32.8599088704087     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.07749573351990       -28.6369581521151       -13.3308562319184     
**************************************************
     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
--------------------------------------------------
  5.657569215334679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84854911424212      -0.103039454769563       4.341524646252282E-002
  2.773664434479356E-002   7.75090305986866       0.385273515894247     
 -2.488641108645599E-002 -2.569941224364350E-002   8.34234483913071     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.313200023311450        2.01474718582822        3.78974920628094     
   4.34532541373959        1.93082925556650        3.65911454337209     
  0.439698962147965        5.79264874465769        3.78478138973906     
  0.412730079920282        2.25074692802700        7.96656788704422     
   4.43842021947117        5.82999780228238        4.11257882989449     
   4.11207884745315        2.16109436803974        8.05751348211575     
  0.465275372269634        6.15170897487082        8.13658290980736     
   4.43987017533181        5.81100841471469        8.02485693003123     
   2.42155917415578        4.00022520114985        5.76025973615710     
   6.31662267595089        3.86690798321427        6.03450818459638     
   2.33766748876576       0.106915897276349        5.79783914407951     
   6.27766958727722       0.138069544345737        5.90347598963430     
   2.29103806160923        3.94484582235206        1.85333900904648     
   6.24023134176086        3.98969506398224        1.76222182799265     
   2.30207403913998       0.106335492839337        1.62138837395047     
   6.23731952913448       0.103268627421060        1.39587198088093     
   2.53545371869949        3.63235637953428        3.92578997946745     
   2.63705083783826        2.05263578040621        6.19718874250016     
  0.345996946183675        3.86506676316338        5.65602998495562     
   6.13733277651231        4.19650363008062        3.72988092870747     
   6.06134430060614        1.98229292108034        5.41779052490687     
   4.38711128001947        4.13509578034970        6.01584353081734     
   1.99075140618349       0.447001526918436        3.63245694118458     
   2.10439221559531        5.85538331213675        5.42513202439420     
  0.399586176943279       0.315538124721090        6.30646672398053     
   6.89070127466387        7.29820912702349        3.87976429139267     
   6.51194305092906        6.01389541021451        6.68390028911808     
   4.34814036254966        7.66130059917920        5.80793255213884     
   2.27897460242119        4.26100758231605        7.94940567305011     
   2.22549439871083        2.09606780637966        1.18190061040911     
  0.307106514981141        3.91355348681480        2.14808654166710     
   6.48948851232529        3.58506188327679        8.15934061677582     
   5.92222175712081        2.00208742326171        1.95701771695782     
   4.18469552756026        3.91137764466125        1.54227135811896     
   2.89648734368237        7.39872659527266        8.05991759814914     
   2.22764689845084        5.88297861900208        2.06846058420157     
  0.396123576222820       0.299738209604311        1.15937797612475     
   5.83180747033520       0.462277540968638        8.00701634895678     
   6.30845006108357        5.95986571685499        1.28770372300997     
   4.36054408842314        7.62018751210840        2.59247535323475     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.763478736349     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.267900267634641      -0.212826934827250      -9.919160774620729E-002
 -0.577794597836221      -0.466492533054913       0.862789529070951     
  0.559262902667357      -0.372913205479454       0.156304491293120     
  0.499999367208826      -0.431765284434372      -0.428515949351537     
 -0.517286951832241       0.802815215211993      -0.688986896356314     
  0.488244720165148      -0.125759818426758      -0.425677901537646     
  0.725081781147321      -0.727875425404287       0.262851943080916     
 -0.285129987977046      -0.112953221603920       0.337046016768043     
 -0.819956103409486      -0.606983984865374        2.05922919321058     
  9.154607684254412E-002  0.379848796867447      -0.481910364084941     
  0.699687815505066       1.733470499777252E-003 -0.786856153890657     
 -0.263343810587990      -0.462928130014072      -0.192412750517125     
  0.147907117161974       0.834052420324516      -0.885011703059831     
 -0.298808735183676      -0.424306227653500       0.202626864190546     
  0.605917161699398      -0.392912801378528       0.108870192744412     
 -6.371908741542680E-002 -0.599303557600319        2.14655919854315     
  0.121539484455918      -0.202601785458156       -1.06167092346377     
 -0.699352985811722       0.251374351289259      -0.162125330343062     
  0.415434706240707      -0.748923585678978       0.140862546566026     
 -0.603967346573840       0.291292482272912      -0.205120480808991     
  0.566879500958813      -0.105999006431382      -6.553033682621796E-002
 -6.549645599154941E-002  0.425068888011007       0.581887777010400     
 -9.738396586204470E-003  0.611332883078181       0.969966162128536     
   1.08860935020273       0.512426730488226       0.959321407223759     
 -1.491127432274311E-002  0.756367475638833      -0.305055353421032     
  -1.78769189700315        1.81692768482745      -9.802248852988608E-002
 -0.602434522549986      -0.910736311308935      -0.848230210362099     
  0.557816255303778      -0.464844458864145      -0.510756935219040     
 -0.648315583754082       9.249108795335036E-002 -0.738255079191826     
  0.767207764870873      -0.235244798991204       0.647557399369265     
  0.932685872115798      -0.520443649741644      -0.813072318660482     
 -0.560545707843472       0.401545920139651      -6.646418646387149E-002
   1.15012949634527      -0.812978518095839       1.515322144111071E-002
  0.672457342232093       0.437432477834220       0.209581297417570     
  -1.26686258779697       0.812735314136811       0.259008122150169     
 -0.265105662078304      -0.300927649102350       0.203158504859276     
 -0.180670447992217      -0.252475634482896      -0.579198030744048     
 -0.118631243159385       0.409500026346859      -0.526344818920199     
  0.322883704450667      -0.103541248910270       0.500811849554521     
 -0.478619691056141       0.760303130190138      -0.684645076114941     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -4.52079230710486       -2.54829103888816       -30.9528786016443     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.27861665155898       -27.1521505474188       -9.46590023853528     
**************************************************
     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
--------------------------------------------------
  5.657569215334679E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05297590653791       6.378961253572482E-002 -0.240637526620047     
  2.916277211394647E-002   8.04016513284038       0.268075064461829     
 -2.350989058003156E-002 -2.427792290779955E-002   7.88091194301406     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.263868196734251        1.97597350398916        3.78996113431164     
   4.36513543503160        2.18961841198390        3.57753725925614     
  0.358923383536212        5.88671723119409        4.06065447909830     
  0.463284783080848        2.17622231208154        7.68201578096557     
   4.43378693251372        6.14941850555550        3.88703552602855     
   4.48187534548647        2.03230525089739        7.28093097627082     
  0.357448978181175        6.03762263587829        7.91227359708077     
   4.39985396757923        6.00337166245377        7.72403493104183     
   2.50710272589434        4.09835083169184        5.78549769536588     
   6.31544028157843        4.12014629294502        5.62839443485119     
   2.48619971458320       0.178145205786700        5.48340635386128     
   6.48142432447246       4.169417443598206E-002   5.40881818792623     
   2.49026726072615        4.00926813122222        1.80730105965208     
   6.34673453955116        4.03396143388821        1.74496214672754     
   2.34427097097731       0.123780285982433        1.59280927180053     
   6.50764052998056       0.239842869843428        1.38823272374135     
   2.10154791805120        3.69895082155588        3.69689493796215     
   2.32801674394878        2.03335134150058        5.88543503361855     
  0.483882324009540        4.32472438117679        6.26014833633927     
   6.84723672682226        4.24772206791072        3.77739315718588     
   6.59205546037771        2.08517354178751        5.25348506096959     
   4.46139354244559        3.94602460984664        5.11481341308745     
   2.51286817051805       0.676385791437215        3.53354333724378     
   2.79148974338221        6.05039856731256        5.55384966314645     
  0.401992192199611        7.82692847845224        5.56239748351579     
   6.24399394255930        7.77880466347493        3.75501377287960     
   6.23608506729982        6.16159015511758        6.06787867494291     
   4.42546205444633       0.112030049280390        5.58328648866535     
   3.05488373442338        4.20669242983779        7.82771599798475     
   2.64070691330959        2.07684571683225        1.08225480960951     
  0.434209147704014        3.87748530503563        1.51814623232856     
   5.98654280446355        3.79248951460342        7.53022095287867     
   6.18167632585430        2.06288998512812        1.63515760877324     
   4.39842959974812        4.15118354424354        2.55974196572423     
   2.31020108428980        7.78483850011400        7.95987886193030     
   2.06606858422994        6.23528606848703        2.25845152981051     
  0.382730326868130       0.611730133083606        1.92461942124874     
   6.68856882938083       7.972177017919910E-002   7.28031869066198     
   6.59165333453493        5.98090383290068        1.45922916616157     
   4.46075197796315        7.47356182151450        1.74700926671708     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.034204802818     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.939693340151125       0.347151802969133      -0.112319994328250     
  1.489142428898065E-002  -1.44058143816927       1.462501863485597E-002
  0.629189207151152       0.644298515610389      -0.847235942369385     
  8.537530162368628E-002 -0.301448474579668       0.340679172604516     
  0.181349007232877       0.582383160301006       -1.08567374872846     
 -0.523977878424072      -0.416531051447819        1.01010066412763     
 -0.386360855005116       0.302119755602463       0.587935867088467     
  0.987065791792128        1.64762702065598       0.351103801580023     
 -0.230194953108744      -0.228715224874532      -0.691710642769866     
   1.17240611570121      -8.270655206811214E-002  0.262202366059734     
 -0.818532443670741       -1.85646305471681       0.272862458014541     
 -0.559200762120573      -0.525319270107330      -0.315536207221948     
 -0.531722130536309       0.213952556850313       0.907532680678655     
  0.610916815986246       0.794200978936041      -0.733262062107412     
  0.960598075083203      -0.190857741438991        1.31379793618430     
 -0.806248779460678       -2.40998086125073        1.04303750474662     
 -0.682939402325690       0.149496884848908       7.750000517986048E-002
 -0.190453948632526        1.14402564484673       0.603239035418636     
  4.234200263961854E-002 -0.170105759689218      -5.284949870919985E-002
  2.831108068054165E-002  0.130824866201916       0.333265837653412     
 -0.134835082802013       -1.29424312430741       0.471056205334799     
 -0.474748092144906      -0.358375636497449        1.72432930846641     
  0.127526632886439      -0.576032550151165      -0.573344626126297     
  -1.06073161586952       0.313982979009026       0.289687729331929     
  0.444082847921060       0.174908259715724       0.359074104436267     
  0.637536364508736       0.319840322718466       0.962302838553024     
  0.366154656565186      -0.316796511081496      -0.933157116507860     
  0.477265212433396       0.933098291557676       0.357228118576243     
 -0.739060900640439       0.118418334048246      -0.495737755537644     
  0.346001292703042       -1.44825679142116       0.549120079017182     
  3.521261406746304E-002 -0.154323650110196      -0.456079803901746     
  0.184409471167198       0.200756038335964       -1.08059173312221     
 -0.757223690290579        1.49707251131856       0.736432816677783     
  0.160803089768629        1.00366403767421       -2.49559854757622     
 -0.786768935253712      -0.476878197386117       -1.40457869452548     
 -0.454202098500388       0.236597476569319       4.809950193427508E-002
 -4.186968273439614E-003 -0.742579741253450       -1.18849042613348     
  0.470671301585271        1.21844222966081       9.810604184792573E-002
  0.643045815854353      -0.519222993381303      -2.530566796720852E-002
 -0.419105556565555        1.53544312406486      -0.261447876977561     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.0290299335146       -26.9300814297559       -18.0477156467457     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.47158613045477       -10.0037703618483        20.1803263941274     
**************************************************
     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
--------------------------------------------------
  5.705312097675798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05475740605771       4.477129709803248E-002 -0.228875166334908     
  2.922753350335860E-002   8.04848362082126       0.256712779961887     
 -2.352023098369614E-002 -2.428860111671365E-002   7.88437822076991     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.266739253438287        1.98039854905103        3.80229088950632     
   4.37995251384936        2.17634998662439        3.57719987677776     
  0.371478335511068        5.90035138077100        4.06536383040204     
  0.469912807274433        2.16650274634464        7.65934488081830     
   4.40241102014336        6.14837333640200        3.86938368012131     
   4.48938630132025        2.01432901512272        7.28267626113092     
  0.369584605487365        6.05401627667477        7.92082967326033     
   4.41315136157879        5.99038917306527        7.71806250549779     
   2.49113507319548        4.10830446688481        5.78037147283436     
   6.31007506146067        4.09978171415186        5.66382626459399     
   2.46742867373742       0.118497926968721        5.50239035784884     
   6.47810884339594       2.651277014135672E-002   5.44053621281259     
   2.48594088067620        3.99804832104440        1.80470403592673     
   6.32981593325664        4.01494957599365        1.75534096773524     
   2.32575790755259       0.142375393976029        1.60705751710941     
   6.49407572439344       0.250107643715193        1.41394991439979     
   2.07593326879717        3.66594018145439        3.70751575969539     
   2.33915150595277        2.02104824039549        5.85229344052804     
  0.478950448544853        4.30821107982665        6.26961010717591     
   6.81777569219052        4.27120836434705        3.76865170666829     
   6.57984738448984        1.99342729881638        5.30074367913230     
   4.46395425605391        3.94424575262238        5.05768493000692     
   2.49971761675893       0.682696784472155        3.51417413384482     
   2.81276180441018        6.04513676065898        5.61165121024233     
  0.410200343561096        7.83744166550726        5.53737208823533     
   6.26393623461496        7.80785491132545        3.79098738082962     
   6.25021028847561        6.16265594211502        6.03583114144146     
   4.46914502614551       7.471542225490960E-002   5.57071367493916     
   3.07845089015809        4.22304910299106        7.84195819678959     
   2.66486204893011        2.04218640054184        1.07965234503819     
  0.441526066514121        3.87614397925361        1.55491270224978     
   6.04361439918714        3.76448316136856        7.51355903315376     
   6.18459114915440        2.01825602158629        1.63781229139221     
   4.40534883908201        4.20262153654956        2.58973356296889     
   2.31667526796353        7.81312837782990        7.88887222757031     
   2.01550555277931        6.24121708026423        2.21020117927609     
  0.312676068260568       0.627856669045786        1.86270338563299     
   6.72729392041685       0.114369530506950        7.30686410180474     
   6.59297416768861        6.01177940049193        1.45367529829811     
   4.47146240496945        7.52023388957463        1.71441899043128     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.107748351744     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.835971341226103       0.229936556221133      -0.323603503936759     
 -0.174048883015051       -1.37094061123828      -1.984530729989397E-002
  0.133125286701386       0.392408086223654      -0.995958005207857     
  2.839807310238508E-002 -0.323007300792116       0.501317475735993     
  0.682817565087166       0.896349654660585      -0.911034590286742     
 -0.651693141415531      -0.637644037236335       0.878517050868192     
 -0.439422491344441       0.315891472969950       0.728275794083422     
   1.11936776907635        2.01442871272428       0.447621156442591     
 -6.885515303408746E-003 -0.702836377613289      -0.609133731835397     
   1.23053966435029       0.191552232551863      -0.753475480610818     
 -0.407067103821935       -1.04175068734233       0.397673917342722     
 -0.509679636952933      -0.683422321327198      -0.562745738106351     
 -0.598777212595502       0.171483356531757        1.09590624127471     
  0.833079786925204        1.08020857949709      -0.607891027228079     
   1.00392870108640      -0.346140333143253       0.224524849330214     
 -0.917491773934231       -3.27726322105611       0.780932838265473     
 -0.460447159911211       0.433728293284975      -3.909210914488032E-002
 -0.138752914413320       0.953584140313454       0.703356265737358     
 -3.580228203627215E-002 -0.132398162424764      -0.121164473591148     
  0.301899153938120      -0.204457132686501       0.833276340020793     
 -3.736954168898463E-002 -0.475993445466121       0.173862435619687     
 -0.247980314099044      -0.317795987806672        2.37507345139286     
  5.350108633471420E-002 -0.789392632027191      -0.395103904878614     
  -1.14400850690292       0.354039618161563      -9.012463081012288E-002
  0.322190966325441       0.117557374265862       0.453349981894709     
  0.419167078833514       0.188202892197409       0.425888056992765     
  0.388630840507088      -0.325775565889288      -0.536185777292372     
  4.198152279231712E-002   1.05507817136013       0.493488811411776     
 -0.848560497882141      -0.290866554326813      -0.550732737441493     
  0.264193334334596      -0.995489337102969       0.565101479090361     
  0.101686764513305      -0.246954590160275      -0.703331321051907     
 -0.163278187294245       0.115586011063703      -0.661344261189843     
  -1.11784114694418        1.91888699296994       0.738264804341576     
 -0.193998956360607       0.329722039488257       -2.84800153973938     
 -0.789117627533875      -0.469862016328008      -0.549602822660083     
 -0.270682560941827       0.380014811179354       0.212410132338853     
  0.487597830492673      -0.555791780505109      -0.602228416360811     
  0.343915211160886       0.964855713481390       7.011560769583723E-002
  0.725440678358251      -0.282121279205454      -0.110186453190717     
 -0.173562772713376        1.39835154780533      -0.105603708122857     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -54.4508531654939       -31.1741226150693       -23.7703925495221     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.22489411113895       -10.2594060956918        17.7954502960616     
**************************************************
     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
--------------------------------------------------
  5.705312097675798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05385333235119       2.789296451767193E-002 -0.217066150914454     
  2.928637078083198E-002   8.05597404412219       0.246305705304684     
 -2.352610110469133E-002 -2.429466300561223E-002   7.88634598435923     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.271444971972056        1.98516976995370        3.81461751352405     
   4.39194739284478        2.16139915516915        3.57567049238879     
  0.384183477461366        5.91440081765991        4.06852971324534     
  0.475873795145617        2.15604064016558        7.63705600241476     
   4.37136318535083        6.14985897299712        3.84991560717748     
   4.49531662373215        1.99704376599325        7.28465194788837     
  0.380524040195021        6.07043478529414        7.92986877540039     
   4.42768420144095        5.98138038713915        7.71234759970172     
   2.47562269312171        4.11309101433199        5.77050280525201     
   6.30637668279687        4.07863267311549        5.69606773362801     
   2.44456369792258       5.820293560931351E-002   5.52038321527861     
   6.47183971677647       9.790698822894550E-003   5.47094764984930     
   2.47960358548991        3.98467516498503        1.80664236302308     
   6.31453596078614        4.00077139321104        1.76232394709720     
   2.31017571635886       0.158007942785523        1.62192588294874     
   6.47544975730336       0.246546416228919        1.44287133418823     
   2.04285986945818        3.64092345803023        3.72216761113268     
   2.34895998682424        2.02331838224813        5.82154109194695     
  0.468322329849020        4.29329155308610        6.27694528530598     
   6.78758569342829        4.29186050375304        3.76245896463120     
   6.56021424070622        1.90355562988846        5.35107272993206     
   4.45978807665807        3.93828445896095        5.03396331338867     
   2.49201318297181       0.677221475717941        3.49102011461663     
   2.81301934555734        6.04568711095777        5.66448929118352     
  0.419842188028410        7.84599438072052        5.51952630230742     
   6.28665712784493        7.84152209548218        3.82701273082713     
   6.26776830427415        6.15605721100766        5.99667803637203     
   4.51096913519062       5.637175522425247E-002   5.56082928179461     
   3.08628236071260        4.23873008390262        7.84974113287880     
   2.69359563398999        2.00178867560077        1.08589898635350     
  0.449559353043635        3.86972664171639        1.58497195179310     
   6.09450852315933        3.74487060433696        7.49908922168711     
   6.16753969063323        1.99873628622420        1.65148384159636     
   4.40633227241293        4.25978384809307        2.57856977019742     
   2.31319539344126        7.83082865468819        7.80868192223800     
   1.95864260650602        6.24617674835494        2.16062988115196     
  0.250460696713497       0.633685667093279        1.79635100247059     
   6.76804608973309       0.166491839499130        7.33133327758531     
   6.60464765798570        6.04333567495774        1.44939376592257     
   4.47743600589199        7.58532501423976        1.68359589361453     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.084029601487     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.659071657687611       7.830600779504768E-002 -0.512942947908558     
 -0.301886270976646       -1.16648898573744      -3.113562421044047E-002
 -0.354242004385083       0.153162265840502       -1.08983338801203     
 -3.471609900342457E-002 -0.368838866762179       0.608228524416934     
   1.08475028213657        1.06646749634294      -0.665442745529076     
 -0.716527897790799      -0.813746687515322       0.810055840620601     
 -0.440801184945106       0.313296293339942       0.781648316198060     
   1.12872168382043        2.18886426305202       0.532494411521367     
  0.125075843366142       -1.01835678870882      -0.458300921011873     
   1.32622535168234       0.539823301040885       -1.71509468655334     
 -9.804360921614301E-002 -0.157150816635623       0.467758489494161     
 -0.333359470120922      -0.911391172324430      -0.694563612202004     
 -0.676730627222704       0.198441995937137        1.09430605700557     
   1.03113557207787        1.25052994365824      -0.516569402595981     
  0.987244587766877      -0.520875964030564      -0.611470069224326     
  -1.10342886973949       -3.59610131363468       0.463501086233909     
 -0.173633233197041       0.686899542003659      -0.173495499771764     
 -0.117770565989524       0.616392447488894       0.776903999010849     
 -1.285499514844587E-002 -0.120739121671278      -0.217716778103026     
  0.511256901111281      -0.444603327167507        1.11166193870267     
  0.105908725611795       0.634376898426258      -0.160157271075550     
 -0.160198019314367      -0.277047798256707        2.55319493549868     
  7.355715215979158E-003 -0.913055941653306      -4.717704234204105E-002
  -1.05642713806568       0.259013255028145      -0.518913414128073     
  0.274221128664679       9.631148924977488E-002  0.472179937590165     
  0.187591552927124       6.122830876897060E-002 -0.248336912148962     
  0.301473623036130      -0.384905026913432      -0.126378156856110     
 -0.475657493360223        1.00405210366838       0.619361594331065     
 -0.887420674740633      -0.573279855899052      -0.536489738896724     
  0.157442989451714      -0.559239061641129       0.538334090474301     
  0.134436066978856      -0.334716692416201      -0.860509200075388     
 -0.460004797940767       1.011161197035780E-002 -5.198706965791348E-002
  -1.27387941506742        1.92834250416497       0.729859483449741     
 -0.499255847625524      -0.272938221766293       -2.76455938552783     
 -0.726272781229086      -0.444098973793815       0.125571117754222     
 -4.281341868513448E-002  0.572690632921953       0.379256308316513     
   1.10993361598422      -0.336429411716933       1.288638014653366E-002
  0.103607081328638       0.605506328615140       0.100355304880773     
  0.684020016711365      -8.249406465332264E-002 -0.159339451003232     
  1.929393024260962E-002   1.07536127820780      -1.879037760432593E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -56.0943221041316       -34.2668912645345       -26.8791184757491     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.53466734382558       -10.7130878005562        16.5721226010102     
**************************************************
     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
--------------------------------------------------
  5.705312097675798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05266145802415       1.146192084890448E-002 -0.203383161195916     
  2.934359431380007E-002   8.06273380318324       0.235525483158291     
 -2.353048190473691E-002 -2.429918691972000E-002   7.88781450243994     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.278464248500139        1.98926880534898        3.82663778773081     
   4.40226558015194        2.14337942602529        3.57374706783975     
  0.396271514005954        5.92874051070369        4.07007977071114     
  0.480219208221495        2.14580626745406        7.61638508330236     
   4.34153967477551        6.15302474734312        3.82933284362528     
   4.49979604740477        1.97792596918187        7.28921161855705     
  0.390639848212002        6.08634819331569        7.93992021890533     
   4.44401787622629        5.97535505627616        7.70835586877009     
   2.46087017721238        4.11160078912489        5.75492655824063     
   6.30752888698373        4.05802977829974        5.72242560738158     
   2.42178408065622      -1.986858665835217E-003   5.53916777836666     
   6.49384117348933        8.05398693577694        5.73609591156380     
   2.47273565488254        3.97039900259178        1.81086591810138     
   6.30518687790325        3.99126365697854        1.76987017090619     
   2.29719354281422       0.170223198969054        1.63188126357529     
   6.45085085238335       0.228906784429609        1.47440140054061     
   2.01076562091746        3.62405671508230        3.73387845154177     
   2.35235220412680        2.03784832904203        5.79908266985809     
  0.455077583448005        4.27635282206808        6.28159592713078     
   6.76107542526846        4.30332823583350        3.75923148778670     
   6.53976577036821        1.82511242050598        5.39773386500424     
   4.45297122306826        3.92969305001068        5.04871240169749     
   2.48197243583809       0.660993593623238        3.47186672647696     
   2.79951328217417        6.04853411227161        5.70789979760439     
  0.431950524904893        7.85431118685367        5.50860395341745     
   6.31090870724770        7.87754314893971        3.85940621958354     
   6.29015205452688        6.14247069657792        5.95199100975669     
   4.54969249814356       5.263028160542510E-002   5.56560970469291     
   3.08545084120850        4.24266838641884        7.85258011316895     
   2.71955611564614        1.95977344095752        1.09910820443091     
  0.462582813464964        3.86001816736233        1.60280575023800     
   6.13975804486656        3.72900139549098        7.49647205159603     
   6.13339948848258        2.00465208194416        1.67753223608488     
   4.40012364939306        4.31411507681675        2.52571406529144     
   2.29636976235391        7.83951654375459        7.72740702967433     
   1.89861037469769        6.25396831952667        2.11260689633624     
  0.204277636976608       0.632702164071211        1.73244086297873     
   6.80674720015035       0.228782400774073        7.35550088139197     
   6.63012653747580        6.07070284873538        1.44525050309114     
   4.48297933659748        7.66300831201102        1.65813163371470     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.015579508392     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.435337652488123      -8.954916106873789E-002 -0.680606839588866     
 -0.368913754457011      -0.907576444280233      -7.690768253916775E-003
 -0.790282859604503      -4.183651388072341E-002  -1.13685277949150     
 -9.405891672831544E-002 -0.374086050145348       0.702661939594200     
   1.40898980357060        1.02003678913453      -0.425565513079470     
 -0.700309768958334      -0.836945741708460       0.811459580451464     
 -0.434753417046131       0.252764602706623       0.721623417782430     
   1.01078124197909        2.05417093671304       0.581069393570338     
  0.212657163131639       -1.21807334938791      -0.211138723352914     
   1.40291303435504       0.830122690615679       -2.38152800337252     
  8.937827350837831E-002  0.703322706379917       0.347398566699580     
 -7.079462357081428E-003  -1.15775522920244      -0.675063173550115     
 -0.742243710546647       0.238078524223765       0.909436799673067     
   1.20890972877519        1.31011845209038      -0.519581572784160     
  0.819742962164041      -0.706986855133067       -1.07006613877805     
  -1.09590249509551       -3.13647600630676       0.185885210538083     
  0.139309135368577       0.929840862367542      -0.288995346037316     
 -9.672958006809176E-002  0.262028169941251       0.830121541630014     
  2.337519414256948E-002 -7.020004099113782E-002 -0.351402715842099     
  0.616904894947983      -0.582777691311442        1.20637907231974     
  0.255324123454808        1.81867338051435      -0.487117397442715     
 -0.114215926550752      -0.236962469087328        2.23470712241983     
  6.600892883734887E-002 -0.955520586874819       0.448252016353643     
 -0.885308977605666       4.221721590424229E-002 -0.924303442548389     
  0.214921433005063       7.296619122162874E-002  0.442011631913030     
 -4.623939191005699E-002 -0.124273022830864      -0.827026175014287     
  0.132729256493511      -0.382054303160494       0.267146451352193     
  -1.04871437817244       0.787104031346019       0.683311211874688     
 -0.826384508710859      -0.610021482722376      -0.510905420323181     
  6.522487439411752E-002 -0.129778942781097       0.473945323226999     
  0.133173773821369      -0.387979100874346      -0.931802151533803     
 -0.700067121336653      -4.336332059277768E-002  0.462081042609781     
  -1.20515193608642        1.44668663792283       0.723053999094293     
 -0.707578290668854      -0.605276610260913       -2.22627855934338     
 -0.558226044808021      -0.404403790700392       0.638722677659047     
  0.251824639087537       0.717523184392372       0.561815452019093     
   1.49772156342441      -0.139309261022255       0.585830706336578     
 -0.245778709846669       8.265482832853639E-002  2.862297453367983E-003
  0.473210494801973      -2.994622292614377E-004 -0.139018676697925     
  0.192448752762550       0.596800853897550      -1.700056860053799E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -55.1539787388704       -37.3219293930989       -27.2357998257647     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.52432130126965       -10.8354555596071        15.4209570406783     
**************************************************
     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
--------------------------------------------------
  5.705312097675798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89053488150356      -0.150795150106601       0.387484511926505     
  2.869306885492819E-002   7.94643953060456       0.308611711322286     
 -2.442925767692725E-002 -2.522732432824729E-002   8.18909930390546     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.431885414618891        1.94652752499528        3.77193372043245     
   4.63233150871019        1.70462159846288        4.44140443495247     
  0.411018483127253        5.56849834337256        4.31128481865650     
  0.481591504716317        1.67037550478441        7.88609935038045     
   4.26209018554993        5.72197850705985        4.15554810684556     
   4.40778273372961        1.45755786820763        8.31877676332252     
  0.339192731164522        5.63840760284615        8.18904709584721     
   4.37011038102510        5.46792695658717        8.35954213529914     
   2.51263388857493        3.61046032805397        6.00380535209935     
   6.48448598407715        3.56661347820041        6.38317995204279     
   2.51749257348372        7.44665367798263        6.51349520463314     
   6.47886798980834        7.47655866396371        6.51999030254002     
   2.41982222241252        3.57451465535133        1.90568160638090     
   6.36053984704806        3.60957059879548        2.20976808511764     
   2.35636644689895        7.54258498029240        2.23587219996459     
   6.33121306263907        7.44870510154437        2.36780650036318     
   2.75024749135496        3.22109009709814        3.67670411436654     
   2.59996030118867        1.59546042511963        6.14231835208911     
  0.543557674169300        3.50478492403640        5.57900785826953     
   6.14980256031251        3.39766561644756        4.15192306207250     
   6.27228752196437        1.59738955553196        6.57013484514649     
   4.36377447213572        3.78435676908245        6.31739116200173     
   1.76070389541874        7.34736822165409        3.91249236619941     
   2.50234698947060        5.55126019045415        6.13942753747861     
  0.718145041392459        7.51670132820395        6.85913872283115     
   6.85724523028050        7.73671105969293        4.65441336885213     
   6.80414556207568        5.50291286759172        6.63617657690493     
   4.42578571737093        7.50982066590613        5.74213060309156     
   1.96532406436359        3.76800818924933        8.23456748366216     
   1.97365947216171        1.54561770846656        1.70107708260264     
  0.615234155832569        3.82042348728487        2.29866440580967     
   6.67003657023287        3.71548655742960        8.50353347411258     
   6.70655734495476        1.77992276669065        1.92458924578378     
   4.26003015452999        3.49188735674015        1.47951732024684     
   3.22538631078492        7.50719173220536        8.53297827038107     
   2.58970549648798        5.41586889557276        2.21178764488658     
  0.408899200729656        7.28292622758635        1.66443205105982     
   6.06173347378891        7.38415953193227        8.45759666823511     
   6.02676960152666        5.54382207466070        2.45550927789763     
   4.49765074333136       1.489371012767034E-002   2.53030715670262     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.804464153167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.706922621888584       -1.30606087580025       -1.04448250907535     
  -1.19035726562390      -0.838408139309700      -0.626651769483351     
  0.162844341172286       0.949601944394196       -1.70285876301916     
 -0.287870279081498       0.293477037039355       0.866531618904338     
 -0.242333724015617      -0.101597517483639       1.259710383977602E-002
  0.820873782555503       0.748056640875105       0.186162938990327     
  0.739951894602237      -0.779774271816550        1.06124585285168     
  0.339872601438309      -0.845099651908694      -0.134973394134863     
 -0.367200773633347      -0.696587530105524       0.906013125318113     
  -1.13410989265004      -0.230586602035180       0.687398450649691     
   1.44992692798462        1.51562595734021       -1.23303675876388     
 -0.270536280659912       0.658265316666728       0.465830596626755     
 -0.544532850812781      -0.244018014764972      -0.295525901042768     
  0.180695804925179      -0.355852499735444      -0.398416994879937     
  1.662712704919323E-002 -0.104241676380989       -1.29194223929624     
   1.40313616772583        1.17830131442913       0.195534647341392     
  0.517278248199732      -2.821055157802796E-002   2.08372665182079     
  5.808805694073960E-002 -2.491188333876220E-002  0.318266521617599     
  0.668222383380681      -5.801743841037223E-002  0.345190544554292     
  0.521187519817219       0.507074664197369      -1.434789204389874E-002
  3.169419068910134E-002 -0.598042791988406      -0.498837175309928     
  0.739845455609981      -0.141492188131921       8.955512165032198E-002
   1.06266650158025       0.700331266982387        1.24000236695760     
 -0.629501875229718       0.103712893845620      -0.552162643723138     
 -0.680277239972440        1.06321003810025      -0.386456732034826     
  4.011168491839905E-002 -0.288267544055549       0.540425697355220     
 -0.812478581773506       0.601651551991572       -1.52464608766860     
 -0.595341987591682      -0.847684092188685       0.975538651069801     
  0.186126314494583      -0.325464397732963      -0.691952006497044     
  0.449531514176291       0.497399422353266      -0.304112498747292     
  -1.26874024039429       0.537735828045659       0.762355201073240     
 -0.142510817225658       0.123152958525138       1.849112661942842E-003
 -0.282413258232468       -1.50259958249755       0.372197425733625     
  0.462644468820137      -0.616415553279196      -8.860219037898019E-002
  -1.49843088987873      -0.602439397826474       0.298650885959808     
   1.19472447530452        1.52306835239948       6.534688958921442E-002
 -0.736970636305025       0.560060868042587      -5.191656758258646E-002
 -0.310245422796460      -4.748486791978196E-002 -0.572228913992306     
 -0.300102086025513      -0.462142340243844       8.809181525570554E-002
 -0.463320319530223      -0.455724662871640      -0.150651147105975     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.91977597085927       -21.5869756732942       -31.2853123218648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   19.0312647998147       -25.7533978164398       -14.2459269502884     
**************************************************
     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
--------------------------------------------------
  5.705312097675798E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89632419221963      -0.140081144444520       0.387400612299599     
  2.872275882441073E-002   7.95632308617283       0.311013834772554     
 -2.443217677451183E-002 -2.523033878830618E-002   8.19007783466418     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.440667839079418        1.95608071313227        3.77025721272839     
   4.63382452374669        1.68736356373570        4.43513630722238     
  0.433973799061403        5.59354475731141        4.29054579691588     
  0.466478164398959        1.67749244011227        7.88392368813245     
   4.27084264074249        5.73099223040023        4.15663053515847     
   4.40415196934582        1.46251561697670        8.31087299637006     
  0.352092266151503        5.62647012118626        8.19855792897139     
   4.37072383239282        5.47230331124540        8.36236962882637     
   2.51269852385242        3.60249762210120        6.03879009954328     
   6.49160623182480        3.60265078671870        6.38483489807199     
   2.50403997723029        7.46449234463150        6.53147447856169     
   6.50704035812152        7.51377094456635        6.52324914352106     
   2.44647652652436        3.60956039168782        1.89137945175366     
   6.34532077770842        3.60720127613380        2.23393394986685     
   2.34707481809646        7.53613588468978        2.24732926339585     
   6.36661326905918        7.44740326652467        2.36285821192730     
   2.80201633262832        3.25217353376774        3.71269217900055     
   2.58766851101036        1.61747983227752        6.15228379260367     
  0.552652367444435        3.47049907209349        5.57934525389257     
   6.14101477797423        3.38330099873704        4.15925771654504     
   6.24954243660703        1.65563177445465        6.63569088396765     
   4.37895088244957        3.81804963134976        6.32852773482564     
   1.79332058212689        7.33319660615780        3.89362609217669     
   2.44090160953368        5.57199632664901        6.08223905618709     
  0.700005382402850        7.49679946687761        6.87843895345041     
   6.80916246579298        7.67921328815027        4.63838396351909     
   6.80235640740406        5.53538809890486        6.66256056434882     
   4.38780509421913        7.47896522814671        5.71919146692278     
   1.91092175160547        3.81118323572373        8.30739149256279     
   1.94378539136690        1.53994462355895        1.75249372437049     
  0.677468380520079        3.85976653746595        2.29608605474443     
   6.67906091568164        3.73752332368468        8.50772809421236     
   6.69618639568931        1.72205811485542        1.87664102009020     
   4.27497173076542        3.50198995419699        1.47442447992707     
   3.19714425178014        7.49072704469205        8.54370392552027     
   2.59425055148801        5.47416652277311        2.17838903576436     
  0.389192138494470        7.30209240765096        1.66335857237060     
   6.04816116789352        7.40242785840920        8.48703774666843     
   6.03129154108721        5.54032564703032        2.51519212687881     
   4.44796578423664      -1.393416481898461E-002   2.49786094165622     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.760323000002     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.829892410197341       -1.21706941048705       -1.25032928204496     
  -1.38374296484879      -0.894531638753303      -0.644125162135634     
 -6.383479982861283E-002  0.618421836214409       -1.28376769292521     
 -0.395342168690082       0.152904722065120        1.01296681729082     
 -0.343831220891655      -0.161986412356714       0.105734500379799     
  0.837657513396091       0.303224951684689       0.407671229749150     
  0.466330816894336      -0.533467469369718        1.04898757149447     
  0.553021133924737      -0.469166607145790      -0.198856093129921     
 -0.278503355753318      -0.193545998866157       0.380591404651320     
  -1.10323062475850      -0.134830418993596       0.743064771402180     
   1.49558188706249        1.11624547745286       -1.25912470602892     
 -0.547538033174598       0.138933797810623       0.736596521367752     
 -0.582930043608692      -0.371377922451437        1.03205235043042     
  0.401156292779867      -0.526630481560027      -0.898893993193112     
  0.475648476133502       0.191567765677285       -2.14459954806921     
  0.581197192370838        1.34237357467413       0.255964904456671     
  0.336546935641118       7.627634226107148E-002   1.40070067641217     
  0.161101324105156      -0.269104223003861       0.435715857572060     
  0.337812304230512       0.128979305271455       0.387713106444799     
  0.749644756076429       0.316359302351441      -0.135722517992730     
  0.114702234295537      -0.818217124779746      -0.831496107713617     
  0.548511328631595      -0.114438626038986       0.234932068525054     
  0.623958487017662       0.839169290206545        1.92336882257565     
 -0.555659801353769      -0.255053515215115      -0.304527537888886     
 -0.664791936123849        1.53266182006836      -0.536055235130989     
  0.430452247720285       0.195780558815900       0.501134299945064     
 -0.681817712335407       0.134633197567117       -1.68255960212140     
 -0.432401891647900      -0.308042272792390        1.24517990463100     
  0.681901600386955      -0.623749194317816       -1.62400404133691     
  0.490563535910981       0.536936725248914      -0.451200544657857     
  -2.10543119061348       0.234809205317625        1.20794720342643     
 -0.184983750542861       5.870087450515116E-002  0.399435709989088     
 -0.297526807071206      -0.597810276826596       0.688293605880380     
  0.424698618134583      -0.628307438614738      -0.150722784922743     
  -1.36574801658411      -0.222989093706073       8.879023713644875E-002
   1.25952843206770       0.943755008132064       7.857159558470173E-002
 -0.529069390305337       0.417134143130908       5.400967662883611E-002
 -0.319353959814112      -1.604060191357659E-002 -0.772462378886134     
 -6.462071048656451E-002 -0.602933287009682      -0.154203330991994     
  0.106733464290159      -0.320407295514009      -5.230153699944527E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   8.30526148597516       -28.3492306648684       -28.3491549704828     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   18.7341415430409       -26.4326009933501       -16.1952748653384     
**************************************************
     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
--------------------------------------------------
  5.751089314762678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.90263994654189      -0.127860768108845       0.385476915769351     
  2.875866818726266E-002   7.96675692084016       0.312013062962343     
 -2.443001599666048E-002 -2.522810742112536E-002   8.18935350547409     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.451104016584628        1.96313419648018        3.76483189906424     
   4.63406011250467        1.66917400301579        4.42473201840001     
  0.456969810790543        5.62108811453782        4.26525274636912     
  0.451413727233803        1.68545499289083        7.88027285185480     
   4.28047927938729        5.74037973617413        4.15469268355128     
   4.40214185650234        1.46909058284939        8.30188277477263     
  0.365342129530672        5.61528288106063        8.20806386611627     
   4.37275209058970        5.47816660493622        8.36144479406643     
   2.51258782109696        3.59324081133173        6.07092314027571     
   6.49335267800905        3.63903768344581        6.38462983290059     
   2.49932974980009        7.49091932293240        6.53965173697836     
   6.53207943394577        7.55348850721243        6.52582493769486     
   2.47129265341379        3.63961802648986        1.87996044843013     
   6.33106984586620        3.60481890032820        2.25325465813046     
   2.33879222608585        7.53380469497830        2.24870755626553     
   6.40482900026447        7.45519228307600        2.35498035299070     
   2.85839048071853        3.28575873948452        3.75957624626045     
   2.57688727493480        1.63966069121739        6.16420552194982     
  0.566854686800736        3.43886831333019        5.58413501424722     
   6.14696217122500        3.37733370814622        4.16545957659484     
   6.22847979614687        1.70745267193306        6.68077881772534     
   4.40146353854159        3.84708392623633        6.34479333429912     
   1.83544722853532        7.33342708922976        3.90341185213683     
   2.37449633015121        5.58809907763510        6.01703941892535     
  0.672355594927701        7.50173135502396        6.88662987770003     
   6.76788321241430        7.62751571417689        4.61554989120078     
   6.79053313279239        5.56057008028612        6.65658616289840     
   4.34640684968497        7.44137903184590        5.71172161246648     
   1.86817529948063        3.84235577144507        8.35674155772220     
   1.92381587739429        1.54231119529716        1.79672021725453     
  0.708650079485198        3.89983084876008        2.31370703523283     
   6.68566889043919        3.76093003753523        8.51218438721568     
   6.67673911529135        1.65604067420301        1.83709170463916     
   4.29123826406863        3.50917113800708        1.46367376338603     
   3.15185350085157        7.47194949604050        8.54385246729579     
   2.61853472545444        5.55045221586688        2.14379564835499     
  0.365540283797868        7.32645937949317        1.66082847859431     
   6.02923129125988        7.42372172408138        8.50497907792263     
   6.03603947945990        5.53228933312568        2.56388175496140     
   4.40038465402500      -4.985749489855302E-002   2.46677694830921     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.656906899167     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.861642933175303       -1.15320045520061       -1.26155851262276     
  -1.41783241181561      -0.908608217359800      -0.652478509149345     
 -0.304051033642703       0.380659886220369      -0.913674821022180     
 -0.507192275863406       2.394035023488264E-003   1.07090457818968     
 -0.427302528615449      -0.210193123447919       0.160997301286053     
  0.826848623341936      -0.157370159907656       0.586703031388828     
  9.379790605169305E-002 -7.228263833891808E-002  0.794687242163602     
  0.774116381575175      -2.952828717719189E-002 -0.248651378609765     
 -0.153298847026186       0.385761213492714      -0.125270079337315     
  -1.00443832705224      -0.126320403952065       0.756724307294582     
   1.11162365308021       0.594242781872610       -1.27277224775193     
 -0.655225410853667      -0.291679315415242       0.761114142731668     
 -0.748088776003274      -0.336470467975473        2.17794669631228     
  0.542486546130595      -0.496343119468226       -1.17615285259357     
  0.758201987278225       0.510510058385829       -2.36042422536497     
 -0.318481991087675        1.33866994908704       0.364195518055035     
  0.161639643733373       0.151785799766472       0.720952292781529     
  0.325788599236936      -0.516589033430598       0.519742243864644     
 -4.737049050259366E-002  0.248366005289422       0.473785420628991     
  0.752904126296054       1.004360818271901E-002 -0.162912439594944     
  0.191107618084432      -0.779418365665768       -1.03214767458733     
  0.252111432767121      -9.772854029636702E-002  0.336435794714506     
  0.336520978635105       0.969134690057899        1.99702274839695     
 -0.400533753884350      -0.527779444237091       5.352589015405507E-002
 -0.417198602689841        1.72882019721702      -0.595859650029877     
  0.619421319937912       0.561344068264323       0.407719886482309     
 -0.475311514302681      -0.366085196323493       -1.51672712112230     
 -0.255873791061294       0.306284956680708        1.43516231836949     
   1.05273113699907      -0.891331856806068       -2.26228200398688     
  0.527897100143421       0.646175540916774      -0.576919029098056     
  -2.16694961039903       4.214753027358308E-002   1.36176250230968     
 -0.150601952557325      -7.190078216458290E-003  0.628558469753430     
 -0.286357726969932       0.190150157233072       0.867552854549738     
  0.280493510024231      -0.644909146166991      -0.124025131940714     
  -1.15806715199080       0.182160149419365      -0.147917107940425     
   1.12410463629798      -6.463969019894474E-002  7.094237464448241E-002
  2.991153859060074E-002  0.200662917807749       0.106480627094186     
 -0.329393845266681      -4.077853818816587E-002 -0.837511707332017     
  0.177495803292093      -0.640063635244647      -0.452953928934326     
  0.423098995251702      -8.613478990071428E-002  6.044600748959432E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.20894402922712       -35.6311752300298       -26.6159052921544     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.8446608998723       -26.2249566857374       -17.8682807846260     
**************************************************
     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
--------------------------------------------------
  5.751089314762678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11124165176031       6.846250663088900E-002 -0.323454655086674     
  3.151029163001035E-002   8.25167321319436      -0.256679500113079     
 -2.339652843100270E-002 -2.416085739036058E-002   7.84291103815654     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.429923014635499        1.62055863536814        3.47371839235573     
   4.49428590163112        1.60616446858465        3.35960563725310     
  0.380947695587590        5.81969063344785        3.35049708436046     
  0.641697131295730        1.60948374525676        7.29884344777425     
   4.53288428334963        5.35580236048290        3.47694412379715     
   4.36387281984047        1.73651900387281        7.25478655478356     
  0.533283742934181        5.83267434078125        7.12406397044210     
   4.74370633321377        5.80252592896219      -0.226440772926123     
   2.56376883121838        3.68852886580729        5.46739100253876     
   6.53642723307465        3.59665235657536        5.22514574404201     
   2.71431592129237        7.62650113530062        5.16475089773218     
   6.44767960365301        7.85899789947814        5.16857170936912     
   2.57274225873140        3.80548106842014        1.51102935525283     
   6.83543277015929        3.61280400470051        1.18221419679682     
   2.51068871406751        7.87416312252705        1.38650329735838     
   6.62830473786603        8.20836263922763        1.31738714013019     
   2.80917156089138        3.42973411398746        3.30935736194862     
   2.77877597000819        1.66744519956036        5.55715348179316     
  0.592887357819504        3.17052361127398        5.23787658660966     
   6.27202390288947        3.27318479649938        3.41174569233373     
   6.25216541380495        1.58483893918430        5.70894478169013     
   4.51797464390517        3.86533307979697        5.73500502519514     
   2.53378472814809       0.168556247351482        3.49437993884926     
   2.25270786406294        5.58379038479849        5.01434136877245     
  0.377705155369184        8.03768987214533        5.28469667627997     
   6.25240945802585       0.333170568232415        3.37312806374664     
   7.07824068404833        5.78459285496568        4.97519773517058     
   4.67448879380732        7.36868451275523        4.92944120950234     
   1.89169107550021        3.66385609648399        7.29337296652206     
   2.06117342183142        1.57155962304599        1.24429198705634     
  0.711541481899999        3.93845649459145        1.90431378034510     
   6.94090794589067        4.26954225765249        7.12303800441195     
   7.01805524714585        1.73519551984216       0.795721307102330     
   4.49083518756234        3.52073939531496        1.24933067462890     
   2.69666832680065        7.35732829883306        7.17982458099630     
   2.78372046948329        5.80950565575374        1.75393348485504     
  0.369239742423109        7.58146902499353        1.89263629171631     
   6.71565973940525        7.40383461880518        7.27395380652407     
   6.26429200468193        5.48939193461422        1.72437230927969     
   4.65853721617359       9.965027122633525E-002   1.29662476776093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.009016395161     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.987626550490318      -0.152179481315277       0.354740150109647     
  -1.30934881457771       0.325147251649991       0.163900772350295     
  7.191292210332872E-002 -0.331704870574290       0.381476684046760     
  -1.20952800807170      -8.789462335562646E-002  -1.19355297905381     
  0.405427963568806      -6.204723681738009E-002 -0.236326457082319     
   1.05731329304411      -0.329768946992381       0.899736416042577     
 -0.407737356757965       0.212230275982497      -5.424156926279501E-002
  0.942492296176239       0.595592422432266      -0.113203738144388     
  -1.52621731478892       -1.16454538728210       -1.25020625016733     
   1.33658361781536       0.401831014629112        1.32738201924478     
  -1.06527844759046       0.841847318386455      -8.860562732549720E-002
   2.35789361541567      -7.882891604338728E-002 -0.267555065267708     
  -1.07041941952596      -0.959305571472349      -0.819581380222873     
 -0.978937511924326       0.987647464632187       0.352562974619183     
  0.343769871309021       4.998896053661979E-002 -0.195128296983691     
 -0.848658707366436       -1.97114782814554       -1.97161589829942     
  0.710608764111891       0.423116938993163        1.82369599368947     
  0.426179571879845       9.775685242372313E-002  0.654734074075100     
 -0.167914623265102       0.245335593294680      -0.401588223714976     
  0.192915230781331       0.446138034786621      -5.990502890779081E-002
 -0.532864631527610       0.529072242302345       0.463310873921133     
 -0.773582912668836       0.785900097650835      -5.944619939849034E-002
 -0.133422263725598       -1.13949130486474      -0.590947618977204     
  0.141187902015937       3.872264504168201E-002  0.224024606298991     
  0.251260207466958      -3.029204898256962E-002  0.150813156624811     
   2.31207844317101       -1.06543267001630      -0.112819503641490     
 -0.819575882702376      -0.175749298215281      -0.871622217901510     
 -0.856466543487565      -0.381037654291482       0.563297194901104     
   1.80968581725154        1.13936798369336       0.958723245345107     
  0.943957218475973      -0.755735342724223       0.333474009373233     
  -1.29192370007326      -8.457610294606824E-002 -3.177719134120859E-002
 -0.759010274871083       -1.09864418839506      -0.153702159045868     
  0.130237952542918        1.85473118000755       0.575994797783491     
 -0.286924668856227      -0.169173891089586       -1.04299863776199     
 -0.448787674876916       0.277444326262336       0.968173558889186     
  0.716198351395461       0.886683829207889      -0.278374611957663     
 -5.362977608030948E-002  0.380201836714649      -0.452024725754984     
 -0.487272635311940      -0.322731347204520       3.250989412994538E-002
  2.738618615039344E-002 -0.113162466539502      -3.778157841104479E-002
 -0.139759494271499      -1.675831531974818E-002  7.737281371148939E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.2988397045585       -60.8077119303903       -36.4593959994353     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.13502539031815        5.74996822808571        31.8530728365325     
**************************************************
     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
--------------------------------------------------
  5.751089314762678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11937365500094       7.518754856806763E-002 -0.317306550354733     
  3.160737520594634E-002   8.26867186681934      -0.268034382829756     
 -2.340157603231550E-002 -2.416606988912239E-002   7.84460307927120     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.439429934637471        1.62477048713842        3.46010749518419     
   4.50334883258267        1.61234659228917        3.35296050975221     
  0.374227289941673        5.81060327137372        3.33966292932896     
  0.646496868149115        1.59495197359581        7.30208672682150     
   4.53119631836870        5.37721313158060        3.47070749235265     
   4.38485739528742        1.73432274294975        7.25575125901037     
  0.513960111916754        5.85066922721781        7.09723762855628     
   4.75850674685753        5.81349209199281      -0.217297457633156     
   2.55562563396055        3.70416041374020        5.47043251217036     
   6.55589520327923        3.59809724767343        5.22039370315637     
   2.71630978140539        7.64397206127289        5.13768543363904     
   6.43834597060469        7.87077792713176        5.19275427930366     
   2.57976625492275        3.81762647006608        1.52714558476170     
   6.86113766963883        3.63919925147758        1.17792573520946     
   2.52417299087692        7.88174719316872        1.35164325951502     
   6.62109866576864        8.21925274132034        1.30663025342557     
   2.79025569532868        3.44570628271637        3.26494974081640     
   2.77237112204034        1.74719066928118        5.62575876591687     
  0.616156787867531        3.15610579215961        5.23823355278972     
   6.25813677794483        3.34407163530472        3.44738862135032     
   6.25238759145981        1.55292113335263        5.74541025965463     
   4.47626011557690        3.88690829805784        5.71145931544203     
   2.50358314803209       0.184055320718594        3.57592295855368     
   2.22887660388483        5.54897379575234        5.02937618980746     
  0.396182666677118        8.07853665538762        5.24772623735543     
   6.24018250729950       0.317317168403016        3.40960177412710     
   7.09807284318678        5.79666519114359        4.97390278924061     
   4.68449684821160        7.39211810201768        4.89861302146917     
   1.97691981854492        3.67266212303998        7.31930810495162     
   2.08425841258646        1.54487251895634        1.24251185672439     
  0.731569556791571        3.88373437446979        1.93179474027335     
   6.92398797836053        4.25259952876688        7.13445639790907     
   7.05247574155031        1.76958775416249       0.783049577232176     
   4.51353522339560        3.56519342194058        1.24512577406027     
   2.69790063489870        7.33503142646854        7.13354728090712     
   2.76735200340993        5.87391940508313        1.71246181643996     
  0.334496259898223        7.62946002364371        1.85677028389920     
   6.72653928266287        7.39154393198258        7.27457780825894     
   6.24958703338448        5.45737828380389        1.69933693076502     
   4.62547092587238       8.063035382440095E-002   1.26949374268697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.894359311496     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.03457296709800      -0.342841470391904       0.282997839537582     
  -1.44142680644687       0.319249063751870       0.164922429236142     
  0.162691538183380      -4.353777520303091E-003  0.178665826093493     
 -0.889560030988383       0.153180247094367       -1.23307347795332     
  0.346785775699844      -0.208293435791307      -0.227688481916593     
  0.834018561668781       1.959853236432668E-002   1.01453129565221     
 -7.076145934025346E-002  1.823795325595880E-002  6.895157112720703E-002
  0.598941984415319       0.366463236549787      -0.262204758483353     
  -1.42641165779954       -1.37863196168661      -0.758694324230886     
   1.13244936493141       0.474627821005263        1.96502608682715     
  -1.12220442772581       0.788254421555008       0.119252566809165     
   2.63459870197992       1.019871183797568E-002 -0.494527913252199     
 -0.736959627077835      -0.786886916653677       -1.93049111968043     
  -1.11341667890382       0.645487421439242       0.209236526502958     
  0.127364840358482       0.110640589597311       4.195986568473539E-002
 -0.855217613608654       -1.58605982505458       -1.75782985056622     
   1.08056027705294       0.133016535790201        2.71672277489162     
  0.548347825178795      -0.242457581703741       0.256102649428157     
 -0.497806389362315       0.424314037658963      -0.245903611162779     
  7.810493419894489E-002  3.294725438894249E-002 -0.469492044096338     
 -0.489805727676738       0.855822108809950       0.264980781730332     
 -0.163309229885353       0.797548090489474      -0.139011178503133     
  0.128398224487407       -1.06621407765242      -0.940961294881103     
  2.100739031109028E-002  0.362109602251910      -6.409919309108653E-002
  0.228683119449471      -0.247569948827942       0.350751146981934     
   2.17267867932080      -0.907290659786935      -0.744804906072964     
 -0.818570625121311      -0.170912501468237      -0.911909383316147     
  -1.33228118625620      -0.481124402666499       0.629048963238209     
   1.19822562666657        1.12963331776529       0.829788843044643     
  0.895189661221226       -1.16363006287627       0.345591524392805     
  -1.81079876512147       0.226481906496268      -1.094547802929274E-002
 -0.498862418459078      -0.822920891939953      -0.446858581805857     
 -0.144924157494569        1.38476749750029       0.881289762308685     
 -0.374755140116102      -0.389368218398643      -0.887730907304898     
 -0.447911164760810       0.382673840045730       0.735086246779360     
  0.685048958171980       0.961539240407017      -1.750970623780963E-002
  0.179864046683975      -3.527832085956802E-005 -0.102228208138179     
 -0.552631132178591      -0.182975127611796       5.786140298111923E-002
  0.403069180532574       0.360888138374817       0.217019076521352     
  0.296494114584588       3.365422197963417E-002  0.314824056080656     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -48.7918037497349       -63.9213566938957       -31.5281018812494     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.33712940215988        9.38494454492508        32.8197821510695     
**************************************************
     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
--------------------------------------------------
  5.751089314762678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13011728036129       8.105004240040967E-002 -0.311651854716053     
  3.170093501684045E-002   8.28508525867209      -0.278937346224973     
 -2.341089670651395E-002 -2.417569505555488E-002   7.84772752650618     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.450874198871948        1.62786357997140        3.44884424261878     
   4.51108420612622        1.61742847753086        3.34645354671309     
  0.367667147320347        5.80216343757589        3.33082831297601     
  0.650575483449465        1.57939386151256        7.30364325408567     
   4.53114196615712        5.39655234589275        3.46434288169547     
   4.40797562785613        1.73085219417429        7.26032930546906     
  0.495819416599643        5.86937594731929        7.07336018526852     
   4.77620481809552        5.82345407911278      -0.208458280011409     
   2.54144259266027        3.71313474083172        5.46998685553236     
   6.58185298393111        3.59997266715004        5.22643691782331     
   2.71457320172259        7.66264531652823        5.11354577693527     
   6.44122506106793        7.88455399555853        5.21383542319548     
   2.58305456380171        3.82605845021854        1.53547006367753     
   6.88386920918937        3.66747610486972        1.17417462229058     
   2.54099275242406        7.88584169263825        1.31628122017451     
   6.61297073345114        8.22055630471155        1.28697533249339     
   2.79507479374021        3.46656520534654        3.25656521954979     
   2.77351759652308        1.82551006667686        5.69692198955018     
  0.627419667115550        3.14836960496395        5.23235993571295     
   6.24760905368583        3.41180349912267        3.47146513428644     
   6.24812931416564        1.52948244557113        5.78754427436365     
   4.43602428849091        3.92104220351651        5.68480094617557     
   2.47947851777207       0.180840721804273        3.65317814805108     
   2.20684563564320        5.52350295516943        5.04032696784839     
  0.421012176403505        8.11412654886935        5.22094286154893     
   6.26545099271671       0.284547838811147        3.44158127232106     
   7.10560249696307        5.81057543092362        4.95962856361805     
   4.67902164554336        7.40659614023314        4.87899650016239     
   2.07996522502441        3.69450194776632        7.36612815163728     
   2.12239592867293        1.50490281410154        1.24586749299554     
  0.729112819993398        3.83266322111562        1.96142963431576     
   6.90324686703187        4.22391903193385        7.13987976205750     
   7.08771725189099        1.81715499044156       0.787826468319877     
   4.52814095261342        3.60163251710640        1.22788621023965     
   2.69408772788209        7.31805238769245        7.09649890662738     
   2.76066622148439        5.94366393173233        1.66702491093264     
  0.299692690351300        7.68144128257105        1.81939776816435     
   6.73689254379735        7.37295217481623        7.27744138465159     
   6.23595861108997        5.43416185599523        1.67202650376368     
   4.60112729131430       6.212950625851460E-002   1.24464600356220     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.900280271133     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.961777315682441      -0.513234691668504       0.159885022600796     
  -1.20214171703282       0.156823155374395       0.200865123064069     
  0.204742572813788       0.226479994065922       9.295709691214636E-002
 -0.524230000726745       0.385288282642354       -1.08928187075141     
  0.319101941736716      -0.323690336142632      -8.588814554313584E-002
  0.574341957990096       0.423145471404738        1.12600457467397     
  0.276212598995068      -0.163806777061835       0.114500500743454     
  0.152055532596278       7.742821777900430E-002 -0.524505378944011     
  -1.07095610013658       -1.25306639620069      -0.258482189492141     
  0.869108064419810       0.551288060774492        2.20204847210404     
  -1.13838120826197       0.570965717201102       0.559435680241269     
   2.44458083058394      -7.975541227450006E-002 -0.728002807329211     
 -0.457813995167087      -0.579337275167431       -2.53830838803081     
  -1.22153647419200       0.313666255322264       0.163422563454891     
 -6.354556015486743E-002  0.191996160895232       0.104206683155694     
 -0.731564900433447       -1.18061480403710       -1.41135106780979     
   1.23648525122547      -0.112176472185405        3.01422573028369     
  0.537168701342838      -0.845111161090722      -0.147548445142889     
 -0.772114745438334       0.517974085325990       2.726924388979065E-002
 -2.675629377936015E-002 -0.360914530735333      -0.676254977992552     
 -0.342097746424208        1.02746389181501       2.142990408391225E-002
  0.399218103428251       0.755287401949694      -0.166281232195395     
  0.364985160781613      -0.765594726864216       -1.34657495886168     
 -0.215402392404872       0.750890784529456      -0.326352101618548     
  0.254651252505211      -0.386056544894700       0.578454910637203     
   1.62140972555740      -0.468980116048307       -1.28598160038688     
 -0.713701742149000      -0.157308631560575      -0.820765912246382     
  -1.41859199016456      -0.416927796510300       0.659117539510306     
  0.427527630917680        1.01629467071866       0.508915250932668     
  0.693505255395247       -1.23162078679454       0.263238350516795     
  -1.88457606147362       0.483802000131425       1.837579216168920E-002
 -0.214968404614053      -0.494161641237280      -0.720934891354864     
 -0.336800735718091       0.747397594472929        1.00169441583734     
 -0.432946026329508      -0.598565059631792      -0.646622197239878     
 -0.476523742099889       0.484014772605374       0.506122321928323     
  0.614158868166038       0.715274589821349       0.244699993156995     
  0.578970844855319      -0.357132466043313       0.112893906346638     
 -0.588550544076659       1.081201531174065E-002  9.231213254745643E-002
  0.747348354804263       0.845342048161572       0.448279898100825     
  0.564826872725979       3.655369290497014E-002  0.558902229625737     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -52.8198807098872       -62.0357290776276       -26.8698572605807     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.838320392945353        12.3645999912849        33.0284198877379     
**************************************************
     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
--------------------------------------------------
  5.751089314762678E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14009185425023       8.610572449755124E-002 -0.306182780415131     
  3.179148077812568E-002   8.30009783084692      -0.290582556515004     
 -2.342428466562114E-002 -2.418952037891013E-002   7.85221539626171     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.463914039279649        1.63177599634339        3.43855118502790     
   4.51576799338270        1.62166900112133        3.34128196323966     
  0.361273164232371        5.79420905608476        3.32212252079155     
  0.654988790835481        1.56342501555781        7.30501325481047     
   4.52911000666610        5.41409594447080        3.45738385316490     
   4.43272092509720        1.72771230554902        7.26849188842791     
  0.477745662619952        5.88687239529820        7.05068646919821     
   4.79213910501958        5.83247161162559      -0.202332185296613     
   2.52454470311476        3.71654991277758        5.46860589322558     
   6.61016254170925        3.60467003313465        5.24218103285340     
   2.70796301641192        7.68269086483575        5.09002054179679     
   6.45295820904602        7.89897561413644        5.23126251171913     
   2.58322861003210        3.82990872571008        1.53347619445080     
   6.90048931786950        3.69892673264959        1.17523968360481     
   2.55922526250800        7.88821203905171        1.28110072582827     
   6.60160095552538        8.21535804232618        1.26070074991978     
   2.82027871077355        3.48460940296189        3.28826064516682     
   2.78262394782210        1.89379137053894        5.76437437313798     
  0.627200617438814        3.15002839637801        5.22562089771466     
   6.24106240404097        3.46851172770391        3.47620912140851     
   6.24335154004306        1.51848672511522        5.83191727677918     
   4.40137739952481        3.96241324445803        5.65275625184567     
   2.46062439139127       0.165343018523780        3.71484232993710     
   2.17316292098580        5.51250767919805        5.04473337273826     
  0.448212171331975        8.13994275627920        5.20480912466234     
   6.31768454556884       0.244375563351474        3.45878685061826     
   7.09900321708390        5.82528656149547        4.93142274828511     
   4.65582756975344        7.41349195259859        4.86993176427658     
   2.18464564578599        3.73184233881129        7.43122401488324     
   2.17439243796433        1.45633350229436        1.25268903227573     
  0.703355633387680        3.78496573526659        1.98887210724031     
   6.87815254168707        4.19261130621386        7.13519537666946     
   7.11848158225611        1.87181797729021       0.807839098111710     
   4.53410207739812        3.63201055263136        1.19931022625091     
   2.68271888857493        7.30319055182262        7.06039484737790     
   2.76131190327491        6.00995652270534        1.62151034662879     
  0.270030402100472        7.73339990986240        1.78511371332680     
   6.73682400643690        7.35048583359686        7.28703068684908     
   6.22707534610206        5.42225500814380        1.64558749587131     
   4.59142024074247       4.454861685417441E-002   1.22594484936145     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.955332011472     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.743585622742084      -0.666503681154164       2.194396694190828E-002
 -0.782130216501947      -1.385904711140679E-003  0.256949382654982     
  0.184334360732937       0.407714738119132       8.374012708865548E-002
 -0.254049349517590       0.545390490911627      -0.834765088555544     
  0.344864514505012      -0.444320338341785       0.137331528111963     
  0.343301218685377       0.769819160939627        1.26852772162426     
  0.592251364601509      -0.298810395646310       8.648056380504045E-002
 -0.322379447937913      -0.202516777934763      -0.842040642823002     
 -0.597842358311985      -0.725565830770924      -1.510445381629780E-002
  0.515898087258802       0.580391219471458        1.78886893258393     
  -1.11900352246147       0.199385200671675        1.23946378581386     
   1.93426915685458      -0.230869005271864      -0.973400373074879     
 -0.269140604203618      -0.501829801271253       -2.15778369641268     
  -1.32655868394728      -4.327009233520331E-002  0.127227876020070     
 -0.168295879018153       0.278434408043908       4.987662272275843E-002
 -0.482011213030652      -0.871121777762213      -0.953744739469911     
   1.08862672701112      -0.168707668433599        2.27747811781271     
  0.370356742227578       -1.55694043266132      -0.444936838631347     
 -0.961475882927481       0.487111795339974       0.340073130842656     
 -4.823099877512652E-002 -0.682993492018884      -0.437656880458890     
 -0.105473600372567       0.993515965597964      -0.254720249547962     
  0.845335499042909       0.703048849373045      -0.126975249442436     
  0.535215015043634      -0.331631187973976       -1.89453380508710     
 -0.430417116859337       0.998038328860483      -0.495077490192669     
  0.326962168701801      -0.429671907553306       0.797575997584504     
  0.886792044736025       3.168749330666652E-002  -1.55587633760289     
 -0.552696055890666      -9.901213390670520E-002 -0.593056142224649     
  -1.19896079613063      -0.219768566475531       0.631380929019854     
 -0.331484830929155       0.838202986127933       4.570767293583063E-002
  0.391731650515077      -0.895990857260383       0.120561285475110     
  -1.39660601904062       0.716698982788024       5.471221180414651E-002
  4.161359999676538E-002 -0.175423505629220      -0.836663917483661     
 -0.412595403877352       9.380493874792432E-002  0.913744834167527     
 -0.460447696638075      -0.763620165455585      -0.340392404067679     
 -0.505179018345601       0.612928467073643       0.423383164024328     
  0.541710438966582       0.173433161642212       0.528287217299776     
  0.965124922822361      -0.634336821160292       0.170518694537335     
 -0.549784975281896       0.196136002279961       3.625889236390371E-003
  0.988687042439828        1.29278381615662       0.638158477966733     
  0.654923761149734       2.554865965082269E-002  0.740895762669342     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -57.2171214310471       -57.0590379984573       -26.1374809504733     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -1.556090785587515E-002   14.2922901728858        31.9553280112446     
**************************************************
     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
--------------------------------------------------
  5.945768753968275E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14872571344430       8.821612288567597E-002 -0.298696102222926     
  3.187975643195071E-002   8.31464252195359      -0.302050532463269     
 -2.344252368002099E-002 -2.420835523414466E-002   7.85832942158954     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.477588889931928        1.63547317246397        3.42831058658593     
   4.51815117517177        1.62353417749873        3.33916649428846     
  0.354921458250952        5.78646035016959        3.31355865741248     
  0.659368495789469        1.54727268788373        7.30788857651948     
   4.52804753189857        5.42986886243318        3.45321223205958     
   4.45861855270267        1.72393453404717        7.28231969684630     
  0.461173648690636        5.90362070543937        7.02950216301080     
   4.80630813612152        5.84103172209753      -0.196856778276299     
   2.50676657080395        3.71556623633987        5.46827034217351     
   6.63932041202414        3.61172659376441        5.26997814207438     
   2.69826106849239        7.70220061285355        5.07361668774077     
   6.46851252228555        7.90733518466752        5.24584447959727     
   2.58083492263014        3.82879640940222        1.52260785066244     
   6.90936728473414        3.72952112184158        1.18193330559283     
   2.57665948920106        7.88927204636774        1.24774777784745     
   6.58606092649886        8.20164428827661        1.23095540552513     
   2.85654043190355        3.50130957400713        3.35427332501388     
   2.79516899300519        1.93598603593417        5.82558117853976     
  0.614357715196790        3.16486553887819        5.22826895132770     
   6.23475197140282        3.50691260523332        3.46968363332769     
   6.23518937566990        1.50988299564557        5.87596090014362     
   4.37724018172473        4.01174240922379        5.62062762422619     
   2.44676111768141       0.144166183163472        3.75293431350096     
   2.12832183217258        5.52051410067052        5.04530552100409     
  0.476704544416039        8.15792651848406        5.20645862082101     
   6.38498071734984       0.198451551801054        3.45597736004358     
   7.07972386302723        5.83730914994278        4.89469282628704     
   4.62459274289893        7.41640844888947        4.87574673081370     
   2.28166569767123        3.77774939171959        7.50227397029006     
   2.22874774127546        1.40004731375662        1.25748621831369     
  0.663612985531252        3.74596657778934        2.01807606942594     
   6.85542886200269        4.15919132763059        7.12667018540254     
   7.14037095501860        1.91829930207552       0.842091582012474     
   4.52856966595722        3.65783542959168        1.16815922856788     
   2.66664506507364        7.29669695487153        7.02415404796679     
   2.77486460578180        6.06737443416600        1.58585733430201     
  0.247962091860699        7.77955987150288        1.75513439579344     
   6.72970902250678        7.32886450121210        7.30109093187167     
   6.22812324747919        5.42432666164372        1.62819479935472     
   4.63120417226799        8.34324829674637       0.916144767238796     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.907798575950     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.445817551915637      -0.846551490385357      -9.823075656600408E-002
 -0.377391809547489      -8.959715489642897E-002  0.301671556264855     
  0.133105511018319       0.601196482349407       9.213261233796884E-002
 -0.122892309702647       0.569046777636830      -0.556730202896867     
  0.398673249905878      -0.548796943713867       0.355261056821572     
  0.120661011826223       0.992472472314013        1.44766055646654     
  0.861512820022002      -0.335004125710587       8.708664598085848E-003
 -0.801474017502721      -0.442617991904501       -1.12930828208053     
 -0.112798943964018      -5.605431701897024E-003 -5.000527854907234E-002
  8.483758262214174E-002  0.549674074931082       0.860170029540029     
  -1.10143908773483      -0.166910557067004        1.88655391168539     
   1.39135815807044      -0.299595941144541       -1.20590165164332     
 -7.528347949311627E-002 -0.474907491053061       -1.00369444333453     
  -1.42649967132802      -0.446944473766653       0.100902655923446     
 -0.215659271963198       0.291797593164473      -1.357362837003082E-002
 -3.713963844968157E-002 -0.612229639611715      -0.382311473132843     
  0.727701286721942      -0.200393868712878       0.966197307393990     
  9.928711460498277E-002  -1.95150011489969      -0.604395331239650     
  -1.00867228743559       0.342592917301423       0.580666570330958     
  1.837918109902656E-002 -0.912536872361868       9.569448119092733E-002
  0.202978444669423       0.783679131482803      -0.544813264298477     
   1.04841431220012       0.609640731365860       2.040142802310163E-002
  0.631241971741776       9.591091651775525E-002  -2.37349458335380     
 -0.546469959252595       0.908975481127216      -0.519191765058479     
  0.334010222290897      -0.399393430386487       0.948309219578156     
  0.177044203715882       0.437203710466696       -1.46066267154154     
 -0.391224076607015       2.629897226165795E-002 -0.252018379510126     
 -0.838958714118320      -7.005114131224753E-003  0.534683022853969     
 -0.969055202269273       0.660642741591964      -0.623734781534103     
  6.108541640522743E-002 -0.129138288412265      -3.611972162570037E-002
 -0.602954435887536       0.916154463286422       4.194797069657846E-002
  0.244601466597676       0.118496184370559      -0.724955456175914     
 -0.406832663566828      -0.405676908387111       0.684852891229508     
 -0.361468994129809      -0.865411337585674      -1.007974903068262E-002
 -0.499363014793896       0.694492373979413       0.527304370417063     
  0.494248733992851      -0.553186374056891       0.775436954424992     
   1.23976168633682      -0.811948817719325       7.805745149169138E-002
 -0.446959376850557       0.294273935866661      -0.242760888591168     
   1.08164165596191        1.59723817651393       0.724552985448616     
  0.550900397629758       1.652206322466035E-002  0.797949863610640     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -60.9551831138479       -52.0891755262506       -26.3784504640148     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -0.994259816506597        15.6438312334640        30.1687862170940     
**************************************************
     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
--------------------------------------------------
  5.945768753968275E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15466545630124       9.068385272579604E-002 -0.290408614111776     
  3.195861943824289E-002   8.32731671571054      -0.312696488202865     
 -2.346210401399167E-002 -2.422857522781784E-002   7.86489307986578     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.490670941684091        1.63710137639449        3.41857367057479     
   4.51844024267777        1.62534046785292        3.33823185017384     
  0.348130020416214        5.77856708406085        3.30596619459721     
  0.662708650708392        1.53041379862986        7.30882476790782     
   4.52707864924241        5.44361887531571        3.45033844610813     
   4.48274172979846        1.72057892047361        7.29971505352610     
  0.447690593750006        5.91829826659847        7.00942635366571     
   4.81598985339857        5.84658411718737      -0.190815625114478     
   2.48924918436784        3.71649589953339        5.46824275722745     
   6.66694762406076        3.62195324398118        5.30000458635357     
   2.68402098441894        7.71923631108012        5.06716414553020     
   6.48806962547862        7.91284481636621        5.25600430911011     
   2.57897568171124        3.82392344383719        1.50797418963649     
   6.90893330342661        3.75695826759615        1.19214257081611     
   2.59050700735725        7.88864546770730        1.21532734396854     
   6.56744399408341        8.18100701976081        1.20061203356820     
   2.89918028532082        3.51380943192035        3.42766077254319     
   2.80772139000149        1.94516097483651        5.87982153467772     
  0.588076170218117        3.18548829193988        5.24386928738413     
   6.23173960786828        3.52750615074898        3.45456963933116     
   6.22530372146018        1.50771337094762        5.91301035205054     
   4.36408887526825        4.06699439308660        5.59193509801743     
   2.44312039613460       0.122685287475290        3.75917118881586     
   2.07200281975762        5.54763739643448        5.03506725915132     
  0.509928823020465        8.16963135014289        5.22461929503785     
   6.45890680586063       0.157481863026220        3.43403774419816     
   7.04747036403080        5.85430989103000        4.86029057351568     
   4.58263507975101        7.41536485503077        4.88877614538988     
   2.36255513008366        3.83142337151671        7.57299837972466     
   2.28452838920742        1.34892461891909        1.26162051318815     
  0.620978837804815        3.71845229428747        2.04706898900463     
   6.83668530462650        4.12955960703898        7.11823021215577     
   7.15374693046319        1.94876447599014       0.885186425151678     
   4.51530477037382        3.67576266276337        1.14187381902386     
   2.64801304160073        7.30206349948465        6.99372342460465     
   2.79303626698255        6.10826616885775        1.56295894264045     
  0.242026850084752        7.80983046731341        1.72943921919188     
   6.71349149591497        7.31055731519674        7.31353810827678     
   6.23668669525895        5.44996479650899        1.61822021884752     
   4.65408547542940        8.34544978986059       0.909911300143036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.715062956588     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154311489650970       -1.08601682896723      -0.223582766931425     
 -7.855833351517699E-002 -0.172779640252298       0.305289535432197     
  5.287981473172820E-002  0.841702405408212       1.260399226721846E-002
 -6.125988131570995E-002  0.501987636444435      -0.254385325744961     
  0.465795792693583      -0.550969905883309       0.511385789865764     
 -6.555028029305002E-002   1.06346952564803        1.65550442045654     
   1.04384205691470      -0.281674122286465      -1.817945305860785E-002
  -1.22405862619708      -0.597255082028791       -1.36070800696652     
  0.331044443553422       0.439024839916410      -0.125189513382662     
 -0.337553746377628       0.450011379006215      -0.167625969861708     
  -1.11880264787453      -0.296101450284112        2.05186579883025     
  0.813620777559905      -0.305955547571019       -1.41072334715012     
  8.352680581819599E-002 -0.404830619558543       0.400454841411229     
  -1.51366312473013      -0.802700535944707       0.104330020622139     
 -0.268175488786479       0.164960587812911       4.069665351194659E-002
  0.681556400194828      -0.393058917457124       0.234054555035724     
  0.290429565297253      -0.309984385346714      -0.179735776889639     
 -0.264000311708359       -1.69721163619131      -0.748417192139459     
 -0.844792516859661       0.187561585099107       0.720945807129344     
  0.100262390917384       -1.02693343574442       0.605974640008066     
  0.553422265011638       0.441792190739805      -0.843313078477262     
  0.972769337594964       0.467299276796408       0.258434234354389     
  0.663259987586191       0.350782242654213       -2.40935616146260     
 -0.497016329246084       0.490909578693808      -0.383398151737182     
  0.227663967325490      -0.320627361283130       0.995747198209711     
 -0.401382766191049       0.694640955448370       -1.02289464820352     
 -0.229014097941917       0.184016112251319       9.010932401570798E-002
 -0.299770063258260       0.184403667383858       0.422933214770191     
  -1.48395148828307       0.509029694427351       -1.68348570481999     
 -0.278307198711633       0.886548062957429      -0.233700204498631     
  0.201638128000050        1.07418950452564      -1.695063205105080E-002
  0.397575044827555       0.371942310163039      -0.395428837002522     
 -0.378934022496138      -0.615355394153478       0.403755553776095     
 -9.055173867481695E-002 -0.894065480325013       0.311405648430659     
 -0.465648330281731       0.686239219335211       0.737151146718823     
  0.498515024907887       -1.25934268752261       0.944787392460952     
   1.30687131433231      -0.888402929945689      -0.158960978184518     
 -0.270157267542361       0.333493181141112      -0.628899086884483     
   1.07800017254590        1.56825750280820       0.710189899401550     
  0.245795780875543       1.292332759856295E-002  0.743525799949902     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.4328729019262       -49.4895186424773       -23.1129148389854     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.01516118521533        16.9276290445151        28.5715654033791     
**************************************************
     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
--------------------------------------------------
  5.945768753968275E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15150786730109       9.861774816843610E-002 -0.216724262344144     
  3.220995183133567E-002   8.37941916028025      -0.331940710187244     
 -2.357821759716527E-002 -2.434848206655867E-002   7.90381631208626     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.571789482655645        1.58861939089024        3.36068446302718     
   4.50014287763902        1.61611434049304        3.37693767765374     
  0.283921955191574        5.74827547605863        3.26763201513461     
  0.704790316868508        1.43285482391218        7.30859738146939     
   4.52930643904926        5.48756295912800        3.52126102503419     
   4.61826583923143        1.70272565509202        7.50866676152762     
  0.402638140846444        5.98132497305796        6.89586817716618     
   4.76054203656475        5.79489597237622      -0.176829775229090     
   2.43744679218662        3.75451327352968        5.52882388603156     
   6.69583907549015        3.71481521366045        5.37397278145668     
   2.49501257028492        7.82350075994148        5.16997058440682     
   6.56546628151976        7.90020971059407        5.16712546922108     
   2.54037283802513        3.73460451238119        1.55729316977860     
   6.69397508654586        3.80993348295586        1.35043449343013     
   2.61855229182124        7.84918115973501        1.07701854152091     
   6.69517417782908        7.97256314331490        1.16038876484739     
   3.00262681884144        3.41126424192796        3.45747011492882     
   2.70837559990934        1.67638789870006        5.97715047622824     
  0.496701281299749        3.27472697713099        5.52996132587993     
   6.33150467036907        3.34359192675013        3.52691009730893     
   6.34145272931012        1.43582988535764        5.80253951608450     
   4.40501719802861        4.49324777138568        5.66821525761376     
   2.63385261864116       3.801971455434842E-002   3.43974809421649     
   1.64824012815157        5.65298186417435        4.99046375451514     
  0.672073941138457        8.11795997651397        5.53233622920223     
   6.66547948975821       0.188557711806385        3.30770270842134     
   6.75083763406991        6.11099567439193        4.80815130832504     
   4.35581866494084        7.53392294696806        5.09150466276126     
   2.17499077758321        4.33180492826156        7.35339793383313     
   2.47344945068352        1.59819312903298        1.15616997381955     
  0.757346828832682        3.76634602125086        2.17871790982054     
   6.83001148391142        4.20092051069267        7.32584387299184     
   6.98770799508055        1.83809215054338        1.18849060965092     
   4.54068027144185        3.51888582012658        1.21068285240059     
   2.47556803251029        7.51489940138044        7.19820882397086     
   3.04364064316573        5.87025647084269        1.78413029536197     
  0.460819685118545        7.66480248797463        1.31538702281962     
   6.54353592045135        7.36292797786429        7.14679711846416     
   6.41204114300071        5.93588727990923        1.72656721791713     
   4.73512601565690        8.28473165462081        1.05339805013036     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.493292422929     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.567875776066340      -0.295148769448864      -0.440659343387844     
  0.721408783787429       -1.32084718120971      -0.133625279810189     
  0.197237679991769        1.22048142810523       -1.13908761701867     
 -0.462586159492027        1.46409265016882        1.13155740482811     
  0.357825534327006       0.688960422373639       0.613094106268983     
 -9.367871802803789E-002 -0.783676951269022       0.187445440233884     
  0.528225332614700      -0.736961686662446        1.74730617277776     
 -0.954365791369882       0.113909574884996       -1.12665881699819     
  0.368827343434691       0.595390512836151       0.521171825576971     
 -0.390655270838882      -0.298246683693935       0.633170173424390     
   1.85777368885894       0.202832089773179      -0.258113592575854     
  -1.27479520867691        1.59593402656405      -0.344389806328067     
  0.806422674900721       0.215691462251854      -0.857649344739723     
  0.194170207044996       -1.09415254283471       0.296067308093518     
 -5.968700636287437E-002  0.683474135075234        2.61058427717222     
 -0.299787842888486       0.609537375203369      -0.127030081358812     
 -0.242535866369087       6.419051015003947E-002   1.16805984122492     
  0.624474786458217       0.444812655789105      -0.378632041738711     
 -0.657245348270851      -0.627321932287917      -0.843880759474790     
  0.220825491987565       0.869779842813683       0.107531105601387     
 -0.324642830691974       2.710582085355900E-002  0.375239159502669     
  8.674258002530699E-002  -1.35818100463738       0.146207498763558     
  -1.05892280006533       1.786622642242703E-002  0.123068216974009     
   1.78401673534778       0.219722570454591      -7.921854181234228E-002
  -1.57266311130646      -0.219141684898260       -1.38771465202031     
  0.469523377013423      -0.324539315578590        1.10618431730200     
  0.789377822313170       -1.00192518541747      -0.444071903337115     
  0.222601217383984      -8.491822567685024E-004 -0.218210326709782     
  0.467865048084827      -0.859211731102027       0.529526841339278     
 -0.479377097535848       2.652265259805794E-002 -7.415479220613334E-002
 -0.988156402855217      -0.124736239693934      -0.514408846244900     
 -0.269993519782013      -8.083394100167509E-003 -0.737156008278352     
  0.243523410524207       0.443866698520728      -0.614000244732748     
 -4.952106787699884E-002  0.331729588295609      -0.178842893524783     
  0.326504045717297      -0.367975585630339      -0.154916734987844     
 -0.433056285881883       0.185972741766850      -0.734903758305477     
  0.545051440836733      -0.108273666161082       7.735431817859813E-002
  2.132844458588327E-002  0.663614655366195      -0.195005520652336     
 -0.582140810076230       -1.39972229164153      -0.113561201160939     
 -7.052340116739948E-002  0.259372019754726      -0.277838936425093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -67.5928076395018       -77.8222921680388       -55.0170984904931     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.88842547160033        16.3264224532710        22.0754305519067     
**************************************************
     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
--------------------------------------------------
  5.945768753968275E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14437723163106       9.920653446901417E-002 -0.199854947299824     
  3.219560378864451E-002   8.37922209719606      -0.327359525760052     
 -2.357687242497794E-002 -2.434709294965276E-002   7.90336538767707     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.579481395019089        1.57729852531740        3.35202569633120     
   4.50087045110663        1.60660892990068        3.38458257309115     
  0.276700807309465        5.74803609470769        3.25572703786083     
  0.708305162039134        1.42725333330825        7.31326080216351     
   4.53154352621013        5.48965666637574        3.54176747662250     
   4.63027789898320        1.69706909059177        7.54104140798985     
  0.406262659484088        5.97744342567065        6.88641079109544     
   4.73882197868369        5.77738607953243      -0.177753327756713     
   2.44404451665415        3.75843185817729        5.54605027518054     
   6.67369265335698        3.72036813466528        5.37145008331520     
   2.47894373265039        7.84216764845604        5.18577534741251     
   6.54747489824561        7.90507798564232        5.14210001125807     
   2.53574945009569        3.71809546743191        1.55764768273193     
   6.65015259969236        3.79570675810477        1.38959245220134     
   2.60898959690498        7.84738899376116        1.09389352575515     
   6.73820386437465        7.94408449788733        1.17679394433907     
   2.97189263311932        3.38583358268836        3.43648429261613     
   2.70092610940382        1.64516228500990        5.95735716093563     
  0.520465348377323        3.25516297960742        5.54261815197684     
   6.35130245782122        3.33170084618718        3.54707709780154     
   6.35818769433494        1.41720495418952        5.77388160696616     
   4.41844504040198        4.50448790771197        5.71340668346035     
   2.63670101240177       2.520298900428627E-002   3.43196770269482     
   1.66206527010323        5.64292161514568        5.00053712810485     
  0.609419875295294        8.07494054558803        5.49831785727855     
   6.68390170639520       0.194961853003926        3.33535354315895     
   6.72157908908214        6.11372421779073        4.81084442237561     
   4.35247467013106        7.55635887528279        5.10328239149419     
   2.09266514093509        4.38341320841394        7.30386934083725     
   2.46131785653003        1.66491201951021        1.14463502513448     
  0.767483888738961        3.76959920579343        2.18077095423966     
   6.82886421217021        4.23381710072171        7.34795224549298     
   6.94659017096676        1.82438902481933        1.21636540611073     
   4.55028032548711        3.49591278676448        1.23288027370616     
   2.47772007618576        7.52438191320441        7.25834482224368     
   3.06848753181678        5.83546101045507        1.82284121248863     
  0.500047873535831        7.61962130948906        1.23485338355161     
   6.51681815720675        7.39265912443287        7.13453843104791     
   6.40866523813318        5.95638152972207        1.74849131091785     
   4.73453232962246        8.26864408199469        1.05921445274238     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.269585143316     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.510515981658907      -1.548852728671125E-002 -0.166750634528439     
  0.677972892607925       -1.33060424263097      -7.938097049656422E-002
  0.445014333456178        1.10033444419489      -0.785036744705220     
 -0.646731095890937        1.19078531143309       0.689079757567377     
  0.229531949038825       0.737439104309621       0.617756342978548     
  6.311463419743338E-002  -1.09748783458670      -4.371967661137125E-002
 -2.322644210948889E-002 -0.474813787727150        1.76404917071680     
 -0.623513766288549       0.498393385641976      -0.881348481636947     
 -3.181733988435792E-002  0.568270087198470       0.147361942486815     
 -2.991242921907299E-002 -0.253575158738824        1.11078338436167     
   1.74872889431312       9.560912090651640E-002 -0.283319100206632     
  -1.04998024200968        1.55709842014679      -8.324867917490555E-002
  0.812776309689547       0.332099434053683      -0.696004345094085     
  0.470189281407611      -0.887940582538713       5.381647475095189E-002
  0.180828115083571       0.610316601973915        3.14001777612709     
  -1.06615509143634       0.799457770454634      -0.408915540737036     
  9.141725697066139E-002  1.485635380850328E-002   1.62510194558426     
  0.627498582281029       0.485961527905234      -0.197663508201861     
 -0.796546832082429      -0.673283293216906      -0.980262096945829     
  2.798926518223257E-002  0.887766390408118      -0.189439543418278     
 -0.531972002247543       0.403698144600279       0.579639599608833     
 -0.109725896585071       -1.58825881183714      -0.152666217438712     
  -1.15423713061730       0.119044146920917       5.589838742932701E-002
   1.77159509095384       0.253791238256962      -0.489561959252334     
 -0.786447658895898       0.149078452208857       -1.02430262706945     
  0.551142744191771      -0.581852988961826       0.681112187908119     
  0.833098982891666       -1.23826201673212      -0.580567966976352     
  0.110076761276508      -1.845256898317016E-002 -0.253021387232772     
   1.14895909697168       -1.18099767543436        1.03847040447024     
 -0.450541781822791       7.538708855177839E-002 -7.679705487097782E-002
  -1.14389995186289      -0.143019941677384      -0.547335385108729     
 -0.414743608173992      -0.236619436023119      -0.666082590911735     
  0.371028838079043       0.331090482839696      -0.685425178587000     
 -0.191458983771358       0.417533000485913      -0.278154201320377     
  0.228489920162321      -0.369596572837788       -1.35706042785607     
 -0.590364542164905      -4.992643500583459E-002 -0.897956036695969     
  0.510977475620402       4.274397172783672E-002  0.378246109313309     
  4.998587148095599E-002  0.538450763697361       0.140986199366724     
 -0.586960235232909       -1.43535386080714      -7.922904109541516E-002
 -0.223708392134606       0.368438338532014      -0.135854349028044     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -72.4480535812685       -75.0645587217819       -47.3924569574117     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2777036092347        14.4620559936823        21.5573945531815     
**************************************************
     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
--------------------------------------------------
  5.945768753968275E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13635844172186       9.902627349432803E-002 -0.181060524993928     
  3.217558096686652E-002   8.37656665802324      -0.323951308248739     
 -2.357491583925233E-002 -2.434507244526311E-002   7.90270950713453     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.587099949022512        1.56589857702786        3.34315022034145     
   4.50170976499461        1.59346284334905        3.39065559723993     
  0.270568959313121        5.74752091903206        3.24189272711152     
  0.710157376679421        1.42207426347879        7.31806374191033     
   4.53303247961097        5.49065822751187        3.56287366397313     
   4.64066583961588        1.68727192741791        7.57267002548644     
  0.410650619083197        5.97050682987990        6.87794951622034     
   4.71551103401729        5.75870843990335      -0.180887016590576     
   2.45040958243079        3.76121452865065        5.56515567611234     
   6.65366387511999        3.72351545820670        5.37631371418745     
   2.46934824230325        7.85727160877026        5.20233059736696     
   6.52566200674957        7.91376865108682        5.11829394979823     
   2.53496037541703        3.70082141573257        1.55148251008511     
   6.60895893008896        3.77729926477777        1.43134675811759     
   2.60238480410211        7.84361391064923        1.12689917639289     
   6.77574037366575        7.91731209451119        1.19350364098382     
   2.94998318217669        3.35880823207580        3.43683467953662     
   2.70351222718220        1.61736859054855        5.93554070478142     
  0.539090729605044        3.23077135241094        5.54088758241149     
   6.36969539144444        3.33575404630543        3.56351207595397     
   6.36438124709300        1.40249846838258        5.75613114839714     
   4.42656308965788        4.48404143852828        5.75810564727696     
   2.65245454113890        8.39032525029966        3.09949208623814     
   1.69934941428121        5.63389308479803        5.00335165473076     
  0.536747353219233        8.03605823916540        5.44849634989254     
   6.71053533711499       0.196530287726313        3.37095495115551     
   6.69645553542627        6.09400811597816        4.80847942390154     
   4.34983513563974        7.58062898298800        5.10962747644341     
   2.02768418592885        4.42033242712102        7.27387431943378     
   2.44409072572220        1.73620708821255        1.13763518768878     
  0.753303912178918        3.76991389215925        2.17783156924968     
   6.81994690983478        4.25761347798630        7.36093415413231     
   6.91346468683204        1.81010429914903        1.23520873620108     
   4.55313968647478        3.47758077589230        1.24613646428992     
   2.48923247738231        7.53436717564028        7.29722940775680     
   3.08723934743741        5.79811672342404        1.84912971364519     
  0.544371204389540        7.57348306698485        1.15941099899560     
   6.49131374342000        7.42139631940835        7.13131684459457     
   6.40203112991561        5.95992395257616        1.76775500236454     
   4.73723591891284        8.25080554210714        1.06054999266608     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.186834610038     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.485342849243508       0.276237760012577       0.103397542869587     
  0.653040751258828       -1.28074024717969       2.360346613608448E-002
  0.643596858962599       0.970163292900942      -0.438132262132738     
 -0.804800868952445       0.914277968171365       0.264955828598820     
  0.111470366943489       0.715566700400182       0.630263882870022     
  0.200774029030920       -1.37469531075908      -0.282078451258412     
 -0.546101902090656      -8.413167370593869E-002   1.61336782872280     
 -0.310855467041324       0.856722164932726      -0.609288298953054     
 -0.308386763656233       0.436761749078679      -0.262904597547590     
  0.189995146249889      -0.167470527595077        1.41196322764993     
   1.41837745141392      -1.727719800214146E-002 -0.300644338680800     
 -0.746042850768543        1.12359202063858       0.123768860588484     
  0.640487026182426       0.561387638201700      -0.349265346655648     
  0.801556931454986      -0.651106279062172      -0.164621353609514     
  0.330794007972816       0.373622673610073        3.00465336621762     
  -1.55390979913893       0.936427211052956      -0.665153864636597     
  0.261773725561148      -7.429435044505533E-003   1.68233044559419     
  0.522850871176782       0.530251761705440      -1.777261935105463E-002
 -0.769922528398791      -0.667229127024134      -0.992563228084764     
 -0.210931720833848       0.760140425940333      -0.366396867063428     
 -0.675012636231096       0.726832174011954       0.701071857895475     
 -0.277409351416862       -1.67359476736349      -0.433919053078029     
  -1.09258662183279       0.212845219401557       2.368405986530236E-002
   1.64962171006971       0.269931442133595      -0.736139035726720     
  8.666316151185344E-002  0.422986477328822      -0.637752623483691     
  0.478751316767250      -0.761958981431091       0.259723243539598     
  0.795644804198962       -1.04967332354555      -0.540851055444162     
  0.158792514923145      -6.780931607261068E-002 -0.331579583823835     
   1.70801265522694       -1.50239742918503        1.47099800502331     
 -0.398919174223858       8.946620044500994E-002 -8.520101268814752E-002
 -0.971612644418117      -0.154933858856517      -0.604437608666396     
 -0.488359708362382      -0.419582468766623      -0.624874495155539     
  0.441741271082092       0.311417028276721      -0.696356051109506     
 -0.282552475017951       0.449658451817074      -0.274764312066534     
  0.177638758782391      -0.291368828638020       -2.00674212092009     
 -0.710730544019742      -0.338580158337760      -0.968773040319088     
  0.326257531223048       0.204491575583912       0.672837332147817     
  0.114567459942112       0.392616472407876       0.319346237450418     
 -0.604313644833090       -1.51447808750730      -2.018687610441188E-002
 -0.478150421562910       0.502038898027611       0.103371989968206     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -77.3666156114207       -74.4068067015318       -42.7960867287021     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -14.7326487386742        12.8489448998416        20.0005747301794     
**************************************************
     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
--------------------------------------------------
  6.010734386531277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.12862724743495       9.883100276966357E-002 -0.158959666105948     
  3.214794135283873E-002   8.37153556022828      -0.320958826662680     
 -2.356711411116824E-002 -2.433701584659937E-002   7.90009423626225     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.594042076592549        1.55393027202368        3.33434369590636     
   4.50474059440755        1.57734476857448        3.39683153672182     
  0.266676114602748        5.74614370729694        3.22788854229221     
  0.711165083774628        1.41843122991336        7.32125442940885     
   4.53535597752576        5.49059331390357        3.58588818751008     
   4.65068446464521        1.67439779620467        7.60266171742043     
  0.414596638311232        5.96390022773606        6.86959762914819     
   4.69169009014583        5.73959632550160      -0.183992442501429     
   2.45776664968909        3.76214706612285        5.58013343919133     
   6.63488475528505        3.72660957104677        5.38903256802976     
   2.46633544995205        7.86801232041013        5.21642040728851     
   6.50076573232028        7.92372279523485        5.09654837551797     
   2.53609873122117        3.68480450041286        1.54274327560166     
   6.57355239177659        3.75684776498753        1.47751721234115     
   2.59768485826146        7.83854528315262        1.17357853651626     
   6.80642080324678        7.89134348367331        1.21131340027405     
   2.93399635647252        3.32898259450383        3.46005673492852     
   2.71414030433444        1.59979921166184        5.91517928355694     
  0.552060896333387        3.20286631208066        5.52534518390706     
   6.38586566444055        3.35434227857615        3.57315406543341     
   6.36355287917924        1.40257191455260        5.74895947204261     
   4.42870920875384        4.43678004435350        5.79793613325426     
   2.61798761115864        8.37631269691985        3.08928963694544     
   1.76190556125083        5.63068934148918        4.99636210454093     
  0.468762041787295        8.00169397030366        5.39035386077136     
   6.74462000335178       0.187207854509703        3.40678355489225     
   6.67732236129975        6.05685042542849        4.80471056847520     
   4.34876929772691        7.60247978098967        5.10916047008207     
   1.99004791247110        4.43995479688055        7.26876351022814     
   2.42099677673593        1.80832421626130        1.13347971944604     
  0.720957740896422        3.76405250768271        2.16380344864702     
   6.80977588505640        4.27007769220346        7.36296997212157     
   6.88788118274326        1.79853422701758        1.24632670871523     
   4.55054106666631        3.46486110420566        1.25524876181595     
   2.50618511316949        7.53980674797923        7.30663115545616     
   3.09429710128748        5.75138138553187        1.86285946465979     
  0.588863220887913        7.52296359204326        1.09395026376025     
   6.46928130521105        7.45419117847225        7.13728243206117     
   6.39016977576206        5.94145786656026        1.78388717572296     
   4.73695095101167        8.23431105094692        1.06258047889575     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.373767633879     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.455682710158266       0.640533254504523       0.361439833649365     
  0.589314524342093       -1.09237684681787       0.179545468802973     
  0.825364072024972       0.747064872289562      -0.158864729187768     
 -0.906189252128985       0.737779108849702      -9.643300809602695E-002
 -8.557812717203060E-002  0.597640264566638       0.586576612761579     
  0.284850886764937       -1.53256537772958      -0.535239811682132     
 -0.828649464604873       0.184672770552841        1.31934477204095     
 -0.113484592520422        1.08147659794993      -0.358795580585382     
 -0.473069447048763       0.250608629826702      -0.580640740081540     
  0.325358844976484      -0.115487522950812        1.51081394082358     
   1.04719471447633      -0.152500568923700      -0.283574362753419     
 -0.410441835779232       0.611048736314815       0.361464126350886     
  0.377325036667723        1.03344218305030       6.724521743437131E-002
   1.11761508088104      -0.405856176758621      -0.360766706049309     
  0.443202285697975      -3.336235312676993E-002   1.89549430135436     
  -1.83648513174892       0.989791830422820      -0.861379201014630     
  0.334727759384788      -1.836265450494455E-002   1.50670683682686     
  0.373690037867253       0.543767705896477       0.142052345361001     
 -0.636533353399467      -0.567175556123096      -0.900325272461614     
 -0.454415254645095       0.542873037346921      -0.365000737050731     
 -0.767518558710847       0.814970567635313       0.695098376362607     
 -0.360396445731309       -1.60210722929065      -0.649177322544554     
 -0.904725388650014       0.281429048369453       7.695979966763367E-002
   1.38297819540398       0.256856180126393      -0.760595607411702     
  0.803971992557781       0.572041774248350      -0.275979341453942     
  0.273898932491070      -0.867791927292124      -0.149860667956897     
  0.710563271619196      -0.591531351215276      -0.385741611283069     
  0.361425471146589      -0.114513363140973      -0.458295245134740     
   1.99399619993872       -1.71355302678228        1.56702267532284     
 -0.339622134965932      -0.308206886276251      -0.151223557223923     
 -0.689230559788350      -0.116689063615724      -0.569966825254780     
 -0.516051631833202      -0.507845389774321      -0.611594634568093     
  0.458277394954798       0.234942431662932      -0.649542429531251     
 -0.286754462461392       0.401933760200759      -0.224765499615145     
  0.180593198554215      -9.068940954276450E-002  -1.72883771070808     
 -0.734715641010504      -0.418385805736649      -0.940648350220316     
  2.203439672641707E-002  0.363256680264180       0.962770992252472     
  0.204448823055663       0.225682237251007       0.395100904918866     
 -0.584663261002626       -1.43242998858611       3.208587194960665E-003
 -0.726239723832169       0.586103305160288       0.418447644776142     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -81.5737831238992       -76.0237155684116       -43.4341885846829     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0854913044333        11.3181136810591        17.4859954433003     
**************************************************
     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
--------------------------------------------------
  6.010734386531277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91250007006820       4.389640774268792E-002 -4.348499329744812E-002
  2.906989252124221E-002   7.88280764709024       0.102017092629169     
 -2.435747466408025E-002 -2.515319627542358E-002   8.16503642783253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.546709010422331       0.609393873897997        3.03832260032204     
   4.58117290679243       0.564769472226004        3.69799257583970     
  0.620862702803468        4.71589705027023        3.22799083689497     
  0.797232736570961       0.617839430093861        7.05528193860078     
   4.66018729465273        4.39796384413983        3.22392529348221     
   4.65296529812523       0.366897796248168        7.34182705214464     
  0.302249265633241        4.33123056338871        7.59445012617689     
   4.43696903685512        4.26728729286974        7.43118945579202     
   2.44772793654698        2.50170053165364        5.11582232292879     
   6.58386286714060        2.41027234245469        5.12896696319008     
   2.69395465838280        6.40800907762222        5.45311946160987     
   6.62980366722339        6.57537630968636        5.35007650830374     
   2.35884839606693        2.52601514538104        1.26438987197111     
   6.50082597549178        2.30985630469498        1.10276071202238     
   2.88245233875079        6.48869142599677        1.48355747333193     
   6.62355215608139        6.41287509492147        1.25156596084552     
   2.79541467465286        2.22843128803714        3.20739685325520     
   2.81430260465474       0.516138485233081        5.48505079568377     
  0.609738221578017        2.24022181810957        4.98401484064148     
   6.03800983125076        2.25245428278096        2.90526455606469     
   6.37106991983239       0.636042323995817        5.23134764653656     
   4.51763304538035        2.69328622944615        5.33160136766195     
   2.41743713296321        6.85342006815193        3.25311569897081     
   2.33860558517913        4.69923209809551        5.23927360158724     
  0.699177776296428        6.56489710735289        5.80121482014282     
   6.91550881137716        6.89747111332320        3.53578242414905     
   6.89633626205621        4.40542878494550        4.83597034617008     
   4.63080711552547        6.27806571279870        5.03663375382915     
   2.30816177792546        2.67771340831839        7.55771753369607     
   1.82469156992827       0.731018706249232        1.17361622011121     
  0.477099957485106        2.85515527355676        1.72283698239202     
   6.70742818134076        2.61671997342281        7.21137210185876     
   7.15963274809903       0.655204328339438       0.919772227737872     
   4.65885410167603        2.21951000570317       0.741655494668024     
   3.17718852813627        6.39720563718602        7.68590650204730     
   2.84452423676183        4.52899215771028        1.50435734869965     
  0.457221127738624        5.81168069325000        1.13407071410970     
   6.46390386241336        6.53820279935920        7.40731492619222     
   6.15595047736128        4.38580732368273        1.11856498858679     
   4.74534436192245        7.21700518480814        1.64219254038854     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.933051974331     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.690984715864011       0.658442072067161       0.680488620613963     
  -1.35742135456796      -0.649180380416525       -2.03740941142397     
  0.734513119609328      -0.399467254883365        1.28321082194317     
 -0.585397567875198      -0.470374903844327       0.900322448947320     
 -2.797794764342204E-002 -0.767919796286602       0.744914207507060     
  0.163398986377577       0.303665843926304       0.600750191761185     
  0.782028385377027       0.579984396908099       -1.37838277110995     
 -0.386342397238599      -0.504091794588894      -9.868010415991955E-002
   1.73273271009800        1.00532872129326       0.800234299251773     
  0.220318273932434        3.23501200103449       9.334396401346311E-002
 -0.779211133040702        1.77425556444390      -8.263576055712249E-002
  0.713450297690895       -1.66022509744858        1.03717599895149     
   1.72382470866739      -0.145319475097456       0.878959345686207     
 -0.414080130935897        2.02870202344919       0.118855801035144     
 -0.319244420683811        1.08316655311878       -1.30831832793514     
  -1.68972898924469        1.54807298270666       0.170049762900465     
  2.670228803567096E-002  0.810272839290243      -0.751723321648346     
  8.337136600562038E-002 -0.323335777638184       0.923502027317386     
 -0.955447651697286      -0.492647608025819       0.167741785463777     
  0.558975165882680       0.425708830824485       0.577058215520287     
 -0.152809248640093       0.134711170021304        1.48100523819339     
  0.406905667390715       0.517781026875868       7.114384784442235E-002
 -0.183424790693208      -0.839186705026499       0.170960634152511     
  0.243577443178313       -3.21595378240869      -0.614714659298985     
 -4.147954324686283E-002  0.422577672539980       0.128233351973946     
 -0.147272077558534       -1.58698244493252       -1.60786011643007     
 -0.994715629545539      -0.747117694188725       0.169424285392374     
  0.382403391019279      -0.417118606681159       0.247635454454097     
 -0.617458672341297       0.456812391145267       -1.17934068169305     
   1.53916020951875      -0.911817951410055       -1.64912526485315     
 -0.795358292188479       0.604111215577429      -0.524259226651097     
  0.388568741931854      -7.070162399075121E-002   1.12038056161901     
 -0.757291421983738      -0.851175187274699      -0.344837133947376     
 -0.660603302786422      -0.109074713920413      -0.683363703737581     
 -0.116539908191658      -8.656780708821347E-002  2.991138577869160E-003
  0.701789043329009      -0.927379955946631       0.434658791649882     
   1.11058475612901       0.865524715914062       0.585483129228389     
 -0.805940351688002      -0.588393446364212       -1.42864689626068     
 -0.639260583031380       0.342073503729928       0.429485659814742     
  0.231100395435118       -1.03997136373795      -0.143106014661360     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   11.5868942480431        23.1847397961011       -21.4291969308447     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   2.50519959870474       -4.94631411152279        10.1772351328247     
**************************************************
     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
--------------------------------------------------
  6.010734386531277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94150947495766       0.211888855119700      -3.026954590511427E-002
  3.010328494399890E-002   8.18017857642518       0.127146523368674     
 -2.378891972528174E-002 -2.456606751274129E-002   7.97444722065197     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.864501372802489        8.16654782015254        3.40232738811858     
   4.67324160506112       0.284871587923465        3.17349751984763     
  0.693642553415703        4.03680052157230        2.81033504734782     
  0.250063055187481       0.267675282731858        7.08903149209353     
   4.73714073752454        4.64128700703674        2.88327512044221     
   4.13630586437043       0.771153066120969        6.84910741881629     
  0.763808141231867        4.40222086583461        7.08890594727175     
   4.74346195396599        4.73071660236562        7.08018300961361     
   2.62752671988808        2.30652073451355        4.81731824545771     
   6.60139973670188        2.43690484417120        4.92787858051669     
   2.70132029872660        6.39627309760744        5.15682714448464     
   6.66867970333690        6.50512511367900        5.07182728554627     
   2.66908194525143        2.20859009240336        1.04285927565826     
   6.57651124700067        2.44028965180740        1.07317211860237     
   2.56692989977932        6.53461889591206        1.05644897684109     
   6.65256580889644        6.68622049983527       0.976553460834294     
   3.01334224089733        2.75382014302727        3.12280041715302     
   2.84715831128997       0.251620387735080        4.54032697506973     
  0.783021892604792        2.10917222695073        4.45439996647193     
   6.37442336076939        2.07582195368465        2.99814014599618     
   6.12351686067817       0.266318168282545        5.22293037156219     
   4.55466316386027        2.42615677253455        5.32073739651430     
   2.40019886611141        6.03655971954555        2.87159588327807     
   2.62214022406206        4.60793215886827        5.52107585528298     
  0.710956152204343        6.62184455511864        5.22850032204766     
   6.70156201479737        6.82801862692147        3.05526442312327     
   6.85308389677332        4.33166232909219        4.35068139457039     
   4.73522001180205        6.02936532860011        4.88576272728447     
   2.15483063420130        2.11728079329975        6.80323033265573     
   3.14363859584289       0.202232282898371        1.18824638226840     
  0.670840890948264        1.71086310236092        1.49336674842792     
   7.11144570811528        2.82681888532703        7.18868262007322     
   6.27553270239633       0.471223287459465       0.404216454654710     
   4.57057748655059        2.73797495084438       0.698429610637784     
   3.11820599743166        6.74467558924792        7.08120593505972     
   2.15365330845898        4.64577003616495        1.01523724648252     
  0.572397326422060        7.00304843931636       0.892940891449918     
   6.63983035273392        6.14007952619550        7.18671031188646     
   6.93251646202927        4.76283879931135        1.22431060180345     
   4.83948211132375        6.45689818855854        1.12345648300500     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.664732025027     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.35741987736247       0.458692452165998       -2.13385743208629     
   1.60744922352835       0.141058610586113       -1.52360906044029     
  0.189860078511909       0.189324650817982        1.21582142161925     
  3.769323863560937E-003   1.25448274790793      -0.362380450748092     
  0.332606895853288      -0.387934190864845       0.408846020811957     
   2.03513867465659       -1.53243958530265        1.36543058676959     
 -0.401504635040513      -0.468993782633030      -0.422953401344460     
 -0.533715177348903      -0.416066477244172      -0.123547769907862     
 -0.317726616081527        1.20435176844526        2.15533793025702     
 -1.372367135031895E-002  0.377351372955217      -0.307433389832795     
  0.474472461747094      -3.204592176110382E-002 -0.128064341317385     
 -0.255944822028577      -0.367221014215072      -0.569454430909428     
 -0.714993811894638       8.629794874244250E-002  0.586991838861101     
  0.403466558174676      -0.792867467779341      -0.117187372736294     
   1.07966338258151       0.382572544639308      -0.128640830477927     
 -0.312899193682099       0.455386394788995        1.63899064572761     
  0.358833395001969       0.404271825677069       -1.92480776268974     
 -6.246483351487674E-002  -1.11611518099532       0.878622354690352     
 -0.140023065508239      -0.247139182818810       0.355556904980247     
 -0.856008826713207      -8.368004041312950E-002  -1.01558763158159     
  0.957984680294665       0.914516761228003       0.351031178866741     
 -0.346896776552453       0.989322298370684      -0.188720902866577     
  0.492323437977144        1.05460160229051        1.90342379927138     
 -0.424014968508877      -0.770760008016488      -2.971228402256771E-002
 -0.564366698377760      -9.121436975334492E-002  0.866383344923791     
  0.159996755798407       0.653276934148892      -0.889381896300117     
 -0.586965563080697       0.199772534398795        1.29759748393344     
  8.374857014217801E-002  0.540016531705477      -0.157214115817969     
  4.362409717268145E-002 -0.261137504058050       0.617210928942955     
 -0.915806773874042       0.453547968220921       0.505321798605189     
  0.236721143047046        1.35143982471718      -0.712867892201802     
 -0.504742724475334      -9.901504491217049E-002 -0.856798816896895     
 -4.788678048451012E-002 -0.994655568325102       0.156765535975412     
  0.337722146104178       0.669667822911751      -0.145345015671121     
 -0.959157059505149      -0.301541242948522       6.603993631358650E-002
  0.574721045753315      -0.954784578291914       -2.15330191961525     
  0.450476437074852      -0.684664784525047       0.353321687029226     
  0.310655569391209       9.582319887379123E-002  -1.98045531499777     
 -0.142106376716932      -0.496844222431603       0.534203968324246     
 -0.692154613547783       -1.76246678538176       0.638112982160809     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.6275406259822       -45.3990645152274       -3.52679130216053     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -27.6373653827408       -4.02260269453841       -4.88804701899180     
**************************************************
     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
--------------------------------------------------
  6.010734386531277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14134979235609      -0.253260708681035      -4.593392940569738E-002
  2.953861545485488E-002   7.83522383313161      -0.115379780623720     
 -2.385485231019837E-002 -2.463415401466723E-002   7.99654893536929     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.524325407954472       0.275457892783334        2.67961842293637     
   4.66149793188234        7.50179285521483        2.57489342458745     
  0.662847791549649        4.09039773967685        2.79104211761026     
   1.12463742819725        7.75711921949524        6.51482728642601     
   4.77191772258832        3.63908440213928        2.68685291074266     
   5.28946987865166        7.40448336960864        6.40000683506069     
  0.715032003725041        3.86873309297263        6.83243403761244     
   4.73848274397815        3.68263678399270        6.71020299587775     
   2.84098703736892        1.70592732693105        4.64075584211767     
   6.70497615693719        1.62476955176146        4.57748769209983     
   2.80583361029505        5.63746857599723        4.75182277267195     
   7.00160417971689        5.52291821671063        4.71182681636674     
   2.71318235548697        1.83628561858119       0.711127738722258     
   6.84350652629611        1.61222037525618       0.572848982841508     
   2.50584988908863        5.80283635349778       0.865964728424159     
   6.66858775310141        5.51278199556415       0.690558884978988     
   2.60841490237630        1.75750260246148        2.73385217660087     
   3.44874190929398        7.60696794491442        4.80303832195171     
  0.909961040025903        1.46809845598035        4.83299688431713     
   7.08263787489297        1.87874193595887        2.75530001435148     
   6.49619114693071        7.44794141261483        4.17706628533297     
   4.78914220336113        2.16585924403844        4.69137598570830     
   3.28176662063638        5.46047885659763        2.82898789140157     
   2.40730938866352        3.78356532343400        4.94161760590986     
  0.916942929075987        6.40271977510198        3.97187043652848     
   6.52030440087141        5.15902684513424        2.94740232594954     
   7.12173420365848        3.57472991072184        4.99485490508810     
   4.81204312751436        5.38393647889651        5.16113516414600     
   2.87071271992667        1.62239222578373        6.75034361902413     
   2.01226412651311       3.873418736763985E-002  0.815237727016150     
  0.692644452246071        2.15330525202086       0.700789533179473     
   6.75267166033068        1.15149389559277        6.40127595354013     
   6.70618427913341        7.34994640780883       0.859602286655651     
   4.97058852790919        1.72559729197643       0.876119405553606     
   2.21946901082274        5.69021648618492        6.66871390295820     
   2.95293121385666        3.92016218367147       0.548493010463917     
  0.385612929072004        5.54349986109255        1.02880325300597     
   7.37307755197426        5.79934861507594        6.42968575206467     
   6.74016034958364        3.58453504660971       0.153897266802178     
   4.85355898687943        5.84985882934917       0.333219366068424     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.512325873191     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.369211133365434      -0.251651760584581      -0.269226597524795     
  0.977872931068306      -0.105848273368129      -0.201368472901678     
 -0.343246137798623      -0.737880323424846       0.395704964834030     
 -0.923358337438140       0.306605766253009      -0.510847407953734     
  6.017480426065460E-002 -0.482546868538091      -5.128597550451235E-002
  -1.96700654459328      -0.345190931479346        1.06547269125905     
 -0.129844930794923      -0.485185962888384       3.566708333201927E-002
 -0.654187884566701      -0.818792065043507       0.463344361755455     
 -0.375552889524030       0.676535194825513        1.88341262714607     
   1.27633118805514       9.881432848919017E-002  0.652436428501954     
  0.447083974068657       0.880265638634791       0.170390438885370     
 -0.885006471635263      -0.298785477884452       -1.84403987712975     
  0.103097110883618       0.753489003694113      -0.348960358627312     
 -0.178603218201388       0.645727076267399       0.419946263893203     
  0.510188675868107       0.314723912719541       -1.03478680776793     
  0.727276478015803      -0.299099311069635      -0.249324733967297     
  0.909506924280324       0.339615923341995      -0.273335754083450     
 -0.809347315417291      -0.300493875552277      -0.995163335931502     
  0.495126549435896       7.648570720824610E-002 -0.294516801371550     
 -0.389224418107387       0.781639270414664       -1.19369619170343     
 -0.252263360912378       0.517197935975212      -0.106668910739965     
  -1.32193182967523       0.107128405813893      -0.897800219094763     
 -0.366099088489168       0.648952066652506       0.183709049865145     
 -3.656080781072554E-002 -0.196127684929748       -1.00521392892559     
  0.336169251921759       -2.17561210642961        1.51437769531021     
 -0.229811812593583      -0.648728571237876       -1.51890522341549     
  0.861284747298633       0.407057073001744      -4.541909473564006E-002
 -0.286382548844426      -0.431586964099565      -0.233995717296919     
  0.297671498747645       0.598992856327023       0.270432308545741     
   1.65763915429439       -1.42889580900680       0.431420302647663     
 -0.998837657991390       0.325356187150966      -0.480316192899587     
   1.19337216189574        1.26043499075561        2.09548773784946     
  0.853997470344700        2.84652278551337       0.479527429770901     
 -0.999970262002896      -0.432010340180494       0.243908641903025     
  0.482838321918503       0.632078209829933      -0.915806068214093     
 -8.178682028462299E-002  -2.22171413450721       0.443225964740190     
   1.65118102655832      -0.139564544294635       0.278914455928605     
  0.177150105865275       0.673793997890485        1.14408908882556     
 -0.652302133832018      -0.551382270899459       0.256041593814024     
 -0.771566395994754      -0.512200541021546       4.972784428486540E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.5510987354875        4.58258777687157       -10.9226517544316     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.6618855055307        8.59814618290567        8.19659030061631     
**************************************************
     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
--------------------------------------------------
  6.010734386531277E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14137287575133      -0.247048290980296      -5.279753133446825E-002
  2.950069234551626E-002   7.82211932740889      -0.119050156241015     
 -2.385349188053509E-002 -2.463274914184308E-002   7.99609289639519     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.515645084016894       0.263132217645081        2.67606857452009     
   4.65247208213855        7.46849642379201        2.56721477775280     
  0.660660544079210        4.08510580263692        2.77305668207191     
   1.14087311575681        7.73227209859008        6.51939659516174     
   4.77260943389735        3.62649431453882        2.65415165410185     
   5.29014301911240        7.39459185032165        6.36910388706913     
  0.732935200446131        3.86817952850507        6.82137718097904     
   4.73615849937434        3.67284090174492        6.71687696750942     
   2.84534845133156        1.70449399918577        4.64615274236525     
   6.70455408180734        1.61396088303115        4.56042713335658     
   2.78351892328473        5.66409681287715        4.72623622840681     
   7.02459022416365        5.51334194401514        4.69079764912368     
   2.70441484069964        1.80522096524825       0.697303330070227     
   6.84295269221142        1.62149091347832       0.570978365766973     
   2.50730895570044        5.81325332813033       0.868901800825853     
   6.68478355476646        5.49885221231064       0.674998497840999     
   2.59111825286716        1.73313315923322        2.75732344578510     
   3.42150970139848        7.54609800930785        4.82316624531871     
  0.986660816103615        1.49487013894258        4.87179440531855     
   7.07323610863015        1.84333828173904        2.75114850429097     
   6.51097281991496        7.40750189931539        4.16412603259974     
   4.83066463322061        2.11898435741426        4.66248752908892     
   3.28813419133673        5.48774801483616        2.89651014458242     
   2.37647163453908        3.84422192010070        4.90332526162203     
  0.901506662340407        6.34841175920276        3.97414416734508     
   6.53777613541703        5.18525121302127        2.94473835375012     
   7.13526778975663        3.59187129484108        5.01216348777219     
   4.87967346920816        5.36643486741742        5.19381828131293     
   2.84776352601433        1.59827660446876        6.75156764206384     
   2.03364434969045       5.069002853917203E-002  0.854222312309654     
  0.698140988815507        2.07558999812392       0.673309496639492     
   6.80607734536793        1.15334295115253        6.44733402893804     
   6.72705158435098        7.33898729777919       0.900265525974731     
   4.96808302207777        1.71348007517467       0.950135573093011     
   2.16088483949146        5.68430710717690        6.70285462776393     
   2.97852688483494        3.89612010678712       0.591033983022418     
  0.393097817450079        5.56892508555558        1.00366475118490     
   7.38146098854815        5.87222345865890        6.41671183047866     
   6.73660422153341        3.60689418176266       0.122117854415225     
   4.87151521193102        5.77905676062199       0.277016620439482     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.415960891391     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.483936792183252      -0.266171278282126      -0.179458598448928     
   1.38487323304681       0.249501627080633      -0.263028736833519     
 -0.353308627308043      -0.753418395736161       0.451163475161652     
  -1.48058357813040       0.561041496587847      -0.350651821975678     
  0.135764111639990      -0.473988463506016       1.152219510267795E-002
  -1.34115184389105      -0.159744181074061        1.26622153887535     
 -0.525548808667136      -0.714724385657048       5.143223882229481E-002
 -0.342341280164234      -0.668311861982428       0.453802122390339     
 -0.198920182170446       0.592291977105877        1.64105509813290     
   1.58178568572579       6.018327841104233E-003   1.43287620313967     
  0.457233534786069       0.549547295513001       0.863628810670624     
 -0.977958752196057      -2.590353835896122E-002 -0.974848928775866     
  0.203806960965007        1.12560739699839       0.125918106989722     
 -2.007815599687865E-002  0.347705291278717       0.346760672946410     
  0.501658087349177       3.288088118336811E-002  -1.05276467159147     
  0.545216031533664       0.117529573414721      -0.414949996888370     
  0.935332763978238       0.455497029912861      -0.527565372736638     
 -0.699597189571760      -8.096339077891911E-002 -0.983893700612673     
 -5.037409329825149E-002 -5.001814504618671E-002 -0.570020771244236     
 -7.092148022954906E-002  0.973996137226119      -7.991120011270632E-002
 -0.233274153335746       0.941659907363809      -7.944496782262780E-002
  -1.92304002376495       0.210571293684887      -0.756767557251249     
 -0.226939042257286       0.405530479298048      -0.690943117356081     
  7.362338021780633E-002 -0.479781113359981      -0.880536587873027     
  0.220958957021362       -1.91217380978438        1.38970001789357     
 -0.436226177159771       -1.12847452105709       -1.76423602842175     
  0.877779674219628       0.123417825724534      -0.262403751285423     
 -0.440584842455150      -0.403008189418293      -0.499354882957791     
  0.750404992711007       0.860025153856774       0.386288047715837     
   1.84111479029302       -1.73516498230181       0.243118701211654     
 -0.823986279126982       0.812264926838516      -0.310063264850331     
  0.701997163028786       0.971448280642429       0.186222423124486     
  0.407403117699029        1.83444173404985       0.414465692305485     
  -1.38673334096103      -0.318053491383827       5.184637361034482E-002
   1.00389617727971       0.473513363630091       -1.01757309720777     
 -0.244503896572710       -2.18058193247512       0.497362103521776     
   1.82887493003176      -0.386134221503164       0.562931584234187     
  0.135729982006819       0.334394629574743       0.704515784465870     
 -0.561282889828549      -2.253089074861505E-002  0.365165157113139     
 -0.754346507954491      -0.210882470003009       0.202230703951487     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.8185197862289        14.3306861639152       -2.27045106452784     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   16.9660543453817        10.9136328662888        10.7178332201434     
**************************************************
     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
--------------------------------------------------
  6.056303130045200E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14246220516845      -0.242202828259485      -6.081777903147378E-002
  2.947584348638183E-002   7.81186424110941      -0.123547238478210     
 -2.385537916944624E-002 -2.463469808561123E-002   7.99672554747769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.507272319336610       0.250273232997801        2.67256978213548     
   4.64628540353600        7.43780979028350        2.55908993988468     
  0.658501846301004        4.07873055939844        2.75819911505121     
   1.15441634048825        7.71202846004860        6.52234900122309     
   4.77404562653799        3.61254991062457        2.62163841838480     
   5.29064259821740        7.38439902013476        6.34019368119353     
  0.751036711894374        3.86800246562730        6.80810249270968     
   4.73378752894136        3.66295921963402        6.72387880142557     
   2.85113949830618        1.70535311588653        4.66099289403841     
   6.71525378475826        1.60191851334339        4.54944660510035     
   2.76454328578962        5.69421956276797        4.70469616837891     
   7.04405628917433        5.50518220719826        4.66490415069510     
   2.69834154067511        1.77770168063351       0.683551664908442     
   6.84375942466271        1.63001850141394       0.569971205377315     
   2.51217927964162        5.82498163010073       0.864476631117872     
   6.70300404301214        5.48659473683848       0.658008627036673     
   2.59336036090682        1.71688999726161        2.77324611643524     
   3.38330533479014        7.48135094400438        4.83160292547319     
   1.05466560928310        1.52125031828110        4.90427467064617     
   7.06280189120186        1.82189001438310        2.73984674186588     
   6.52222818347184        7.38339108867134        4.15086873751092     
   4.85136666184241        2.07918201595248        4.62285053505756     
   3.29207705767163        5.52227911474241        2.94401405595948     
   2.34861222831722        3.90089098948712        4.85488935087562     
  0.887019637553265        6.26922154354911        3.99885951008372     
   6.55062223318862        5.19834782054789        2.91632882552604     
   7.16079960012127        3.60773761736169        5.02806741992582     
   4.94424179591974        5.33964694652904        5.21805050234815     
   2.83668943009449        1.58673748856151        6.75867511369631     
   2.08246543238397       2.738365765763129E-002  0.897465778946246     
  0.692195564644058        2.01289213476291       0.642462088933655     
   6.86581604187417        1.16598604286424        6.49966019417982     
   6.75209293576565        7.35787956877335       0.940421411283815     
   4.94834983766230        1.69879349197777        1.01985408536237     
   2.11835848890549        5.68229570320390        6.72772308314629     
   2.99980822187477        3.85353208356091       0.643490738414393     
  0.423567524324714        5.59014694728574       0.982839682412915     
   7.38549225775209        5.94257190484708        6.41261690230486     
   6.72088758393127        3.63438438426312       9.291832144146808E-002
   4.87971462638989        5.70329030464210       0.225105983665278     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.440583739677     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.270282611991299      -0.432813860209412      -4.086343427949845E-002
   1.48341869103653       0.648720547093992      -0.269486820725084     
 -0.117630152433829      -0.754901908012213       0.574168829871691     
  -1.77651468594073       0.789303611355594      -0.134933836604018     
 -8.092264535466681E-002 -0.468610665669864       0.142683705683579     
 -0.924014024342908      -0.117842595180075        1.34440476374682     
 -0.680043874365805      -0.896527543895906      -4.680259982805281E-003
 -0.296069846317291      -0.567228912122733       0.275229080229154     
  0.247215071012638       0.611226202173724        1.13631471970502     
   1.61762753520334       0.119164882373261        1.81213967938943     
  0.189643971790724      -0.116356589065173        1.37187628506128     
  -1.01054063758042       0.192648237058558      -0.176290365745341     
  0.393496188144833        1.35391687106880       0.711955630396166     
 -0.137032520269461       0.122650884969450       0.329123807207698     
  0.567592085519336      -0.405628542322791       -1.03148161761011     
  0.503461077159901       0.682709633088531      -0.463026256382662     
  0.764658560896956       0.462568733210049      -0.645512065769564     
 -0.325609521681703       0.616129805713388      -0.781577711135434     
 -0.950270535402132      -0.221553652827522      -0.722012681924939     
  0.178085448583801        1.16158316437437       5.042660498767296E-002
 -0.165918103288707        1.15115656172237       2.581949461416696E-002
  -2.00510064313691       0.214540564778186      -0.489338170540142     
  1.900606026401053E-002  0.117455396875755       -1.58910741690972     
  5.908747409493844E-002 -0.923469931800778      -0.646871165321925     
 -3.603800387517692E-002  -1.28112425046425        1.03125143650579     
 -0.447785638807499       -1.30986542728181       -1.64543943379105     
  0.819998526646813      -9.941516639202651E-002 -0.493207652756322     
 -0.467177668378533      -0.241889956210084      -0.644175006214143     
   1.09812341220123       0.971582564168689       0.412253305256016     
   1.73086606279681       -1.55633701349529       2.593068580810583E-002
 -0.776036544534332       0.935552320108280      -0.149634038781380     
  0.160171143233803       0.739974987564074      -0.525723413358554     
  2.977412438397365E-002   1.09341067470133       0.223021306697443     
  -1.08582317707122      -0.285234785815341      -0.302956031823288     
   1.40733405141645       0.257468653176499      -0.944194415953403     
 -0.420956432207934       -1.85407383855444       0.405379251441429     
   1.49475110926194      -0.555024354315516       0.725000377685524     
 -3.936496257342826E-003 -4.630512322291595E-002  0.169174480815878     
 -0.261809814780564      -0.331781694723874       0.547237554387944     
 -0.527241185084258       0.247090853770290       0.392383502282534     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.24408144994914        23.5268182831561       -1.50676039027668     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   15.1382358522021        11.4144557123592        10.2573676576369     
**************************************************
     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
--------------------------------------------------
  6.056303130045200E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.04915037921512       0.188980752262515       0.136949047199706     
  2.907227092118158E-002   8.05338575329912       0.315107324966063     
 -2.358775143252462E-002 -2.435832735832591E-002   7.90701221514146     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.991840887402937        7.74492782214978        2.94255076320444     
   4.86082057506287        8.13457103843341        2.79961838020676     
  0.708960985755287        3.80675847473668        2.79529393205817     
  0.739849340308942        7.54243425374181        6.86282778452535     
   4.82729562591190        4.15067546602979        3.06648305923367     
   4.66817801690243        7.65010672131636        6.99982327418085     
  0.965762319757163        3.50289276008930        6.55285378664600     
   5.10905340071440        3.68780460471005        6.83635589431189     
   2.95756049585303        1.71567764787027        4.77636425239991     
   6.94940444123168        1.71520288870358        4.67662873027265     
   2.78828824886725        5.77034537604189        4.95554119520768     
   6.77398453319031        5.82053236767959        5.00880404478890     
   2.63036714902496        1.78837346754854       0.519972652118694     
   6.82636529825044        1.87977195022383       0.720602249177126     
   2.84826831845215        5.84982786227121        1.10169201987044     
   6.80287667646549        5.84249960267158       0.998189567493008     
   2.72637221277554        1.18709931138666        2.96959565734516     
   2.82670062019242        7.59579288224237        5.41253062643704     
  0.707961248116269        1.77072904664203        5.26452022053409     
   7.74412158394693        1.93764006770593        2.98667566541438     
   7.06644856498449        7.96920718081685        4.48989906707441     
   4.83180525308249        1.62304957809412        4.61786729466671     
   3.01525062266986        6.13987313539689        3.14500643026977     
   3.02971899715824        3.79191783623219        4.38620136168894     
  0.781142213514400        5.60315986593328        4.68427979277698     
   6.73161876045811        5.72775491419565        3.01038984412874     
   6.75014525282631        3.63929594624546        4.79839447279367     
   4.72342520275043        5.71951063798578        5.23806720554799     
   3.36423626365652        1.93443469833423        6.64198849573054     
   3.06275829178143        7.72000496892098       0.935260887501690     
  0.846588313383434        1.59493319356896       0.201100839939686     
   6.53463567321806        1.58005245437513        6.59841291487741     
   6.78267069081276        8.06731498349356        1.55322057145298     
   5.00191603122004        2.09132572257518        1.07951929628255     
   2.65728980865401        5.45501529945794        6.76064661012655     
   2.59366086079662        3.90554733809968        1.06181477452797     
  0.844601194834983        5.80220081357980        1.20086406950718     
   6.83248666907837        6.29478848054565        6.91745263395278     
   7.08741721492467        3.80692356097816        8.10654960237126     
   4.79895689284686        5.62947543048415       0.883955588246075     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.941953667323     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07965294683593      -0.575035114196737      -0.165848956261261     
 -7.044168324700120E-002 -0.484433223930021        1.42392159766188     
   1.02068119383161       0.733021250530802      -0.118930031234945     
 -0.185639363060658       0.295611375687017       9.483385609338126E-002
 -0.316290366343550      -0.537178699268260      -0.675279314244540     
  0.559221435370474       0.285807595162680      -0.805718936753331     
 -0.161061502055908        1.84006336765957        1.25802875128944     
 -0.985192482822082      -0.165730785963586      -0.217993097141184     
 -0.143819247128855      -0.526497709046587      -0.685223265919666     
 -0.476547715015115       0.277346175526297        1.48813444755647     
  0.363634371090228      -0.749465591712467       1.310522001016071E-002
  0.445930824845618       0.872749679309388      -0.659238724522389     
   2.59135595704834       0.472123346006110        2.14528313701129     
   1.70583633183970      -0.204475066309108      -3.580912341539924E-002
 -0.744874981506526       -2.24127252943159      -0.860223113893764     
  0.680515913470631       0.447157819839692       0.375111858527935     
 -0.405892759862225        1.00241971872928      -0.634249719214314     
 -0.909467847001933        1.14371593610948       0.515918196079641     
  0.969503444738333       -1.54328201185915       -1.41326520595856     
 -0.720501324116730        1.09326739740920      -0.797355681472247     
 -0.246625546499872      -1.466082341870421E-002   1.31652871217903     
   1.90397698114283      -0.249146318842288       -1.55892095893069     
  0.594288107586713       0.149884616526130      -0.951593159176210     
  -1.45370962797514      -0.179681138792375       0.701208896646148     
  0.262391222109594      -0.141757080656448       0.445689736634639     
 -0.628918543479680       -1.09254379142839      -0.511981776343427     
 -0.216580633694847       0.395051798779236       0.246381451090800     
   1.38102452997370       3.214664323147585E-002 -0.270549580140229     
 -0.771215633763174       0.288722708425827      -8.477888664894954E-002
 -0.113149816331495       0.819153214938541      -0.679133758483361     
  -1.76143328217233      -0.923147936950246       4.057665131837539E-002
 -0.419055144348365       -1.11273535798202      -0.514084236280292     
  0.269324310101963       0.119600317120658       -1.21450153739088     
 -0.567007492335260       0.289098583943296       0.491495743641600     
 -0.746328787608265      -0.336468501012130       0.698297896677787     
  2.384353477926653E-002 -0.704611679762657       0.688771695294589     
 -0.400114770739436        1.09319510090651      -0.407742702430759     
  0.312004357155061       0.270061441511781       0.289786677980788     
 -0.187475623006743      -0.236972826089707        1.08422370092276     
  0.624401007918964       9.663030947218536E-002 -4.419565895980982E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.5061255781855       -26.8867940142431        5.64509264118215     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0583601898764       -24.2286527878992       -8.35380839139240     
**************************************************
     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
--------------------------------------------------
  6.056303130045200E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05824012544374       0.180473886082661       0.145170244968223     
  2.907559170388618E-002   8.05440974686934       0.315273844357823     
 -2.359213913745334E-002 -2.436285840273710E-002   7.90848304782903     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.00648121275146        7.74200140117832        2.93777033947754     
   4.84564062333070        8.13776866471525        2.82056492939571     
  0.723820631914658        3.79783442412198        2.80860518390668     
  0.731665450896698        7.53966388495045        6.86353328230360     
   4.81491053460130        4.12938013717471        3.05556752775133     
   4.68073085535509        7.63370997295472        6.99047153116282     
  0.968684840663762        3.49873384294867        6.54255235832433     
   5.12707702650541        3.68652676355642        6.84431235345707     
   2.92042197217633        1.70004207214258        4.78366915141232     
   6.95527406155883        1.75416327650446        4.66843959965969     
   2.81557919673917        5.76676391228064        4.94509185683101     
   6.79019020891645        5.83186251773673        5.01635389982433     
   2.64869773230691        1.77535724611183       0.519021900363116     
   6.82461870211592        1.85156068610102       0.702162620813305     
   2.85274440154641        5.83705289972056        1.10425699282200     
   6.82023884774274        5.83666498437047       0.995563269524787     
   2.74517226298221        1.18115614955747        3.01708684323482     
   2.87851399889522        7.54052345228542        5.47444799804519     
  0.726121515072806        1.71685244960189        5.27845265185019     
   7.79368284021366        1.84989571484394        2.97415448664413     
   7.10860308294349        7.98327971080694        4.45419316312951     
   4.77733080819438        1.55872537385456        4.64237768345590     
   3.02826879101998        6.10178076379063        3.13819775298258     
   3.01797451163706        3.81335451776227        4.40960159894909     
  0.839577188887934        5.57654445597678        4.71743849008911     
   6.74444224352377        5.72752214009249        2.98578442715737     
   6.73400757715449        3.63768464375948        4.79126823436737     
   4.73390079567974        5.72314309277327        5.26254177970016     
   3.36367922187190        1.93019032981136        6.64361822854469     
   3.04202584360374        7.74032191720592       0.967755580076490     
  0.845476995747271        1.56130802019977       0.182811474205372     
   6.49714965778284        1.55803768215267        6.65403742430573     
   6.76766078191833        8.04553389125879        1.54718316764369     
   4.95933107577626        2.09012979350358        1.14532037576622     
   2.65752871664563        5.46927125668393        6.73876968920367     
   2.65801518326184        3.94648612716406        1.06907051311827     
  0.835228294026594        5.84058883897112        1.21358460545282     
   6.79893656981157        6.30377987289183        6.91060002536116     
   7.08303098656909        3.79184421167620        8.15936716521768     
   4.80829757866479        5.60693458217674       0.881905690234027     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.626192323485     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.19755944429591      -0.665487801780675      -0.165426650117178     
  0.189003349804000      -0.581748033544090        1.43691744761833     
  0.785519225406001       0.665797075992686      -0.234465133413492     
  1.403827339173593E-004  0.337355472379287      -6.772786176828042E-003
 -0.293110566713299      -0.435186303042921      -0.727653895410791     
  0.482143339111930       0.496073817590080      -0.577540058990781     
  6.960526597016064E-003   1.55095171910606        1.09777456424966     
  -1.27997116648778      -0.177402126825094      -0.177174970065827     
  0.288839403726049      -0.415629056710215      -1.199084040973330E-002
 -0.392393762723968       -1.08864141140352       0.730868545842088     
  0.293433727293369       -1.00875298760653       0.445804709179002     
  0.396042240712691       0.908156315702381       -1.06435528134192     
   2.15058755804635       0.397955750774568        1.88703525481214     
   1.24820584736379      -0.367271646443974       0.254435339760095     
 -0.608203807624352       -1.49240440277161      -0.934432184895680     
  0.427997193901967       0.556088803372525       0.513304902345275     
 -0.731682481244766       0.889797247607317       -1.09891137067840     
  -1.25729303658708        1.67223594677389      -4.845332422553565E-002
   1.79511220937089      -0.843543616877765      -0.926024230361491     
 -0.627544458031529        2.35787451085657      -0.966288393523868     
 -0.556992467961998      -0.491499519733533        1.77184098355397     
   1.25886591681928      -0.111822705816733       -1.38169249052000     
  0.650577953574244       0.340679656163134       -1.12644414184367     
  -1.30979425982908      -0.392995810039858       0.510314791137321     
 -0.255175633323031      -0.126262727008776       0.226390964254231     
 -0.543947882750617       -1.26225666586050      -0.203311326639903     
 -1.967825327512168E-002  0.645673438930930       0.242065582303134     
   1.34448767080540      -0.128784135988911      -0.468071809805159     
 -0.837619964147348       0.462466255619324       0.161389809429674     
 -9.063412830230596E-003  0.314855011354901      -0.670739474754136     
  -1.21746713777535      -0.602744292821726       0.151710936923893     
 -0.334851986964416      -0.810262509383129      -0.405512508672195     
  0.240848849041473       0.419882720509039       -1.37818052970139     
 -1.282089924004941E-002  0.306573826379420       0.287520549060003     
 -0.822882617305195      -0.758346885092205        1.28943133174807     
 -0.347646437905180       -1.02296576183395       0.777819382973949     
 -0.266867300760999       0.666074168738478      -0.564159974427092     
  0.628397728532668       4.346170719124744E-002  0.531346685290947     
  2.440388759276355E-002 -0.371674022767079       0.847998634383153     
  0.709588161203433       0.177696423081242      -5.164493670646468E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -30.6155294141840       -24.7320297040742        8.39199940864585     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.3966414693994       -24.1000854962869       -7.32292972774485     
**************************************************
     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
--------------------------------------------------
  6.056303130045200E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06823421228984       0.172568490988261       0.153781599373363     
  2.907207437705425E-002   8.05271170325432       0.314328262354608     
 -2.360365097629875E-002 -2.437474631582743E-002   7.91234201041893     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.01811559458537        7.73654392583785        2.93204681950744     
   4.83279425058611        8.13689257248767        2.84382015848733     
  0.739758636877333        3.79039582238329        2.82157858193303     
  0.721860469940404        7.53434381679552        6.86605918128648     
   4.80331028574234        4.10589878911924        3.04469727835326     
   4.69535764395536        7.61607853328186        6.98042396142370     
  0.972270699391874        3.49564649188366        6.53617674719484     
   5.14343052472500        3.68460631021030        6.85352753721982     
   2.88340973903894        1.68282442460493        4.79081249767217     
   6.95846185698665        1.78998901634668        4.66465976999214     
   2.84481717887975        5.75586609846043        4.93758296501168     
   6.80797316576563        5.84480834786630        5.02045956769910     
   2.67830094614148        1.76472527535445       0.525970634288818     
   6.83152841964962        1.82185948979025       0.685001988951836     
   2.85561632000438        5.81572253657854        1.10332084551080     
   6.84216466962384        5.83396707936631       0.995257867208663     
   2.75578258843271        1.19060582704695        3.05106716449899     
   2.91130710458550        7.50741755756288        5.53160291937086     
  0.772271005500027        1.64442684675174        5.28026432720102     
   7.83870916948675        1.79429756697055        2.95064982714295     
   7.14409621739086        7.98513449136958        4.44096400049349     
   4.74067696776208        1.49356749961417        4.65091815252832     
   3.05344688547077        6.06275993783368        3.12348251476223     
   2.98459787205708        3.82693701361051        4.44150007291391     
  0.900168900101994        5.54948504665959        4.75123336003553     
   6.75356908603776        5.70834257551584        2.95524175589027     
   6.72230544013519        3.64575881237693        4.78962323344479     
   4.76174614836841        5.72371608467328        5.27765102373236     
   3.34942664791444        1.93077287618541        6.64562990961748     
   3.02100513596093        7.76728128513159       0.984739235953068     
  0.824851602907283        1.51815492806262       0.167134078247294     
   6.45004786854848        1.52693635534847        6.71295907217327     
   6.75393480955751        8.02765059609730        1.51783428446941     
   4.92031257832692        2.09197692187460        1.21418858314109     
   2.64755964722166        5.46807136071530        6.73637606780147     
   2.71565681215882        3.96892812723625        1.08801154746910     
  0.826966398746278        5.88514164240300        1.21851493136497     
   6.77286568534205        6.31042931796422        6.91644104062892     
   7.10605942703992        3.79566450947701       0.315074234541670     
   4.82350731864036        5.58430480250057       0.874761958916501     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.587808531251     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.17662439793852      -0.635991235410018      -9.847763049903734E-002
  0.356654997156306      -0.659292576043748        1.38082088880411     
  0.576260916885977       0.557373488191673      -0.306698684509015     
  0.262337788172690       0.382418522935764      -0.128020946206080     
 -0.246334396504088      -0.366159369214457      -0.739381356752981     
  0.339102241197953       0.651589080500684      -0.261230076260471     
  0.184546170884466        1.03226266871628       0.853800159496656     
  -1.49721639459546      -7.834935554413325E-002 -0.100499247343547     
  0.596133832790582      -0.381044689661821       0.559322700267700     
 -0.477829764072600       -2.07424856254009      -0.195382611830880     
  0.155998802186718      -0.962461432441065       0.928570483130828     
  0.385529471884357       0.861532818991929       -1.25325245662589     
   1.38826048933791       0.265790049323105        1.55213211872137     
   1.00838388707862      -0.534145061305540       0.464801906799262     
 -0.410893876620684      -0.559832462677153       -1.04850663773166     
  0.146940536902594       0.597505432182931       0.569887013810092     
 -0.961902685230221       0.687284822501333       -1.61891633166864     
  -1.46672604399677        1.84402288818006      -0.599905980978914     
   2.13637219826800      -8.154833356362799E-002 -0.315303758506362     
 -0.614768123176527        3.16236891811398       -1.26229851126109     
 -0.790332592899876      -0.703205640669487        1.97582675891756     
  0.866194857124419       4.041157717915068E-002  -1.04610008969063     
  0.641568904157381       0.485471020644931       -1.01903646087441     
 -0.975708162312003      -0.729924390081435       0.286936436569660     
 -0.853655795579470      -6.475582250794225E-002 -3.710195367225764E-002
 -0.443059677089850       -1.27759121408520      -2.059450899758277E-005
  0.159718526244639       0.755737642864139       0.348967347859581     
   1.07072625181022      -0.285871881182539      -0.602412243443683     
 -0.720581323781290       0.690279599419641       0.420730878694860     
  0.145505272197492      -0.258664867959522      -0.581897684197995     
 -0.496156586062915      -0.211842971785081       0.250415948574374     
 -0.150988528224708      -0.383016529632874       0.188614264102726     
  0.159148359144378       0.702774907206269       -1.34585154163529     
  0.440398239623606       0.303930560173093       2.554535442909090E-002
 -0.736469526814307       -1.04386062644325        1.49147353336170     
 -0.689610483900419       -1.36127383436625       0.797590310400756     
 -0.113293235914781       0.224506917067816      -0.667732436062514     
  0.945436367467354      -0.198043634162152       0.687076120688858     
  0.155264062946396      -0.613871750035587       0.491461240254452     
  0.699314204279463       0.230320354381375      -5.509680826993116E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.0332173735689       -28.4220998830551        6.48019367409944     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.5421198252125       -23.1262103200463       -8.39888909303743     
**************************************************
     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
--------------------------------------------------
  6.056303130045200E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07778153539543       0.164939008187763       0.163533931431235     
  2.906909262066864E-002   8.04944865304364       0.311240068016950     
 -2.362330419475283E-002 -2.439504157500486E-002   7.91893010080177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.02585691731851        7.72879783652790        2.92629558593232     
   4.82136875451534        8.13166294405284        2.86937963937429     
  0.757468316872011        3.78442155316870        2.83342731191939     
  0.713250235330807        7.52870653559929        6.86859998349319     
   4.79238811755790        4.08050086775869        3.03328853147740     
   4.71067549754604        7.59850850609841        6.97121272909489     
  0.976245180460873        3.49611923614543        6.53291751354721     
   5.15655997940060        3.68298859248619        6.86391304139338     
   2.84819745373607        1.66405762883849        4.80201322362586     
   6.95874308735823        1.81651852761636        4.66454630213333     
   2.87314538876581        5.73948179837298        4.93643759028240     
   6.82716356173149        5.86170270332559        5.02003540595457     
   2.71321275335418        1.75429780539003       0.540284498675661     
   6.84305921239701        1.79025617636218       0.670712478017145     
   2.85773710074951        5.79175240974542        1.09656632712572     
   6.86539616061884        5.83380643508715       0.997216587742719     
   2.75396092205299        1.21515374533733        3.06501526358632     
   2.91906160882417        7.49718107034871        5.57603649567200     
  0.846558322811114        1.57023852518986        5.27124559752927     
   7.87630518796004        1.78598204270104        2.92098805456901     
   7.16722247954121        7.97448900022087        4.45451090440343     
   4.72112724508178        1.43057617129548        4.64674908468922     
   3.09310190797536        6.03069094805957        3.10436521336597     
   2.93619416524241        3.83209184196924        4.47885191155643     
  0.952487444248838        5.52395083811975        4.78781715095413     
   6.75923158461868        5.66840191413389        2.93368537132500     
   6.71564541986550        3.65931857355184        4.80040159729706     
   4.79662580437077        5.72406299160223        5.27770128962627     
   3.32626376503022        1.94049927191054        6.65214866459622     
   3.00352830755608        7.79360243078367       0.989286022162083     
  0.797512497155162        1.47279095817646       0.157247243224240     
   6.39713267492504        1.48911042426219        6.76578540498408     
   6.74144364370457        8.01822836534912        1.46766085665210     
   4.89098829074814        2.09996492609276        1.28589942298455     
   2.62605061438681        5.45323886633354        6.75173339656481     
   2.76058468614378        3.96622945182218        1.11435819339569     
  0.823997242068816        5.93593159014871        1.21146336940136     
   6.75574590278266        6.31222484609139        6.93324906659994     
   7.10683484259058        3.76564014014241       0.388745276214027     
   4.83916592140391        5.56311157522075       0.864575615175205     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.841293046920     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02803132629020      -0.522128581667696      -6.538095402049696E-002
  0.422485239602083      -0.728261976383834        1.10744165564718     
  0.497438221179948       0.598281859031651      -0.443148418146239     
  0.493838374660152       0.215870551221803      -6.621901467370388E-002
 -0.258732489405302      -0.264146830676704      -0.794883666214174     
  0.156205336598446       0.705387947995694       3.997098870990681E-002
  0.398175150138177       0.781588142497195       0.856339897770581     
  -1.59335710026609       8.607445897141046E-002  0.112009674036018     
  0.971542131586355      -0.424921190517587       0.865736236083304     
 -0.148131832954569       -2.75912489447507      -0.398973891660275     
  6.505095414368677E-003 -0.682361026835251        1.30507868511838     
  0.386072812326671       0.717742070738810       -1.21214074487983     
  0.753408006253273       0.245250787484300        1.37830416890358     
  0.918603813472907      -0.397555664438456       0.893677008561907     
 -0.202665873716882       0.164980837641495       -1.16851192102547     
 -0.116566076744648       0.551268903204314       0.566959209767550     
  -1.09361954294299       0.475154410664601       -1.89529681979171     
  -1.49580990887272        1.50268779388923      -0.989995193265097     
   1.07359595582732       0.511331328981976      -0.285550771072801     
 -0.891980262182891        3.15736733022055      -0.810982020713186     
 -0.829661787494144      -0.373216333148150        1.85653256542317     
   1.17560672176668       0.293585481665004      -0.859369750197424     
  0.497337106312748       0.590708556253712      -0.638778453181299     
 -0.552681625329111      -0.904462036052144       3.733257387673461E-002
  -1.38542156723209       5.717500791655765E-002 -0.336743857164350     
 -0.293789566455778       -1.13977481654211       4.967232247222568E-002
  0.347498213007608       0.397571945661419       0.449582687481901     
  0.598281581278094      -0.393533845019490      -0.599229824612160     
 -0.549822197573657       0.864821968824011       0.427706011380778     
  0.316329503308064      -0.779379340069922      -0.451685425135406     
 -1.592752600401016E-002  0.127712981557053       0.227404567821272     
  0.149425234806955       5.991731814534467E-002 -0.142917856499381     
  1.524418319826818E-002  0.602641435064488      -0.943455188656585     
  0.686267304084149       0.224305979229593      -0.227889259357412     
 -0.516517765730477       -1.13949873448655        1.36444320102675     
 -0.983896229597335       -1.49633250148503       0.779261209020045     
 -1.046674420300402E-002 -0.154746931651546      -0.668966013529699     
   1.20718521625743      -0.414476037036416       0.739675226678228     
  0.242747129733148      -0.625876083526091       2.709501323979990E-002
  0.630203009968362       0.243723397289434      -7.690867629954871E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.1088254562630       -28.4669011890709        2.24834067965648     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -16.0869190662296       -22.6278652070436       -8.12409949047288     
**************************************************
     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
--------------------------------------------------
  6.311816937747894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08710971386138       0.155972406958444       0.172792576632869     
  2.906730506082135E-002   8.04488762443098       0.306122456796519     
 -2.364334000467102E-002 -2.441573192447816E-002   7.92564644232358     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   1.03095606428424        7.71768626610464        2.92045290057699     
   4.80974626854346        8.12255741644501        2.89429402572417     
  0.775935699069285        3.77830736467347        2.84311064322568     
  0.704533651711420        7.52265826284466        6.86905214475122     
   4.78120139246088        4.05350097125651        3.01937845698153     
   4.72518226752458        7.58022212388314        6.96025906416194     
  0.979724729276732        3.49882919223524        6.52936833809648     
   5.16679011538549        3.67956601936999        6.87436207887064     
   2.81897280051625        1.64406371232552        4.81700222199450     
   6.95815739180736        1.82960915314428        4.66145029877301     
   2.89997013910466        5.71792352981048        4.94005526025296     
   6.84869169008296        5.87955610965721        5.01011508750965     
   2.75016371546758        1.74554379392302       0.561901848584138     
   6.85859272873341        1.75722716282014       0.660306772680503     
   2.85952021179816        5.76826831992513        1.08332829002433     
   6.88744120090733        5.83695318384842       0.998200165812986     
   2.73268835771919        1.24603893050030        3.05252748632175     
   2.90235000876854        7.50408457841218        5.59830738895306     
  0.937630059271899        1.50965786007856        5.24953638548142     
   7.90043810453111        1.81679660937678        2.88556001662305     
   7.17899946448203        7.95594667378164        4.49161459161695     
   4.71565615009924        1.37559639686289        4.62880777306800     
   3.13916083347830        6.00749365220476        3.08448914921226     
   2.88030415168648        3.82586890655258        4.51615775431710     
  0.987669874592215        5.50097863307670        4.82079612578703     
   6.76133530048970        5.61035711530768        2.91161510775411     
   6.71388785388667        3.67223714949665        4.82308050370293     
   4.83302664686688        5.71667661596161        5.26916473142354     
   3.29801981842155        1.96080866196956        6.65803252244159     
   2.98570031530119        7.81312271643058       0.983955877219099     
  0.768261075742226        1.43368732832359       0.151088804712274     
   6.34312555260728        1.45028875053272        6.80630951565813     
   6.72633080724839        8.00604428971525        1.40233001478309     
   4.87314617450368        2.10973410867498        1.34819369303125     
   2.60471231035775        5.42120285254999        6.78359692410463     
   2.79178645370996        3.93778712797163        1.14736799305287     
  0.826315636692737        5.98584532840258        1.19732954422389     
   6.75918847513880        6.29935210668015        6.95641708114066     
   7.11308120019593        3.72695735870890       0.459140798433076     
   4.85980004687250        5.53992025902325       0.848706085233357     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.229580565101     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.958187647857596      -0.184891822976364      -4.944204856232978E-003
  0.417812525204280      -0.727266588580045       0.751663143092796     
  0.439652570210319       0.600539910411632      -0.581322346623121     
  0.670022048334084       7.062218139754808E-002  1.623647348511507E-002
 -0.171069668923552      -0.213466049789554      -0.859945033141988     
  2.487892729011226E-003  0.696237522470175       0.231000398554641     
  0.581255017000065       0.624098139656156       0.892850023605524     
  -1.55393714653137       0.216901496146330       0.334849936432881     
   1.63434133192135      -0.502831133820711       0.577932047978183     
  3.124334419893825E-002  -2.94889368679805      -0.503256092685601     
 -0.249843476362984      -0.357635756839700        1.53251365126100     
  0.396276242506659       0.494389617446565       -1.04299590438768     
  0.327436930786077       0.359231177426995        1.27206662890971     
  0.906978292046519      -5.124793459864736E-002   1.19274577229390     
 -2.432734526159026E-002  0.429057756178812       -1.24997618765465     
 -0.321105418721855       0.370389764520029       0.551426276248261     
  -1.01710929947870       0.342538514645508       -1.68850068298396     
  -1.25755089092773       0.929817403159931       -1.13395791239850     
 -0.265344247823321       0.916949500567843      -0.164963265952439     
  -1.15262781395085        2.45360734347315      -0.251398268485319     
 -0.669323526504176       3.336731973346938E-002   1.45332203042862     
   1.20763177285797       0.527073253805541      -0.619259747462370     
  0.278266401299856       0.625080298798635      -0.152331084385524     
 -0.118947543090869       -1.03445419964705      -0.172909654824012     
  -1.71390340062443       0.248666273420400      -0.589881931370555     
 -0.127032804637017      -0.873534879677296       8.960819830106284E-002
  0.480992459415158      -6.068932537169043E-002  0.527769524397907     
  8.598595941382137E-002 -0.377782974760421      -0.502145444236561     
 -0.329521894738344       0.921184634256620       0.398823621871034     
  0.504373318333689       -1.22100966560181      -0.354658821531814     
  0.222597946699285       0.326400986429742       0.132931186231693     
  0.420209727563226       0.449685553810645      -0.479784790842942     
 -0.137219389998961       0.301550151001526      -0.369488821988781     
  0.816273013391930       5.224310341792813E-002 -0.427478836487970     
 -0.210488804223815      -0.956078395119444       0.971067407707039     
  -1.17534990877767       -1.23821190177090       0.730840082931302     
  4.399018251306304E-003 -0.430664548129534      -0.604228639285634     
   1.28034171729998      -0.562338955111309       0.616314022014297     
  0.256692917146725      -0.504222497399189      -0.406277261142688     
  0.474831895111117       0.257740249487469      -0.110004577954052     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -42.1895371671328       -30.7657561893242       -6.10073922686605     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.6531390775721       -21.6846138991267       -7.59200462056275     
**************************************************
     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
--------------------------------------------------
  6.311816937747894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14104048669136       0.340111217313383       0.102625718173155     
  2.837157101516679E-002   7.75008142276432       0.170582967420073     
 -2.384998029619410E-002 -2.462912284114472E-002   7.99491575444796     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.269158767120927        7.12959913143435        2.94615886699102     
   4.28427399786184        7.18195984003931        3.02279469601253     
  0.200355237905079        3.09873338794077        2.82758794643891     
  0.183146618381965        6.82927897517107        6.94379094577940     
   4.31529919156411        3.29150744827640        2.74246870062488     
   4.24590229016523        7.10562603287625        6.88551209970704     
   7.93645875937437        3.32297584681456        6.86928410823842     
   4.09937793848649        3.32386391135259        6.93829636848701     
   2.06167949475500        1.28013328622112        4.78062083372263     
   6.23890572775623        1.35444403166338        4.93981595357731     
   2.09040747124573        5.02620336652877        4.87699971263109     
   6.36847451076847        5.34927904143987        4.81479545907071     
   2.14055656939690        1.29936085919314       0.707088017710153     
   6.14839034901239        1.31593706190131       0.835388167633066     
   2.14774583600307        4.95554908628954       0.851364998841499     
   6.40729224535546        5.23186651662479       0.941702351080989     
   1.89956485716040       0.869553101580457        2.68608400475659     
   2.06818315946120        6.91264784068842        5.32941046484294     
  0.210730306493188        1.47976516977173        4.83811642958039     
   6.28119321124477        1.59114449893863        2.84097746539660     
   6.57352180294440        7.19199698407769        4.95634062783653     
   4.11365637631998       0.898640783997829        4.75784547045175     
   2.59018645929841        5.53237337279348        3.31223230150045     
   2.69982434103104        3.26327930229620        4.47424084572620     
  9.635542466393468E-002   4.82341765759126        4.18008587399744     
   5.86274774792489        5.11623138257815        2.87133274752583     
   6.08396911950168        3.12845552180839        5.09586526271956     
   4.42414150922198        5.69042532627646        5.19099288384321     
   2.12280646654575        1.59375559113643        6.82036840171563     
   2.08851694184967        6.81282660555962       0.786898538792568     
   8.04233105373112        1.24124234664076       0.839827790693775     
   6.26130817447353        1.06895681811420        6.90492632413096     
   6.14676277701069        7.18703699937148        1.08190784512669     
   4.20716421378404        1.65410431829538       0.853942940125450     
   1.80377654327787        4.61514741250739        6.75152017055444     
   1.91938791744319        3.09708174593293        1.11546546598705     
  0.359999328327074        5.15771492587427        1.54742745947285     
   6.90402832250318        5.45546396978845        6.87875697811729     
   6.30356809927935        3.38471599265983       0.536782980598131     
   4.03212105820518        5.09392913646591       0.523671802083089     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.573943965872     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.346010397553786       -1.36807435915725      -0.629375363286022     
 -0.587168991431349      -0.665783736379086       0.457633647949642     
 -0.396350442057782      -0.981027455442646      -0.875349585510360     
  0.897587589279616        1.07770999308048       0.533018374915457     
 -6.344226382067913E-002  0.239846726463026       0.694547470885606     
 -0.484971507641203       0.460071804895796       0.150873290572149     
   1.70642983350024      -0.690998625106505      -0.138717699074271     
 -0.662201507939024      -0.439073448082994       -1.06676415067176     
   2.10307416123526      -0.725201449040139       0.520159242019846     
 -0.138882237178129       -1.52451495225085      -0.859868902513844     
  0.314448309244811       0.270266964411136        2.02239124865245     
  -1.02022954736351      -0.746338113441089       0.146266841988479     
 -0.721719484846370       -1.83492523334667       0.496335364304353     
   1.32310256095474       0.550732228522334       5.146064805359896E-002
 -0.796119543958018        1.46674337120258       0.358857076406921     
 -0.381677779484560        1.58571173732123       0.142789970643891     
   1.29414356703599        1.03076029663416       0.416401603382171     
  -1.32768906755738        1.03171265006883       0.652407833061124     
 -9.164068510037503E-002 -8.003655579114412E-002 -0.175074495470272     
 -0.416508064177616       2.079510537535411E-002 -8.058792441808328E-002
  0.650741567536967        2.17692941170515      -0.665679295606570     
 -0.349765927117313       0.394731591125445      -0.164556897270698     
   1.01722447356659       0.534159603146532       -3.78625818925111     
 -0.409827130712107       -1.04553603320768       4.287945994927994E-002
 -0.171963184937164       0.343250541607938        1.90968662529301     
 -0.310418839306595      -0.553710323614571      -0.586752897638515     
 -0.814993702604563        2.19383217466505       0.607272406446776     
   1.02139290585546       -1.40982912772390       0.302401682076148     
  0.459909760668489      -0.271006387851496       5.930850448726206E-003
  0.606766149781396        2.08576900194470      -0.978474598195020     
  0.724609872130788       0.403170707023087      -0.330811590120507     
 -0.609222499643876       0.391579867891615      -0.476859764872166     
 -0.814943053203597      -0.624536881720124       0.543608275710042     
  0.243803460644401      -0.543959183376448       1.888070373626836E-002
 -0.457017420243815      -0.263728291761557      -8.889923601994558E-002
  0.383135130216128       0.568994326182166       0.496346984769363     
  -1.07729692059310      -0.568164574745553       -1.14174601267623     
 -0.887955756856131      -0.952225693581617        1.09876770402759     
 -0.264410627718354      -0.695567075164494       0.532783733939594     
  0.851341880703879      -0.831728269548008      -0.145957527609641     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.1317796030296        35.5140624764009      -0.489117629565720     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.2319472271028        1.29568917741697       -7.87055557173652     
**************************************************
     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
--------------------------------------------------
  6.311816937747894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91743716823199      -5.900478881148143E-002  0.130156626256279     
  2.943859610162090E-002   7.98875682632011       0.110795361241945     
 -2.364122235681372E-002 -2.441354509739014E-002   7.92493657106262     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.41170119135248        6.74225494105051        3.24693012440698     
   3.54700442082118        6.95364211142225        3.33881812268141     
   7.75920876748940        3.04477854872289        3.23749464832717     
   7.64672154826116        6.76309475876513        7.24690566846678     
   3.64612607989518        2.92526057108957        3.02877224031008     
   3.55934773534285        7.00516397994039        7.13399823195480     
   7.37636563169217        2.95454688852698        7.10896174010783     
   3.22685027698296        3.20361042273954        6.97964596270043     
   1.65093921083719        1.02745933223908        5.06916793546826     
   5.48869466011357       0.814957414537704        5.15926833096307     
   1.61299814241185        4.78131362945299        5.01865097588735     
   5.53024140702823        4.81861377202367        5.13015158009507     
   1.42887522858456        1.02334408035479        1.06499152318715     
   5.46999655706299        1.12270551046824        1.20745339481402     
   1.47251641027052        5.04460435711587        1.21812476475879     
   5.51493329369942        4.94510342824202        1.19927864128619     
   1.05715891346808       0.844488233076303        3.25759912248972     
   1.68485825038090        6.96998397242869        5.36251002396603     
   7.70769619448321        1.09071205287045        5.53927773502750     
   5.61105438894854        1.48833825279165        3.05255444318630     
   5.30746018765504        6.84014762150783        4.99754070937489     
   3.49327107514923       0.989837317330709        4.76149732322804     
   1.85770283816112        5.06798509985239        3.10467426478258     
   1.63564741457284        2.93861803730146        4.89135736382515     
   7.59761892816004        4.63841728144041        5.01229408643086     
   5.07574203574057        4.66787343215583        3.11275563484412     
   5.46114123401437        2.95183413550900        5.41591011161042     
   3.49630056679552        5.07753572664264        5.54145004426165     
   2.09595370460950        1.10308592251565        6.96166746927002     
   1.22196181139920        6.98039865292361        1.13357587623900     
   7.37664196787554        1.59744367454139        1.08935715746210     
   5.19695278860213       0.600933396664900        7.30938828462522     
   5.85030948179542        6.62808046522788        1.69842295460298     
   3.51046751937211       0.838942342346389        1.36950139857881     
   1.21670647439427        4.74788936873235        7.14451194249076     
   1.64129935283327        3.14133970576495        1.39196177481712     
   7.47328616759766        4.75809642672704        1.58906285584507     
   5.86246050625981        5.33860345722234        7.39154889117631     
   5.07582448525416        3.13691279768180       0.703584875938560     
   3.57752791583382        5.40602713923902       0.997014755320764     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.204205813439     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.927896353441122       0.880534239223601       0.433946389160790     
 -0.279691664557185      -3.929527169216258E-002 -0.944792584761478     
  -1.31955034285085       -2.53929893449736      -0.450372449336440     
 -0.215374822949790       0.901717526136704      -0.317619794796632     
 -0.262648892861417      -0.972327504955357      -0.281390106280474     
  0.111642166267197       0.511406422140922       0.528239448249943     
  -1.01350620202339      -0.415304616407365       6.817231847710491E-002
   1.75306134056600       -1.20865189074988        1.42411031020700     
  -1.19724077312640       -1.63437832530181       9.189251396112122E-002
  0.539704207214532        1.59466650003501       0.265650588213693     
  8.059353482732688E-002   3.28194456171971        1.09453886247772     
 -0.692123440330751       0.375688214512031       0.544639971265924     
  0.829274934250914       0.371381476093087       0.602951385936253     
 -0.403545000936851      -0.136914354519506      -0.530768174018676     
   1.55562766033563      -0.476453429743881      -0.307406978544876     
  -1.30830142426045       -1.10773797687551       0.790388876562966     
  0.533407095534112      -0.256886046537245       -1.07128265516390     
 -0.627011238237499       1.847166017626037E-002 -0.138867790502277     
  -1.13350147672746      -0.522701426422387       0.994555627882653     
  0.476275827654039      -0.429545105302842       0.333097765285786     
   1.38747862892871      -0.294007644779982      -0.502751241461413     
 -0.125240673981014      -0.165178222682096      -0.713943937826871     
 -0.298609581556389       0.650398083006903      -9.679862655009010E-002
  0.758003371274272      -0.560986210693852       4.154946789324107E-002
  -1.16760844478296        1.41573057384293      -0.164308894035196     
  0.743583945648480       0.182734823270787      -2.767433117595887E-002
 -0.177292204748422       0.233958411630500       0.623754430116701     
  0.328962513624314      -0.893394864739742      -0.538425503498220     
 -0.977301522860057       0.260341866470868       0.325003554634450     
 -0.508607278893456      -0.525027058940436      -0.426891197992208     
  0.337350589761683       -1.02492134500212      -0.601152414516978     
   1.12331026122650      -0.244865672674557      -0.849190371680254     
 -9.899379477085577E-003   3.03248847966011       0.426581456400161     
 -0.180818004513991      -0.440497426057417        1.17055951383614     
 -4.721250850312394E-002  0.246221688747780       0.423632376779395     
  0.908791939469612       9.430225356661372E-002 -0.393697834122754     
 -0.347756776127726      -0.211169652063719       8.471151364799910E-002
  0.389115533214708      -0.168285515160238       -1.58788674152249     
  7.867397144414078E-002  0.465655862120595       0.118138828118519     
 -0.546877102635162      -0.270387477218807      -0.437522753593271     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.22785657559050        12.6053477899994        10.3204469114020     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.29585283105696       -10.1860550607485       -2.36044710183176     
**************************************************
     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
--------------------------------------------------
  6.311816937747894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.91722670038042      -5.620318496590850E-002  0.128841171863593     
  2.944724849646742E-002   7.98394493356064       0.101850020088217     
 -2.365446977327117E-002 -2.442722528676975E-002   7.92937732854731     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.40676854185737        6.73984492800052        3.23423816914642     
   3.55358097476743        6.94698536559829        3.34322850742842     
   7.73513921741974        3.04174753651564        3.24017853822454     
   7.65209839072326        6.75955390775984        7.24332824226907     
   3.63479592555460        2.93882150776587        3.03377010289466     
   3.56383604351384        6.98976001722875        7.11928650619547     
   7.37123442533584        2.94841069569404        7.10941789792116     
   3.24134022671942        3.21433186753505        6.97906472767169     
   1.64381538236875        1.06721689975168        5.06713435233140     
   5.49318746462801       0.784532409169917        5.15730890242541     
   1.57129831835435        4.77928397922705        5.03325912867422     
   5.52542983952485        4.83691844165191        5.11767154941635     
   1.44000325056071        1.05075030632986        1.05191020180127     
   5.48797518374321        1.11676098317339        1.20895658606668     
   1.48402728800760        5.04303158768777        1.19020185258233     
   5.47247568130701        4.92823102646819        1.19271062013503     
   1.01702341942623       0.846434671682088        3.27580136400589     
   1.65975985422629        6.98998169533612        5.38989445514814     
   7.74401153522812        1.09450024332826        5.50529389776898     
   5.59558119953977        1.47804063926437        3.07206621455768     
   5.29433179658779        6.85057227367458        5.01574250266367     
   3.43739146278861        1.00516832746100        4.77070363945869     
   1.80524487392109        5.09852197494102        3.10383019917260     
   1.58499952699132        2.93776957745348        4.91703668275590     
   7.62761435335805        4.64035386777143        5.08970575966915     
   5.06196274828123        4.71015754716396        3.12098266065332     
   5.45987532938625        2.97530549422974        5.41028908762524     
   3.42845676902191        5.11632333729524        5.50641510872756     
   2.05298263606151        1.08301720521682        6.94286605103370     
   1.21980702224849        6.98450111550074        1.17784460703060     
   7.39015548789517        1.56297735143142        1.10534489653000     
   5.22930701964971       0.612543966666146        7.31442250789695     
   5.87960071288757        6.65744382936566        1.72404209571016     
   3.49750247752619       0.892726271598019        1.34690232028537     
   1.18955030217058        4.73105485370587        7.16386584344749     
   1.64051864692055        3.12819524691948        1.38336844661509     
   7.43936435671009        4.79433477877570        1.61303405526598     
   5.89536605116146        5.36194248122315        7.44847285330869     
   5.04238227292034        3.14933218052847       0.669913108189261     
   3.59985534989015        5.39054928976897       0.938928458394188     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.722171689478     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.38972054296108       0.961162377241145       0.618197218659404     
 -0.582750733348232       5.991394899261419E-002 -0.875026511330075     
  -1.13992779253170       -2.33290775889910      -0.421079669084799     
  5.111499175523945E-002   1.17818317134117      -0.206095543493054     
 -0.270723949709533       -1.11839082025012      -0.218833194793802     
 -4.236924589184119E-003  0.952952419237480       0.387070676739640     
 -0.977809478832721      -0.538794930974737      -3.590110687690867E-002
   1.42311872976633       -1.40278470775057        1.14942356982893     
  -1.65351344625879       -2.51557643878400       0.118311750582818     
  0.496873067493601        2.11588020138889       0.324130722334437     
  0.604584494746618        3.51976149584200       0.974011587334792     
 -0.615148888924009       0.370603002813761       0.622657350894653     
  0.821715584460796       9.317751799433570E-002  0.706793462043259     
 -0.643019018494808      -0.245508943865355      -0.375139021432218     
  0.878634363826152      -0.387835587790339       0.243428178191609     
 -0.330057425010314       0.109993876420700        1.31885907438064     
  0.799801616174300      -3.724998152743365E-002  -1.38178917478322     
 -0.539417873426086      -7.613304522397968E-002 -0.176664670391924     
  -2.10109444312523      -0.284255834490930        1.41037545522492     
  0.375568601463214      -0.278679531482106       0.126941235745014     
   1.20821913936173      -0.668051802277605      -0.463077265502144     
  0.969137057791256      -8.433876013727558E-002 -0.915998639197399     
 -4.824772042362362E-002  0.404525587647591      -9.476762745510761E-002
   1.03441212909964      -0.221692708280216      -0.114652791143553     
  -1.85773843969915        1.25732487878647      -0.520819870976673     
  0.461795415366084      -0.101965611841411      -0.103389950526537     
 -0.241622518082684       0.104218110605397       0.638863409129410     
  0.649902313192218       -1.18352662940707      -0.370334177859899     
 -0.639896312458495       0.591543583553776       0.787970443896491     
 -0.310013171999802      -0.483006355565521      -0.765679061082061     
  0.276311387774151      -0.750802780027935      -0.649080022222228     
  0.978326388383759      -0.316969794661765      -0.923052780319072     
 -0.893008606855910        2.30387950384084      -0.105387330912597     
 -0.155067712687276      -0.521278118464174        1.16905880841439     
  0.195995521856253       0.302007243634986       0.400763003068921     
  0.870498684851242       0.267523775008279      -0.292156346989451     
 -0.161813362023754      -0.787715235390602       5.683822166481750E-002
  2.846094568452278E-002 -0.341577527065128       -2.20751815420495     
  0.354940461378083       0.335483852383841       0.377659828371865     
 -0.695388549798972      -0.249468431310217      -0.231646788780700     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   12.8538698794117        11.6166862556453        11.5677843326328     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.40428280126883       -10.7106292295571       -2.52960345673849     
**************************************************
     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
--------------------------------------------------
  6.311816937747894E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.08603245127167       0.115371308115500      -0.401148542743103     
  2.935684108666050E-002   7.86143369999729      -2.134560287432382E-002
 -2.409270612711503E-002 -2.487977815540585E-002   8.07628154750622     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.26852788080089        7.12487136700216        2.40534404802791     
   3.26947895024942        7.14676903840208        2.79997434501707     
   7.41427144144838        3.35101042893829        2.39065021600003     
   7.06456886425323        7.17835445378603        6.68442190469644     
   3.36993730890931        3.11838418595010        2.81349658827310     
   3.26063039567507        7.02229549303855        6.71909561349047     
   7.20245794686276        3.26645772404174        6.60109422785224     
   2.98626605205094        3.04545071301156        6.72439993773223     
  0.885655733586775       0.956836175704603        4.87620650610629     
   5.23756090452150        1.15777003614526        4.70526323451702     
   1.19420047140206        5.02032525170947        4.96841558929398     
   5.19198482543291        5.18305602801622        4.74497946424936     
   1.13714718402805        1.19387902686029       0.908150861458782     
   5.07642450078867        1.13515195244197       0.802945473260775     
   1.16974121857252        5.10042649411605       0.849837470074388     
   5.23598012376736        5.07307805271883       0.739331363788294     
  0.282927744657380        1.16839682591394        3.05449030265564     
   1.47873410818689        6.83107729980604        4.39919345338341     
   7.19118245512429       0.808261656553542        4.96270509305709     
   5.49344646656766       0.764888822793678        2.69907686979679     
   4.65775521366446        7.00260337951926        4.96994285867727     
   3.27524296982419        1.25099689071084        4.37912890623367     
   1.55416500662260        4.25513265318731        2.53742760098003     
  0.713394234416592        3.08391668173032        5.17327657912591     
   7.38963932901935        5.47469473646866        4.07502006767687     
   4.85066211047145        5.43692772840153        2.82964048829028     
   5.44007225678177        3.29823285785811        4.43724541583043     
   3.28081512790432        4.61734030184352        4.99044079530842     
   1.51736259658601       0.700697554620311        6.97850328696722     
   1.12162369737292        6.87028966604371        1.25277574884172     
   7.25174294883207        1.24551665664811       0.270884109547185     
   4.92931941431537        1.56335028688980        6.76285830764167     
   5.31612865194769        7.07775882987081       0.519455133440086     
   3.04356200145576        1.02861608269911        1.27619604637879     
  0.917347902225878        5.31692941985395        6.92185835751184     
   1.02594527980288        3.24227717532466       0.352760543997257     
   7.03087328599522        5.12061154153451       0.696004363820752     
   5.66891344296754        5.03865406118386        6.52106416476927     
   4.96605111150923        3.22049392450413        1.14695911691869     
   3.33381626083567        4.95595089953522       0.273810688520814     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.749312350243     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.112215520522924      -0.615522107949091       0.199595903149678     
 -0.214739384780308      -0.647979355424400       0.382197206089623     
  -1.03344856238196       3.291515827431810E-002   1.26254314257821     
  0.780031784123882      -0.838265224666163       0.792727084865127     
   1.33717999504805       7.872287006372854E-003  0.626413335370707     
 -0.954890077512961      -0.866394308409028        1.05907725693604     
 -0.410461545133841      -0.443192968312606      -0.484804862057772     
  0.155815355167455       8.399239464611664E-002  0.640234750300795     
   1.92920168819775       0.423178501798785       0.211651551100658     
 -0.463745688047308       0.543604625519921      -0.399155104123195     
 -0.597238376734754       4.717573180329419E-002 -0.937352102488544     
  8.783047545801607E-003  -1.47321299077729       -2.01014733841917     
 -0.696447724619312      -0.886171615290176      -0.437670962509056     
  0.850936292828836        1.01500860729999      -0.558366338151511     
  0.917599153642209       -1.61783139460070       -1.64178861081052     
  -3.00025189732137       0.370335815852220      -0.660046810242700     
   1.90952127075564       0.620119564471558      -0.203991497225238     
  0.348534747212527       0.686631100746232       0.479429325710294     
  -2.53888289032556       2.293699229973396E-002  0.762229282848858     
 -0.791415489806890       0.765447396721225       0.495433376762116     
   1.28009145665620      -9.172278831956818E-002  0.143154147202404     
  0.212762181663458       0.603414118725111       0.513208467718873     
  -1.69648153715637        1.75221589689454       0.862154520231715     
  0.754968827260322      -0.348090496976131       9.018752301481152E-002
 -0.672334344199484      -0.543229603087684       0.452670879710710     
  0.231933693674098      -0.147225359138367       0.213954572927583     
  0.887770713965916      -0.271551279297571      -0.228081770732086     
  -1.20762626869519       0.520028398067194       0.618677100675000     
 -0.359898997511406       0.688216124715775       -1.09739448856067     
  6.853731409558347E-003   1.02796085397885       0.328601475138654     
  0.222305013868320       0.279391293023740      -0.374577335783857     
 -0.286231086771439      -0.670111031968885       9.735798463498178E-002
 -0.483587351737494       0.344047088410424      -0.946312783600509     
 -7.688478148049900E-002  0.924643601762309      -0.557922234630548     
 -0.415494817493367       0.767312203317521       0.584275318722103     
  0.215389549644582       -1.38155422311849      -0.159102496977157     
   2.29803661258262      -0.426034882628284       0.575899865029913     
  0.119903839066375       0.434280872079045       0.244618878204196     
   1.62171848307986       -1.59182915995251      -0.550118306472325     
 -8.392707536385302E-002  0.900066691150084      -0.388608838134180     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6720677357096       -2.45582320768824       -18.5714351954861     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.9402215778968       -9.04312274020343        13.5855519201181     
**************************************************
     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
--------------------------------------------------
  6.252700510835385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09477469818906       0.101791934133501      -0.406564350064097     
  2.937209943432133E-002   7.87293220379801      -1.206205992175049E-002
 -2.410520184804640E-002 -2.489268209252169E-002   8.08047032397509     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27273552670821        7.15111479247306        2.42120659280002     
   3.29367679338288        7.15997687778046        2.78897174154723     
   7.42769763658984        3.36246075174929        2.37744500364478     
   7.06272271384133        7.16674562430949        6.72052587134341     
   3.38343291703150        3.11597283966260        2.82599816441589     
   3.25541777817720        7.02992693525668        6.75272977854818     
   7.19101210187024        3.27433723599945        6.59698364080185     
   3.00052275252697        3.02111360336721        6.71293418350990     
  0.891985087689018       0.928829842629169        4.85481062109776     
   5.24537525862412        1.14656341746572        4.73217500487651     
   1.20215446492552        5.04274174530492        5.00598562475978     
   5.23233902678794        5.22152341539968        4.73513226453453     
   1.15586361650874        1.21665941255132       0.906062478304106     
   5.05950995307278        1.13173001947398       0.799875985601514     
   1.13227700200674        5.10022081500947       0.858318286125306     
   5.22748846076082        5.09877289303789       0.724439501657773     
  0.301308132934859        1.11524202547797        3.05751889419304     
   1.45566093941832        6.82851195389013        4.47671266633631     
   7.18164296226042       0.761492819520450        5.02668278342934     
   5.51457634870523       0.726803052315809        2.63669897030036     
   4.65155310896980        7.05011960030744        4.96046927340792     
   3.32561223739041        1.21868662279583        4.39303094342693     
   1.55383068797683        4.21810915983227        2.51687400947586     
  0.675771994164127        3.08655674177393        5.17083526959492     
   7.39747266778553        5.54208760767375        4.13354772834221     
   4.87417993073131        5.45653345131704        2.82131634325657     
   5.51416459993601        3.25323718347954        4.41895120266561     
   3.28590720864256        4.61490089619281        4.96732104050605     
   1.49708183717257       0.710952073627401        6.98882293981483     
   1.12500639105876        6.94095623732938        1.24800670449458     
   7.26707914265195        1.24010708964663       0.301041608304460     
   4.87687492947067        1.58776457485769        6.77589360025593     
   5.29269191421646        7.06399962089330       0.498609363626108     
   3.00031515289189        1.04167221400533        1.21957008246617     
  0.899458562082756        5.36756342443041        6.94428451412518     
   1.00555056624475        3.19745831921839       0.327253342894619     
   7.01246533970801        5.09134829058651       0.737320042557049     
   5.71546143480020        5.01184473887921        6.54042110815692     
   4.94182024137479        3.22603672346925        1.15186869579956     
   3.38781395128219        4.98279284236579       0.207046748685751     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.468639036146     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -4.097253886851461E-002  -1.14077248156637       2.229672409459351E-002
 -0.475386465002208      -0.621527168989876       0.539495219483230     
  -1.05366542262839      -0.506133416110965        1.52544503453749     
   1.09268424193177      -0.769455027572386       0.788031048828350     
   1.40907373849089       7.606099127202390E-002  0.767883643218683     
  -1.13343495134263      -0.785250082022411       0.887328564146766     
 -0.219953565207528      -0.942098514423569      -0.644606678486395     
 -6.389657220523619E-002  0.316093346047913       0.634157011482170     
   1.40023957534917       0.517682948166352       0.904358090959575     
 -0.334846406990870       0.517287306138725      -0.483996901284262     
 -0.825054321684024      -0.379590206724760      -0.954635051760342     
  0.118439079626867       -1.66183460974359       -1.62654614760563     
  -1.58852598972256       -1.13312531849150      -0.698017925259394     
   1.11222547536833        1.04172568976441      -0.753990985929339     
   1.07395914234833       -1.03100628999960       -1.79183788326427     
  -2.96267042075538      -0.161842630882109      -0.633461133762019     
   1.87732363457638        1.32294937926273      -5.962079260365537E-002
  0.900566548468125        1.23330105775089      -6.891552278111636E-002
  -2.30520594645136       0.379526378016223       0.180501968267857     
  -1.22170054744111        1.02842231381331       0.345359509418200     
   1.46180911791128      -0.441142566001436       0.266373857078321     
  4.422844722682459E-002  0.914642479914277       0.245863777155815     
  -1.66774132018835        1.89871181013770       0.617946765443180     
  0.909154682918894      -0.350867029217694      -6.243033264650582E-002
 -0.700993884128436      -0.810357130118491       0.382932057862845     
  0.137223770064384      -0.138930656021011       0.378837016250561     
  0.576402663525628      -0.134462191656394      -0.230128642798391     
  -1.23848356692971       0.399936457190138       0.655805591782775     
 -0.101481862257858       0.554813884446477       -1.30921353216085     
  5.970879846380567E-002 -7.983716108101695E-002  0.288952263606870     
  0.186614258524998       0.332694797748338      -0.472215240125523     
 -7.488390618140367E-002 -0.818112946886410       0.703154907880613     
 -0.497850140760979       0.732670337247973      -0.946149332215912     
  0.641362025888441       0.801922129194445      -6.407793520672347E-002
 -0.377799706409679       0.471521345251603        1.12314178221417     
  0.456260659841852      -0.615451085800491       9.208933159976518E-002
   2.70786050778825      -0.232861581496681       0.551685945863116     
 -0.323461362314518       0.833836785676067      -0.277479551687875     
   1.59815582185104       -1.51911239898436      -0.505043049442946     
 -0.579616130230819       0.879590039571605      -0.321774956589916     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.91949189841700       -16.2195138683923       -15.5964390230198     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.6863214504710       -7.56886823914958        12.4969622531464     
**************************************************
     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
--------------------------------------------------
  6.252700510835385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10658817476491       8.622591066690628E-002 -0.411265263025393     
  2.940134560071001E-002   7.88590508764036      -5.636833811603358E-003
 -2.411788492518594E-002 -2.490577950648244E-002   8.08472190539960     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.27944295622968        7.17610161643057        2.43654886180872     
   3.31804695957663        7.17322950294818        2.77578086125386     
   7.44172700429410        3.37210806894247        2.36721339792822     
   7.06632424840670        7.15476496017880        6.75637788314455     
   3.39921029556645        3.11322819068662        2.83777800039243     
   3.24909501171019        7.03519911736150        6.78575349930814     
   7.18298580000467        3.27948729642233        6.59058814307909     
   3.01675593602739        2.99764954619886        6.70211915451472     
  0.903296381538771       0.903483600820226        4.83665843996729     
   5.25481897161181        1.13767931216979        4.75993446091981     
   1.20513243028025        5.06537250605560        5.03695326459576     
   5.27659369794022        5.25257403463414        4.71570751247773     
   1.16877994501784        1.23201077246937       0.902374619847225     
   5.04806061685534        1.13334155699135       0.793415111853617     
   1.09971015410967        5.09928475256808       0.857905609217159     
   5.20791666455216        5.12327777561030       0.706273528442470     
  0.348691712158662        1.08533127679621        3.05723211076834     
   1.44670521694048        6.83994461885015        4.55501285937404     
   7.14821988952424       0.711901776056644        5.09585904313005     
   5.51967817927752       0.698203607634962        2.58536392886584     
   4.66687893998217        7.09018021665339        4.95536782044075     
   3.36521827191613        1.20042665783154        4.41467918932134     
   1.52583245746331        4.20610399652934        2.49518578034677     
  0.647602374909699        3.08615197663825        5.16869038785779     
   7.40180923771023        5.59653234535709        4.19663479759561     
   4.89526428309107        5.47264087929977        2.81341964293969     
   5.59720539259472        3.20443730790841        4.40162558036615     
   3.26974427857890        4.61829669856676        4.95766151720916     
   1.47657393177260       0.730402391850742        6.98359804249490     
   1.13285764371525        7.01371665159052        1.24486001931021     
   7.29114938203878        1.23987538099300       0.322780326260818     
   4.82325785366640        1.59929037398566        6.79455717614686     
   5.26297082547071        7.05476823793042       0.463110720119331     
   2.96686630375620        1.06768527227394        1.15931916984997     
  0.878927548257059        5.42682843725160        6.97711347039780     
  0.992197037831645        3.13787880294807       0.305337007495769     
   7.02866755609864        5.06152992012130       0.784660256232379     
   5.75688798399085        4.99628580722331        6.56119760448745     
   4.94918022893855        3.22081502357194        1.14641602425244     
   3.43228609688613        5.02663499728221       0.131470579041015     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.366810238898     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.104626554675177       -1.45195743011406      -7.825681938408816E-002
 -0.660339012812890      -0.424924382685105       0.707080923634534     
  -1.08774373662171       -1.02107675176403        1.72130796478815     
   1.28645445527240      -0.717843626589371       0.787119175827770     
   1.18621233013821       0.227593655691007       0.826958512300004     
  -1.22088852072123      -0.557502621863431       0.497827978822608     
  3.762024845566160E-002  -1.40548369576642      -0.709603238733308     
 -0.451779340790219       0.472708817514280       0.569521728459947     
  0.859390121032425       0.652002707277343        1.75790803089566     
 -0.152672494553130       0.449317324121750      -0.482699124861564     
 -0.974912288501475      -0.792153015918857      -0.928399915773754     
  0.182448986053132       -1.54645663815600      -0.995026941684214     
  -2.45661780290280       -1.29809656210541      -0.958829816964336     
   1.30002439619098        1.04342833660734       -1.01777596917762     
   1.11281202250992      -0.605030338673045       -1.87337663648403     
  -1.82910187156804      -0.690097256014533      -0.546924981302985     
   1.65724320627292        1.57020619782113       3.478470852869247E-003
   1.21863415921180        1.53793412182302      -0.511933438375379     
  -1.49611120406290       0.821609894686256      -0.585450759788975     
  -1.48230428246859        1.13714401682989       0.210717650070675     
   1.40727334904648      -0.591598652164312       0.358132044209487     
 -0.387964028376031        1.20953732908161      -0.148878234783809     
  -1.10113498256014        1.81582655172918       0.509593563343518     
  0.995321165959232      -0.224610657211794      -0.154573281342185     
 -0.621646509650550      -0.931209117537339       0.192178252493858     
  3.837368183182168E-002 -0.173886110442773       0.446466082689096     
  0.141526020635191      -0.229665774184468      -0.225814978857654     
  -1.14873454618364       0.231325444557764       0.548894712342091     
  9.689039286406137E-002  0.375941040087517       -1.44381111078419     
  9.526174427050146E-002 -0.845952550930413       0.312996245196966     
 -3.767402096743894E-002  0.279913393754327      -0.470707662261882     
  0.250204249885433      -0.967123059126755        1.11539267409781     
 -0.446339950409017        1.13413724084683      -0.745173484079967     
   1.55749087007762       0.618967881122232       0.439796956514188     
 -0.296407458546688       0.106439694566343        1.45653670402396     
  0.689266110847912       0.198069309085917       0.222276321510901     
   2.10991496533870       0.142799380874255       0.374093069571320     
 -0.702084411311904        1.09534339164875      -0.726090038617414     
   1.25784667827387       -1.29949340479961      -0.354479268439525     
  -1.03154090882941       0.626351433147854      -9.857535035568929E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.39354170539065       -24.9947402764908       -15.0433894664195     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -13.9676546330530       -5.07203948789741        13.1286409176878     
**************************************************
     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
--------------------------------------------------
  6.252700510835385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.11797084430569       7.142095936902275E-002 -0.414323362197097     
  2.943873920624750E-002   7.90032755381763      -1.356624337018608E-004
 -2.412589712543627E-002 -2.491405345312565E-002   8.08740773009064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.28682652806484        7.20160408171043        2.45194682262069     
   3.33974814393167        7.18926549524290        2.76233332666377     
   7.45478457331575        3.38249471254561        2.36003891323518     
   7.07157295526292        7.14341615388721        6.79228063238265     
   3.41603727194706        3.11237409400722        2.85209868896899     
   3.24239577962282        7.04058510888318        6.81886699959511     
   7.17495364279379        3.28202524108102        6.58128972817858     
   3.03379544511052        2.97581780496634        6.69222904206402     
  0.917957035487847       0.880550559192151        4.82441261522503     
   5.26354263960424        1.13426485638117        4.78656914844228     
   1.20046214312711        5.08584379590511        5.06242344083664     
   5.32272442381375        5.27908272430728        4.69192100643624     
   1.17185556588312        1.24178846787208       0.895060805686050     
   5.04112947902647        1.14370201282926       0.783176839336298     
   1.07174502605560        5.10018741422897       0.849627664519788     
   5.18022129889579        5.14866413595917       0.685067292199041     
  0.419879379853623        1.08050019482633        3.05461081439737     
   1.45491750487023        6.86857346606997        4.62506956119291     
   7.10359061752257       0.672902786621470        5.15821794358576     
   5.50399621068595       0.684303831368105        2.54050217771546     
   4.69835662329537        7.12954427503745        4.94908983959266     
   3.39261310143972        1.19958890988609        4.43831436413656     
   1.48604144446610        4.21834911171245        2.47733256882245     
  0.632650962374546        3.08024276211252        5.16642083390182     
   7.39771235020786        5.63881178067486        4.26375220700698     
   4.91553313031673        5.48507138874315        2.80142157113016     
   5.68014872063695        3.15707696624511        4.38183330324047     
   3.23497525263910        4.63140595909663        4.96096990920229     
   1.45713983189472       0.756601095447636        6.95615710863188     
   1.14426507325324        7.07807179900859        1.24306750987040     
   7.31695301011546        1.24401110841649       0.340573313780552     
   4.77225244668416        1.59595285825423        6.82823772418208     
   5.23021327050646        7.05576606390552       0.419364494803264     
   2.95453275704398        1.10212092070890        1.10433648979971     
  0.856742588851237        5.49172575772541        7.02114235937531     
  0.990818427260163        3.08069332203342       0.283643596445591     
   7.07921377179139        5.04188586640186       0.834128273807076     
   5.78671427311668        4.99742730885268        6.57655684725399     
   4.97303046458154        3.21071620227181        1.13827810389131     
   3.45647195980053        5.08414693853523       5.456468888595965E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.370259531766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.325282071604731       -1.36157550035063      -9.339748483783443E-002
 -0.827871856718541      -0.167110075713036       0.892950275109105     
  -1.06873791786988       -1.55550136142518        1.90793212739248     
   1.39480985880266      -0.599127868797130       0.711119333061827     
  0.796833404549174       0.360706331536389       0.792113690790477     
  -1.29429975453353      -0.148318171609153      -0.100955003824546     
  0.384287782244480       -1.75163851832305      -0.709518383751940     
  -1.02651263399169       0.609285469265550       0.503874787839560     
  0.605120770751953       0.913061258619466        2.54588142270337     
  6.928204977255773E-003  0.336646874696884      -0.489597248614658     
 -0.996108274869948      -0.942647999916935      -0.838679616595451     
  0.116137946880973       -1.27882463200031      -0.427011086960639     
  -2.83410846989516       -1.43542417521903       -1.08421621257771     
   1.34419277051144        1.03591119228633       -1.29563041549273     
   1.09406423172485      -0.317959894439049       -1.76962394257023     
 -0.345133600145437       -1.13606743296510      -0.365191434190105     
   1.22035929459997        1.39319433034280      -0.123632966733687     
   1.26412216396901        1.35685180979800      -0.797473188828784     
 -0.762472874291142        1.18025939967625       -1.17653839904306     
  -1.44488860127322        1.04363459701509       0.176858545918921     
   1.14440564295526      -0.785828828191158       0.424700968307878     
 -0.729020294272401        1.43725354391470      -0.481804987164690     
 -0.327160402988108        1.60388750568060       0.534295311476193     
  0.996861447377637       3.607426959924406E-002 -0.154708274553345     
 -0.453356965025196      -0.910672169651529      -7.855528850516159E-002
 -2.314471053313910E-002 -0.209389466953067       0.483407998225453     
 -0.321657060374317      -0.229617272644052      -0.123433866296313     
 -0.893129174652804       7.751808364375254E-002  0.356692998127949     
  0.241792609501287       0.176721993521724       -1.39576225214312     
  0.111821354598959       -1.22643214327492       0.380745004102268     
 -0.375808450206524       0.162576065488106      -0.414654464464613     
  0.692397196145954       -1.11585490926750        1.24887109270391     
 -0.311938005739556        1.35740418007305      -0.414076984758069     
   2.12905447317907       0.434600686792938       0.784485714270897     
 -0.189470037114148      -0.276890043518738        1.34932212733479     
  0.783419166141073       0.920316957790813       0.201934274003511     
  0.873285635354217       0.657700132668323      -4.019866478861851E-003
 -0.916127895286917        1.12105411150280      -0.969975617438570     
  0.852913618843436      -0.921755620328529      -0.237742977879012     
  -1.24604758366573       0.140480004863167       0.250820120839026     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -2.39681357105784       -27.4379345130354       -15.6264170018679     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.7496388229727       -3.79180904618991        14.3383946565814     
**************************************************
     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
--------------------------------------------------
  6.252700510835385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13237324868751       5.683856572508503E-002 -0.417392705107301     
  2.947756868248068E-002   7.91406537477732       4.023834091615695E-003
 -2.412858442454933E-002 -2.491682854221445E-002   8.08830855809054     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.29854178814622        7.22501073293859        2.46647937080485     
   3.35993277926295        7.20557810622738        2.74659205886875     
   7.46958612419947        3.39018922716213        2.35441353171680     
   7.07909664132000        7.13017978230754        6.82552254317010     
   3.43526775350660        3.11195431852351        2.86666514738005     
   3.23412527476494        7.04617061674942        6.84811813625418     
   7.17079014094224        3.28164836486757        6.56854634658726     
   3.05101696402040        2.95430089134294        6.68081156057327     
  0.937727241384738       0.861254885557021        4.81989883740558     
   5.27161371771039        1.13550234066968        4.81055115733930     
   1.19284700163029        5.10335593347477        5.08292519488339     
   5.37571876939000        5.30011001687213        4.66740376791123     
   1.16423089834807        1.24713252557200       0.882333367196635     
   5.04107786027362        1.15885299784119       0.766289268910050     
   1.04741852860748        5.10017091755697       0.835537260244885     
   5.15430616614095        5.16977101523897       0.661450626309843     
  0.508980102580239        1.09839680299638        3.04820448745355     
   1.48529748521127        6.91098160003157        4.67951728494423     
   7.04997849737763       0.650941905376296        5.20282275967240     
   5.47520047387038       0.681731289794373        2.50707247245062     
   4.74415324155204        7.15462402682642        4.94805517021923     
   3.40855064047252        1.21697304593149        4.45678187599982     
   1.44691161711834        4.24887752045621        2.46182026451422     
  0.631120630570969        3.07177912995439        5.15939109777970     
   7.39084123170792        5.66476088181482        4.33026363679487     
   4.93611465007135        5.48822781957006        2.78495641195657     
   5.75787119136707        3.10572915476577        4.35757682911308     
   3.19228060497928        4.65050394743588        4.96398770214965     
   1.44017102174846       0.786123622612558        6.90243359193597     
   1.15734997192861        7.12785359712638        1.23702534638714     
   7.34267336868124        1.25216031626654       0.352313031455866     
   4.73421643761497        1.58058609450865        6.87487508767030     
   5.19335703659875        7.06832488058995       0.371875754352182     
   2.96984220987378        1.13552941605411        1.05912965686175     
  0.833234205694573        5.55333704046697        7.07921872413050     
  0.997962784413094        3.03276576083828       0.264116056268471     
   7.14598537757293        5.03292694582935       0.880743255835025     
   5.80752042946064        5.01172933518747        6.57966946769792     
   5.01086658418126        3.19313168005532        1.13098419464337     
   3.45983916432876        5.14282885975757      -1.945065973616290E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.389560820826     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.474346507824853      -0.914206230480017      -7.970547084548958E-002
 -0.928211571330388       9.180944759376733E-002   1.04294769324272     
 -0.987426110828533       -2.10384804660213        2.09177391057903     
   1.36291167897090      -0.306300998476644       0.505567687598598     
  0.421301793531900       0.405555929651936       0.662032756288534     
  -1.33790682655444       0.429679667627111      -0.789645543778753     
  0.709163196818904       -1.97388110688905      -0.699421318990661     
  -1.58459614475297       0.721285069781081       0.448183128266145     
  0.500390367336524        1.32039702629347        3.00959377104855     
 -1.893300637908359E-002  0.183243316347440      -0.569996393765648     
 -0.874360651613352      -0.855611203560642      -0.749504723628408     
 -0.148929779665931      -0.972821402915634      -2.739967943529804E-002
  -2.38282213198909       -1.58369376357177      -0.998322228534864     
   1.22797081666460        1.01582452579918       -1.42883795622187     
   1.15773659098272      -0.113527159313487       -1.38681795341635     
  0.557483026628393       -1.36564456034097      -0.159814664837084     
  0.696512087873401       0.960222904135447      -0.272454049082551     
   1.04881206457527       0.726106014800731      -0.943785629706936     
  1.123149722880603E-002   1.29116195035501       -1.38222953492822     
  -1.08425552967786       0.710610104127168       0.286343730511208     
  0.734308043262551      -0.892441044598256       0.385480192052402     
 -0.841749170575342        1.51028875114862      -0.642507610916756     
  0.385012848583866        1.33894242883964       0.648262723240244     
  0.906801319429125       0.350944654972881      -5.593106073752599E-002
 -0.160059352169175      -0.771864212374500      -0.378491127266923     
 -1.362854216638841E-002 -0.211270718069258       0.488829712670624     
 -0.717598931584677      -4.003319465219540E-002  5.928228638606496E-002
 -0.600629265813086      -6.735388715009206E-002  0.197833236626246     
  0.311122479091317       1.855570718629975E-003  -1.16881185303751     
  8.668993999246860E-002  -1.30866323379976       0.469230281884753     
 -0.672312714751225       1.080328053116728E-003 -0.332611037848090     
   1.10195698612762       -1.16254012419328        1.02263245618978     
 -4.873096187516589E-002   1.16110362045370      -2.970031103919579E-002
   1.85615460662273       0.286970606492757       0.921441139658655     
 -0.106037922461387      -0.615944495502781       0.719629981801081     
  0.737772682530687        1.52657794244431       7.354117536569817E-002
 -0.205738064329960        1.21374875062574      -0.497256052863842     
 -0.948552783917919       0.894568826386464      -0.989846493066816     
  0.518581638384263      -0.323943392149102      -0.197830130916802     
  -1.15365989140465      -0.580604259671481       0.741938989868376     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -6.20427473842393       -26.4797850656297       -15.6345462125567     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.8198930644365       -4.25137904558638        16.0550058982354     
**************************************************
     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
--------------------------------------------------
  6.252700510835385E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14621784734814       4.204689820995467E-002 -0.417378985149092     
  2.950989294470370E-002   7.92683112981363       9.153522694000439E-003
 -2.413271571920148E-002 -2.492109479997578E-002   8.08969343775501     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.30880249106238        7.24506934138640        2.48435857984542     
   3.37740460179460        7.22058788117526        2.73466468554941     
   7.48199387365922        3.39276758450990        2.35709990774844     
   7.08772852317505        7.11525547838382        6.86268470479560     
   3.45424650811650        3.11274644652361        2.88393454000597     
   3.22397249631445        7.05121540346015        6.88096967581128     
   7.16898454608721        3.27733196529257        6.55852210747617     
   3.06545392867620        2.93140324532619        6.67199907694617     
  0.961829027213604       0.849557573376866        4.82738354718598     
   5.27844224162661        1.13886474703607        4.83282574389714     
   1.17957822447537        5.11617055538995        5.10045469127785     
   5.43170191615794        5.31663498627453        4.64746288352668     
   1.14883018799822        1.24815719361377       0.866713845035533     
   5.04506237457171        1.17639057605207       0.744367603331844     
   1.02605596180348        5.09828566517023       0.817499655612982     
   5.13139535737299        5.18337458827154       0.644550863574852     
  0.606644559501512        1.12962712523755        3.03956548474314     
   1.53034750185813        6.96247847652724        4.72453571744919     
   6.99699649435569       0.644901896147624        5.23083615227940     
   5.43251887072917       0.688453597537295        2.48838534346451     
   4.79764713993236        7.17097262762861        4.95389975058611     
   3.41311294399560        1.25314248965312        4.47014676486757     
   1.41834907392355        4.29019503082517        2.45460174967364     
  0.648394359458658        3.06228061378325        5.14998823964728     
   7.37907169461245        5.67954351076981        4.39430395583074     
   4.95105160665588        5.48580197460864        2.76685494788366     
   5.81900811561877        3.05192867909918        4.33740348267362     
   3.14276309062254        4.67246539206045        4.97274201621077     
   1.42545369311693       0.815285281033113        6.83112515451279     
   1.17209603779663        7.16249846823000        1.23556868707503     
   7.36219286635938        1.26357016035000       0.363676811788217     
   4.71101724155912        1.54893283825788        6.93067745578249     
   5.15469414338215        7.09066612376117       0.328299026715197     
   3.00364072966645        1.16803487688762        1.03331593230746     
  0.805116976715326        5.60956030800082        7.14200404348788     
   1.01024425249147        2.99651847105968       0.250031869753581     
   7.21134203403667        5.03903226389776       0.921349006521004     
   5.81516114684201        5.03847485234203        6.58018738378984     
   5.05941842475552        3.16999300710363        1.12590561679311     
   3.44215691829052        5.18985272357968      -8.220854656518710E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.265297310310     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.539934388416983      -0.340675978023807      -5.599099929526576E-002
  -1.00580251292038       0.334918085237347        1.17683103533198     
 -0.808385676266870       -2.51807327547718        2.16009374219347     
   1.13431295643154       0.156105796155685       0.133540119248941     
  0.120997596622738       0.349791960367280       0.505128185833616     
  -1.33716459593747        1.07722243863550       -1.55325024055799     
  0.887911461010187       -2.01092433790670      -0.703481105766974     
  -1.97525382265215       0.808483350000448       0.357115228596061     
  0.443484969753691        1.78482281153128        2.92585849549844     
 -0.338384911498872       9.940082876235344E-003 -0.737946862855854     
 -0.559961063086334      -0.621085368045983      -0.711293777497380     
 -0.613486108229768      -0.661744339305878       0.285370943359330     
  -1.44859080510326       -1.70388571368351      -0.701087679711837     
   1.08124023371781       0.866142079499439       -1.18670304331517     
   1.36192642271628      -3.731434285523205E-002 -0.607943787441411     
  0.831110270210988       -1.34697478593009      -9.471943366452179E-002
  0.198164902059022       0.513428015075586      -0.309505230304920     
  0.699250441703310      -0.131187677733677       -1.01410794893389     
  0.900338792044333        1.12468125109880       -1.17691249740408     
 -0.551867609512215       0.293491497115376       0.329576443880940     
  0.250770616812855      -0.837189882821529       0.300657866497544     
 -0.754891487846867        1.45548126190079      -0.617031822784126     
  0.825842661376963        1.07826594364256       0.716796551105639     
  0.675354777002638       0.658355292164406       0.112501621636033     
  0.271913907605770      -0.616497073755060      -0.676598940460859     
  5.897360415160222E-002 -0.209156072772151       0.442445950373225     
 -0.948728020379096       0.217366123117422       0.257363957843426     
 -0.317269145503603      -0.205093614543171       9.191310870184111E-002
  0.336080476967237      -0.106188511856670      -0.714963434927389     
  2.255748997263882E-002  -1.19935617516401       0.493791704870961     
 -0.870490737197928      -0.173844126932147      -0.255990141984390     
   1.31869344743257       -1.00672661395374       0.518151583987535     
  0.275268445908712       0.756889776759953       0.390449695754114     
   1.00072450841112       0.161595663784787       0.875931525078713     
 -5.216252909065244E-002 -0.849037334739779      -0.251221125435695     
  0.599420080414286        2.02230250196714      -0.113605698691523     
 -0.938842226898202        1.60876359640479      -0.866941687892333     
 -0.783982890296199       0.423205174944490      -0.850100583467660     
  0.289250609354999       0.271901707943519      -0.206162381526313     
 -0.816261591544040       -1.41898696308423        1.33507389465261     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -9.69626999470192       -24.7461602370627       -14.2096851405243     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.9317739397037       -6.06031142489019        17.9166885755055     
**************************************************
     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
--------------------------------------------------
  6.477905564521964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.15917412770110       2.529730892046817E-002 -0.417129315097617     
  2.954210554077261E-002   7.94014910500142       1.501322587035503E-002
 -2.413757645804735E-002 -2.492611433176183E-002   8.09132283942032     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.31673739751933        7.26288184547398        2.50298703947104     
   3.39115903079874        7.23443496405460        2.72507849772809     
   7.49178453689425        3.38904040101123        2.36532826857897     
   7.09731278570808        7.09876298158550        6.90134056530462     
   3.47273119942677        3.11427543084447        2.90206711371264     
   3.21235339374635        7.05850557671491        6.91234945274597     
   7.16916892284053        3.26870701054666        6.54752227500217     
   3.07622899682806        2.90895586893208        6.66565601236112     
  0.988384740614339       0.848279208681216        4.84730488930203     
   5.28189094976783        1.13973730445693        4.84971989086623     
   1.16442754910783        5.12494408538310        5.11920622504042     
   5.48604311070367        5.32729572766942        4.62796837283705     
   1.12783554357440        1.24382685167515       0.849134977761884     
   5.05368108346037        1.19826069589474       0.716558033538632     
   1.00825981365926        5.09793463075950       0.800899480298676     
   5.11694863550328        5.19069021967663       0.627205792243707     
  0.708033529591730        1.17479320491547        3.02901273130080     
   1.58331733144234        7.01244151323206        4.75424791144775     
   6.95973493400566       0.654688900496742        5.23810020332776     
   5.37898040205579       0.699305657513926        2.47986682566881     
   4.85008670608842        7.17985046583234        4.96664337663672     
   3.40524511073692        1.30954351517195        4.47308959783950     
   1.40680874206617        4.34362075725813        2.45424893943598     
  0.673894169680781        3.05950044226318        5.13852344403264     
   7.37026359378656        5.68263584006874        4.44645691004769     
   4.96145494050539        5.47909509553789        2.74822580556398     
   5.86009984870730        2.99533440416717        4.32349434082379     
   3.09581963757197        4.69089927789177        4.98336532840353     
   1.41678933506990       0.845156186334642        6.74272706655885     
   1.18801095932465        7.18298122859092        1.23656758108978     
   7.36723249254091        1.26773726176869       0.372536148139424     
   4.70935032638338        1.50753620676822        6.98867420141969     
   5.11786886620283        7.12337950970306       0.293180119935830     
   3.04870427385687        1.20624402431871        1.02170932072579     
  0.771531148927999        5.65693975089674        7.19728872950551     
   1.02996844325269        2.98123921048945       0.236868172184072     
   7.25836328546465        5.06478609041454       0.948747542518048     
   5.81410189645226        5.06776830245014        6.57966484732871     
   5.11743852147371        3.15211965249739        1.11278596125446     
   3.40735033301575        5.21461075779223      -0.127016178270757     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.976878300644     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.538354117287681       0.172548554087573      -2.130882169549704E-002
  -1.05824000660592       0.530164581987708        1.25038797254131     
 -0.520789893990521       -2.60290420931381        2.01090891940843     
  0.706881570515738       0.717661039169768      -0.345392948583191     
 -0.120085517907686       0.286949579921439       0.269070771154160     
  -1.28126285024713        1.52221587157837       -2.15479817436877     
  0.940961353260124       -1.93967339303033      -0.697696214014753     
  -2.10748103329421       0.874732226069853       0.275990117209375     
  0.329507554515975        2.11188103755591        2.10136073938216     
 -0.790240473553288      -0.139798663222679      -0.945164248367643     
 -0.166098052942916      -0.377558242927915      -0.778104480080998     
  -1.26217887229037      -0.386844117507379       0.567358879526826     
 -0.432347295123151       -1.57871132701583      -0.244399864896075     
   1.00787050722739       0.538767117670923      -0.399058775881958     
   1.63348189740747      -0.135760961072619       0.355928950456628     
  0.748465331590553       -1.19957150771383      -0.110554894434964     
 -0.274916569403464       0.127498447172558      -0.221400129817997     
  0.330144531460020      -0.876895318339989       -1.03671405375519     
   1.76804951858107       0.728631461954904      -0.708204960911744     
  4.430407163154745E-002 -8.596712989870446E-002  0.343141622950205     
 -0.212117934720538      -0.673023279707657       0.177045601287129     
 -0.471375843520475        1.23410488893249      -0.379129537854866     
  0.924882775834387       0.800972767548347       0.726168496688105     
  0.362501935544493       0.947262314738824       0.302121472130365     
  0.838678700853427      -0.459491281702867      -0.946830875222861     
  0.174129239710671      -0.189560285216597       0.444058644765050     
  -1.00775913133047       0.565968555796005       0.379908157433595     
 -0.107426524060176      -0.328132006084288       6.517090792808991E-002
  0.370137891429129      -0.158937358028167       9.734570093799151E-002
 -6.386348528422299E-002 -0.952113944150337       0.455902438358276     
 -0.909590744964470      -0.311646754446784      -0.189192873481075     
   1.22274306034056      -0.591017990088241      -0.478057282894848     
  0.588637824083212       0.219106460903726       0.763427912638827     
 -1.127567546366987E-003  1.276999327455056E-002  0.705752494549991     
  3.245812672534136E-003 -0.938892255602609       -1.32714506195510     
  0.361736266444123        2.22434514085108      -0.258601328432916     
  -1.30691727173257        1.69569215034037      -0.956752538673134     
 -0.556569414615396      -0.102936461312426      -0.707521268353729     
  0.148283055128489       0.754836208094788      -0.201245963666419     
 -0.385638752084397       -2.05811426059934        1.82412581492093     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -14.2703270610548       -26.0436090417289       -11.0269148106006     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.49837438521723       -7.75011173905547        19.9508122781720     
**************************************************
     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
--------------------------------------------------
  6.477905564521964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17158325073880       8.941424981725019E-003 -0.416099845627289     
  2.957446979621282E-002   7.95249610801191       1.960437647807001E-002
 -2.413792587563174E-002 -2.492647516427337E-002   8.09143997008574     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.32474997725432        7.27943090491854        2.52075243460659     
   3.40323719580736        7.24893052264427        2.71668538747011     
   7.50005843792932        3.38213379644869        2.37596232449324     
   7.10481413019623        7.08228081346132        6.93813499658633     
   3.49010060979451        3.11572604235419        2.92005475863017     
   3.19815653433529        7.06808629579858        6.94010569561824     
   7.16920997870513        3.25669412604887        6.53357115602750     
   3.08370473374632        2.89029256019785        6.65976478142825     
   1.01434852274876       0.858422435460963        4.87597673353315     
   5.28099239211443        1.13896376223500        4.86141824080339     
   1.14755809394829        5.13197573230108        5.13425365431969     
   5.53552189719770        5.33204224976446        4.60799067742671     
   1.10372132817514        1.23378352887769       0.832365839094411     
   5.06656264407799        1.22284503146861       0.690350208164956     
  0.994873635652423        5.09754509292540       0.785906235576744     
   5.10750012376340        5.19444592892463       0.608582344817819     
  0.803508412280079        1.22084365213252        3.02056023576943     
   1.63740959298687        7.05139161844290        4.76255671593631     
   6.95120919287148       0.678798100138417        5.23626125133235     
   5.32672983600054       0.711316326492313        2.48235350212510     
   4.89283449872920        7.18385644978374        4.97446615294512     
   3.39022245266298        1.38588755944858        4.47036137524320     
   1.41618891842655        4.41038833873684        2.45942405095467     
  0.711682206496253        3.06854243915743        5.13342681062167     
   7.37095937737438        5.68152055777220        4.48628665484259     
   4.96742801348886        5.46822938355257        2.72490045868170     
   5.88208577390537        2.94018680804269        4.31274276523898     
   3.04863253370206        4.70335914698871        4.99405405800210     
   1.42032510133695       0.872566575057304        6.65205561900206     
   1.20284112405525        7.19772138060322        1.24176153659017     
   7.35929343772229        1.26609074547030       0.377158130075854     
   4.72755385511079        1.46151018540104        7.03208100711685     
   5.08467849799228        7.16635830540015       0.268880398502042     
   3.09365343328669        1.24494313239542        1.01790697264562     
  0.738935297351819        5.69101237914988        7.22737592830433     
   1.05375077598884        2.99429405274205       0.220495733626164     
   7.28641375820259        5.11691544371550       0.963054177348018     
   5.80357137185290        5.08811702425075        6.57384813586304     
   5.18028150335948        3.14453293964071        1.09499110956668     
   3.36055596685705        5.20856403825774      -0.150773454652202     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.584811592766     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.561322756769999       0.455859918305087       4.987573582037947E-002
  -1.13462897129961       0.537208162856720        1.31607743955017     
 -0.124676309765968       -2.31603780140375        1.68107893703543     
  0.235080296677014        1.13336495400800      -0.820913206948044     
 -0.360205248764874       0.380598075460763      -1.560070221526708E-002
  -1.19349958106742        1.46481509397094       -2.48026892016401     
  0.969572288682779       -1.79560598896472      -0.683241503264283     
  -2.10316207693461        1.03022289515420       0.215703994972384     
  0.100171881985952        2.11393613435541       0.407091731930404     
 -0.979622428737402      -0.377580684590665       -1.08390742751442     
  0.280488131956689      -0.214934809062404      -0.862381213997628     
  -1.95956353157943      -0.189620066606326       0.747282064405680     
  0.350003958277098       -1.05467569603793       0.157130112745924     
  0.958238074754413       0.171887834328051       0.845204542426639     
   1.91209668477538      -0.297873592701539        1.12866880947056     
  0.640194225452312       -1.03106711399826      -9.099247141277153E-002
 -0.729918232313497      -7.362288266555207E-002 -0.110105056772514     
  3.607186727697737E-003  -1.21445078644727      -0.981213795247352     
   2.17648806509088       0.342924897244063      -0.272832601233350     
  0.535298291582701      -0.279945910743339       0.207032300331152     
 -0.546297782222473      -0.362658019779776       0.100911797009111     
 -8.297076767699511E-002  0.832666650920076       2.231051478441965E-002
  0.678467010823278       0.495551526148054       0.654608150276511     
 -3.282400638766505E-002   1.14201913362786       0.420910739091854     
   1.36177769768391      -0.323610234040863       -1.16984527755467     
  0.282603122653207      -0.149311013014485       0.502440598996621     
 -0.915963746134401       0.932498976885331       0.389308693320627     
  8.883396643863441E-002 -0.414187993003118       9.157260073801361E-002
  0.540338881470221      -0.182698381219385        1.51131170103990     
 -0.147645995492681      -0.691011529412438       0.316567217847437     
 -0.963904031388401      -0.376926814227535      -8.124928328792493E-002
  0.892191363310955      -4.903388283582102E-002  -1.70610287106595     
  0.797579289731371      -6.341425039868506E-002   1.04970317809302     
 -0.488728020505368      -0.106495687180138       0.427636718395592     
  4.950320955961385E-002 -0.889536014633404       -2.06198530696222     
  5.488863308331870E-002   1.94988512495209      -0.258381250974716     
  -1.35594776707455        1.41576057975242      -0.769749364619138     
 -0.342647162714698      -0.499280988204422      -0.525921088056842     
  8.474690017149207E-002  0.678326616025454      -0.232374661684251     
 -7.128940891370328E-002  -2.14065643165691        1.97774148203091     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -21.6635889676213       -30.3887111484945       -3.30600992581141     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.64573640578865       -8.89004326034452        22.8592213761271     
**************************************************
     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
--------------------------------------------------
  6.477905564521964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18290735810714      -8.587625448679768E-003 -0.412669473488426     
  2.960798812408538E-002   7.96460247036861       2.350542502152666E-002
 -2.414038612189972E-002 -2.492901578302725E-002   8.09226468613503     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.33223762935486        7.29583149484300        2.54119731163992     
   3.41333357550169        7.26349486994754        2.71229915010288     
   7.50627222712877        3.37154239166150        2.39181186677064     
   7.11007026587134        7.06671991479428        6.97671839662258     
   3.50687450723464        3.11782077883306        2.93925125522491     
   3.18125075286759        7.07991624635241        6.96350069327349     
   7.16767992710313        3.23996467741536        6.52148078668530     
   3.08759750856113        2.87289397863527        6.65455351597917     
   1.03983691790022       0.879350636273119        4.90768548481063     
   5.27629680217020        1.13406344497513        4.87041276775667     
   1.12860409077780        5.14195924867434        5.14613342339875     
   5.57774973953776        5.33276928464553        4.59556928002056     
   1.08176567673317        1.21770401499755       0.816276820789198     
   5.08442836127276        1.24698302995220       0.672134919136011     
  0.989843194462811        5.09469774925947       0.773175200934359     
   5.10010565034524        5.19366622942274       0.590943153363827     
  0.889542829715774        1.26515891880429        3.01857698864802     
   1.68859790634746        7.07498371825994        4.75638159930093     
   6.98153898194792       0.706994848213312        5.23412403712347     
   5.28339090839378       0.721717608525629        2.49377640653297     
   4.92277565906857        7.18728997706149        4.98315334224252     
   3.37357080558086        1.47710512142527        4.46849815225368     
   1.43826791211984        4.48820614413463        2.47240666249539     
  0.754656853847889        3.08866203800409        5.13397085770979     
   7.38980555292745        5.67460117328660        4.51802369492430     
   4.97184737117765        5.45249316932947        2.70554327716731     
   5.88945006123445        2.89435977219809        4.30465924058235     
   3.00059670485014        4.70839497931609        5.00400821833750     
   1.43816616309702       0.898028880703691        6.59220838575127     
   1.21220939436824        7.20592340878578        1.24740710068715     
   7.34069660780336        1.26165095755318       0.380753015877864     
   4.75817134871795        1.42026894826957        7.04800289649960     
   5.06348156258893        7.21230067437948       0.262894274123762     
   3.13029288514566        1.27970124652317        1.01707173406570     
  0.705652367598008        5.71510025227703        7.22861519322309     
   1.07815866981429        3.02921087580955       0.197696557976162     
   7.29184375716745        5.18916595785132       0.970130840627584     
   5.78922088593960        5.09490930458761        6.56741405381252     
   5.24864433893190        3.14340714785588        1.07739552019341     
   3.30776263290623        5.16951964597230      -0.147849948120014     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.278492611513     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.584051029310513       0.502426951079464       9.817011368290458E-002
  -1.21454704101717       0.398670140552755        1.29867029777910     
  0.231755717352613       -1.80807235502848        1.26034344968312     
 -0.170761321165414        1.37189010253456       -1.15930857359711     
 -0.565811718122125       0.686361374462764      -0.457264447871114     
 -0.999270418748625       0.871144049034726       -2.37906011636858     
   1.00586571448902       -1.65061745815100      -0.623414298604573     
  -2.02317915802205        1.31957337576818       0.251187955803026     
 -0.280213994920985        1.80446162523774       -1.83642843384624     
 -0.529326470176374      -0.647410892258318       -1.05077391477601     
  0.781870007025707      -0.184691320292472      -0.926809840512385     
  -2.44180896311079      -5.115273235620574E-002  0.786365654554083     
  0.817062210106011      -0.339047613019558       0.438546922557991     
  0.884422985375905      -0.115293591838419        1.85826476066911     
   2.05322664337630      -0.330558500498954        1.43043561482355     
  0.554392027450618      -0.887275555629067      -1.684713736851621E-002
  -1.10328538994334      -0.141508992313845      -0.142561914516987     
 -0.277421442257931       -1.04141906072470      -0.801862339510970     
   1.76800246235286       0.128445424454798      -0.102331924854451     
  0.896746337667353      -0.329855968386199       6.554885738647930E-002
 -0.715501166350368      -5.207096370420158E-002  5.578336270308211E-002
  0.300390341293259       0.171944247081270       0.551903787496578     
  0.258629029228049       0.199296825750818       0.436235803583534     
 -0.459279182699748        1.17207712807935       0.478086627836381     
   1.51138771022985      -0.203982149230488       -1.34729521077497     
  0.359039414007473      -6.120110167611910E-002  0.638792713739150     
 -0.747319821297757        1.25323735640564       0.339066246371250     
  0.290303393767421      -0.418059455305522       0.159044226031434     
  0.851347645269796      -0.241410004336142        3.35090865741730     
 -0.201161946373786      -0.414759494866329       0.131915059148069     
 -0.833257803765535      -0.407843348612312       3.786620479533159E-002
  0.551298639844453       0.393256409411869       -2.58307647840432     
  0.791587641004150      -0.285554665802104        1.14921146688081     
 -0.669115034009150      -0.188946414524395       0.135533276618740     
  0.191198884733493      -0.899977966549344       -2.11920576604319     
 -0.300946069987628        1.38229877335418      -7.567017041973152E-002
  -1.12085235638481       0.908148444826631      -0.471470785584994     
 -0.207605079766182      -0.703045163869917      -0.380892937454372     
  4.095865157985869E-002  0.375528447449833      -0.256539116486840     
  0.165588266456176       -1.56094945152372        1.79056498161824     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -33.3609640569145       -38.8430416608979        1.16172917086851     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.38669789303704       -8.15950344831867        25.0324068706611     
**************************************************
     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
--------------------------------------------------
  6.477905564521964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20171676313812      -4.858777662700350E-002 -0.402764471913017     
  2.966578401317872E-002   7.98659224284900       3.162975359803071E-002
 -2.415085088012037E-002 -2.493982240898454E-002   8.09577264963760     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.34636110587882        7.32437634029939        2.58785651421232     
   3.42163733696683        7.29269382868353        2.71318273173393     
   7.51122485788460        3.33480113568825        2.43561819550025     
   7.11677706628961        7.03537120750748        7.05771323043440     
   3.53511233071411        3.12552075014262        2.97565542246619     
   3.13770563510460        7.10647192498091        7.00328031628080     
   7.16166486661723        3.19313285598039        6.49659230625723     
   3.08506976195017        2.83801647004451        6.64672799866412     
   1.09924693703210       0.948309107500319        4.94371891571017     
   5.26019571725062        1.11483385696880        4.87898788103019     
   1.09575933433170        5.16366441724432        5.16454051960707     
   5.62540270644241        5.32832572019696        4.58688293422553     
   1.05163119103312        1.18131064076202       0.781902937420871     
   5.13291761183783        1.28772297094598       0.665719851635644     
   1.00177826942861        5.08563557418850       0.769566143404554     
   5.08844964698473        5.17625943449434       0.559722542544494     
   1.02697203226147        1.34049449641841        3.02284210569262     
   1.78129137389827        7.08965268536796        4.71143221838175     
   7.12265471748452       0.770999680251933        5.22859502641712     
   5.23239078617475       0.725719835778726        2.54248365322166     
   4.94370653527408        7.20449428402955        5.00896786343217     
   3.35523335594729        1.64631210948409        4.51039139857081     
   1.51199378839833        4.64714945725457        2.51822194135061     
  0.819967035291572        3.15992395002349        5.15015223773242     
   7.49203569525176        5.64418757676999        4.52978515774073     
   4.98713874197594        5.40719233269495        2.67561219530650     
   5.87376877484372        2.85064514502186        4.29911742427215     
   2.90938194181522        4.68701475843638        5.03793897381140     
   1.52439009103146       0.928131875547971        6.64791717462004     
   1.22878881966136        7.21391105849948        1.24709887935066     
   7.27451383313281        1.24018331147823       0.385097010558109     
   4.83904634892438        1.35805900642813        6.93852349829923     
   5.04817731186582        7.29268625386738       0.315385938382336     
   3.17450351244216        1.33988047765313        1.01147340795160     
  0.641484506097477        5.72217121037283        7.14685597067462     
   1.11226889881251        3.14065788163687       0.147992140847436     
   7.25253544862700        5.36669032513681       0.979958518485726     
   5.75345156949634        5.07356146323304        6.56265248752802     
   5.39436376065787        3.16316507396431        1.03614808060158     
   3.19578816767022        5.02882211104079      -6.116098521774940E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.344195742509     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.605668629535396       0.122567466468530       0.164936141535528     
  -1.35008563423283      -0.180043136326483        1.07687037447945     
  0.598950747991598      -0.731796910807140       0.688107243428250     
 -0.543003953330946        1.49797268707978       -1.58458318242857     
 -0.828442883924709        1.54558099282759       -1.44901248202213     
 -0.424009757085765      -0.440094648529115       -1.76981715651955     
   1.05146730492840       -1.41238933276241      -0.418286578635353     
  -1.58827447305181        2.01150422337686       0.723269057175151     
 -0.315441658597706       0.957015170988885       -2.35324749650241     
   1.06225595988882      -0.750625213870246      -0.749882884721076     
   1.92514309318670      -0.332803922748519      -0.979971854083352     
  -2.16305244585523       0.236654953309904       0.629426963270516     
   1.19962879176453       0.814643464189358       0.559121451811646     
  0.259783172126744      -0.473009379858333       0.697978693430627     
   2.02708057809242       0.146878030439628       0.621100275220540     
  0.315121033812992      -0.587894488465547       0.172346641071145     
  -1.55334060735295      -0.175416487342442      -0.171027932473298     
 -0.646923645067600       0.121616678608659      -0.214515774192034     
  0.154844544475049      -0.176055631999625      -0.264646257221307     
   1.27108526267714       5.149061461669831E-002 -0.393125546181810     
 -0.581901076827368       5.404431781748738E-002 -0.100784833663773     
  0.562518910255659       -1.29464818832624        1.15972261712907     
 -0.614334592292104      -0.275868468572898      -0.288948383788306     
  -1.21503760273233       0.497258212721107       0.391806143916234     
 -0.228868901629414       2.344108361866836E-002  -1.63365926795820     
  0.246558672777495       0.206953729108427       0.928143312886061     
 -0.354981653194059        1.55580604305109       0.118545867241949     
  0.887901415593333      -0.171347041812511       0.227650924102375     
  0.454326157887567      -0.523935685729798        2.77712016113443     
 -0.239470647768399      -0.105295311451675      -0.210029217532363     
 -0.183479128736246      -0.457193657797497       0.351465439449287     
  0.411449415218843       0.661704962103694      -0.446444890776282     
  0.291279738943519      -0.684704735727209       0.788233677666544     
 -0.362878941514351      -0.239617973071573      -0.202446677478673     
  0.671854639162075       -1.06739677071355      -0.310975578198712     
  -1.11361004286914       0.349833477627663       0.555409983065026     
 -0.408470626639393      -0.142422813177072      -3.486813828246795E-002
 -0.104931444392417      -0.636115279516768      -8.858652731562579E-002
 -8.627461543253091E-002 -0.242378250179096      -0.212626439247104     
  0.915269400855194       0.218831421081805        1.24291634922738     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -62.4456497414543       -57.0104140660177       -29.2306388777809     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.22386993573764       -2.81133310688799        21.0710038375201     
**************************************************
     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
--------------------------------------------------
  6.477905564521964E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20805681657402      -6.586567320288096E-002 -0.398545107523537     
  2.969323306988085E-002   7.99702958292410       3.548036970111747E-002
 -2.416101824173687E-002 -2.495032192281378E-002   8.09918092077726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35282546411598        7.33853130366859        2.61190588211292     
   3.42146771650491        7.30586315140115        2.71868144307987     
   7.51095797273928        3.31556939174361        2.45838858229930     
   7.11633165671071        7.02755923595271        7.09440297144948     
   3.54390367874718        3.13255111696031        2.98905320499389     
   3.11664961370638        7.11936687338526        7.02070350472728     
   7.15984605404344        3.16870581319275        6.48600401965703     
   3.07661672906342        2.82776941580113        6.64654414777528     
   1.12397225822874       0.990564573968020        4.94409710967253     
   5.25737537972790        1.10134366548412        4.87947671412378     
   1.08957993367768        5.17466403804127        5.16718840879918     
   5.63119868374734        5.32472342429303        4.58462413360185     
   1.04700151971219        1.17261139879047       0.764998647149177     
   5.15615518457029        1.30349283997548       0.671294903771615     
   1.02035042696672        5.08242233716602       0.773586644913770     
   5.08531809935690        5.16600817744989       0.545004686386841     
   1.05884075861098        1.36394808498464        3.02199719423506     
   1.81382337206939        7.09637268892957        4.68794935135984     
   7.20436502394264       0.800323648955909        5.22342879807716     
   5.22788832154365       0.724764890693223        2.57160928733931     
   4.93595255688023        7.22171968249410        5.01832998532009     
   3.35593877712609        1.70044611688015        4.56165134561866     
   1.54539199031454        4.72034905821749        2.53898973694135     
  0.822264911615508        3.20335292322022        5.16384652367103     
   7.55021366103100        5.63359420060623        4.50606776856040     
   4.99356814504920        5.38795808278358        2.67616835534958     
   5.85490920494273        2.86963424890179        4.29428839988580     
   2.87672512781327        4.66925604614345        5.05999111600720     
   1.58218529148021       0.925712198039207        6.75113834624679     
   1.23552955713614        7.22223656241471        1.23546250013541     
   7.23884659871361        1.22489468227954       0.395248851272203     
   4.88524830695857        1.35051761895058        6.84908725647778     
   5.04445743883395        7.31054182602315       0.365450160232851     
   3.18081044469012        1.36646713092180        1.00744135231584     
  0.623498916522213        5.70558911229583        7.08935336736407     
   1.10548055331017        3.19212356133041       0.136589983579502     
   7.22172701534827        5.45287186516427       0.984949521948692     
   5.73091536712232        5.04502130699653        6.56299518990906     
   5.46128988251215        3.17688779838586        1.01397251406459     
   3.15229320731222        4.96048692458075       4.995826831752598E-003
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.243139760649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.622345548227824      -0.138844676470383       0.136353348602230     
  -1.36738001076318      -0.477513997085669       0.921357123536938     
  0.611494615727080      -0.314959789116212       0.540765148833142     
 -0.482487601228487        1.26485140292582       -1.65744280080332     
 -0.845713464920047        1.74304870947092       -1.65476006147818     
 -0.178676300206032      -0.820686056026233       -1.53492516343370     
  0.966868122208895       -1.22513166663998      -0.286070396505135     
  -1.21946850840672        2.27631588245802        1.12601966382534     
 -1.743803149483323E-002  0.547620998551978       -1.04115522933872     
   1.43626580027004      -0.480601213825936      -0.868932341476014     
   2.36092428245838      -0.344788375129517      -0.896287369613041     
  -1.74406383522853       0.225823774237499       0.538371003034179     
   1.22803509084361        1.01125874902307       0.544230773943397     
 -1.344014895856837E-002 -0.660363550407438       1.309556297315260E-002
   1.92210814089592       0.403732837264993       0.176181902891367     
  0.243982684965281      -0.477142280305121       0.313206863864797     
  -1.57377378465886      -0.134770616441003      -5.133770031463167E-002
 -0.696634101255305       0.563732246728927       3.066926504373922E-002
 -0.348653706825147      -0.305231723167256      -0.391292714005334     
   1.29162368886293       0.337720144104223      -0.461439719807337     
 -0.390668436072470       7.382077585265243E-002 -0.136265219807581     
  0.453836173964530       -1.65812267588977       0.835505341867078     
 -0.810355319781657      -0.514099943716663      -0.463035745439635     
  -1.36311242046731      -3.637337360982505E-002  0.274873982882884     
  -1.43815518833923       0.193235193085282       -1.75410372054554     
  6.357975609002947E-002  0.278842529081366       0.879142362184471     
 -0.229306844000399        1.23704242516778       8.440110924235769E-002
   1.18940147914126      -1.389155802973987E-002  0.180718788334316     
 -0.253593692169663      -0.516407217391199       0.834326901821912     
 -0.212226204163660      -4.581051886035943E-003 -0.310933667794771     
  0.153207043922559      -0.507070527486724       0.421268037416122     
  0.377648685626658       0.656622332862297        1.01633079032382     
  3.295362131779573E-002 -0.480904767268194       0.411041184181930     
  2.115277620179172E-002 -0.207032708907878      -0.167348773401897     
  0.721138760699140      -0.900344033311703       0.556888375775404     
  -1.35108538856148      -2.945906441513249E-002  0.790826856497267     
 -9.560029248163554E-002 -0.461863158097064       5.260013812991850E-002
 -3.109316435224568E-002 -0.398802200986419       0.106791694473458     
 -0.210015350968754      -0.563222027180757      -0.134667162205251     
   1.18474241183874       0.816600267275921        1.00759727810010     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -69.9613539573346       -62.4592334579681       -46.8839275058430     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.43010872321824      -0.238149900472217        19.6573116962363     
**************************************************
     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
--------------------------------------------------
  6.624210065431339E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21241007435606      -7.930882670608883E-002 -0.395284153099113     
  2.972009733449222E-002   8.00674020193671       3.861652815143640E-002
 -2.416598987013605E-002 -2.495545596673728E-002   8.10084749448913     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.35809237574702        7.35497448849911        2.63381076368325     
   3.41897608502234        7.31791901313363        2.72310836783883     
   7.50964638745585        3.29856190312146        2.48121839660318     
   7.11352402965469        7.02491662951821        7.12582936102690     
   3.54845730203247        3.14298396954825        2.99772163187555     
   3.09399039543570        7.13178788958344        7.03307513302693     
   7.15977077269963        3.14614742871239        6.47284553293605     
   3.06467927215048        2.82285091119793        6.64612317523817     
   1.14764956872002        1.03803860805995        4.93855507975790     
   5.25863996448050        1.08598407776011        4.87598362109234     
   1.09394980487046        5.18555612636360        5.16183256448307     
   5.62704489898340        5.32175346164262        4.58045732291732     
   1.04521343666289        1.16767805062654       0.749882729761593     
   5.18036678640371        1.32069647593102       0.676394473155911     
   1.04614620963158        5.08064121726105       0.778599592339401     
   5.08530524599541        5.15484119814050       0.530255851082630     
   1.07116727731303        1.38177386494017        3.02204098698744     
   1.83449416981827        7.10803232731885        4.66610580552027     
   7.28320836933875       0.832260747533572        5.21128532533527     
   5.24549639729737       0.730833992694953        2.60049479106601     
   4.92087413010010        7.23936871277843        5.02494172071377     
   3.36158590332750        1.73279937036654        4.62492416311950     
   1.57355327379071        4.78715363096584        2.55097102584741     
  0.804248480684843        3.24577367312451        5.18057974371213     
   7.58638239377963        5.63259763753529        4.45936696549385     
   5.00525694654448        5.37480703235316        2.68587448067809     
   5.83687866177664        2.91104310159308        4.28518381383411     
   2.85758662608982        4.65392680704858        5.08069781783275     
   1.63772964650938       0.911625842134160        6.86229326838922     
   1.23804959697888        7.23005853255128        1.21546343098070     
   7.20447797646592        1.20529242865996       0.415065289493167     
   4.93684378799641        1.35654731089456        6.76116259830608     
   5.03736325707770        7.31968962487722       0.422789583551978     
   3.18809840934786        1.39347987520717       0.992391800872147     
  0.619728889258127        5.67425253192381        7.03861413099796     
   1.07763725123056        3.24503163181290       0.144433378376161     
   7.18914104169742        5.53571963758652       0.986989300120191     
   5.70771709645493        5.01066424272206        6.56496982668884     
   5.52244184454876        3.18953238644822       0.990883303556585     
   3.12213514522191        4.90698548758957       7.821795682098984E-002
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.963845163220     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.656645012499719      -0.388119390739103       6.763704537231571E-002
  -1.28934505560032      -0.691247216385235       0.730373020444970     
  0.546919231376645       1.213628062567622E-004  0.407732006934170     
 -0.346734256386306       0.905346143020242       -1.62016481279293     
 -0.803247771345865        1.75501454163809       -1.65669759527039     
  8.133345112393534E-002  -1.13396043401427       -1.30180208931876     
  0.806734185885225      -0.970552908620687      -0.109872566735967     
 -0.847598235527068        2.50589627987768        1.64676607954956     
  4.057264445308202E-002  0.120170214642570      -0.338072133309576     
   1.49028361799664      -0.213412258588430       -1.14093270472963     
   2.32060988190166      -0.157511681204890      -0.835966268050809     
  -1.37620645397180       0.102677987241161       0.513572393034930     
   1.18929422740285        1.08484243227112       0.700309175888201     
 -0.208404809686164      -0.870260968526572      -0.187656336469068     
   1.77569321456265       0.656814798945929      -0.134472241004524     
  0.218199600696230      -0.349658972803865       0.463321107965900     
  -1.45290996753005      -2.367628354297455E-002 -7.755189349590158E-002
 -0.666360684472664       0.728951120710222       0.219433141078022     
 -0.706999169906188      -0.429202254788495      -0.446819535538686     
   1.12858819813213       0.540771492717669      -0.151788260572632     
 -0.202214383491850       0.265963105371359      -0.119245217729095     
  0.311767094261993       -1.75313027383104       0.130848783093190     
 -0.830147546616029      -0.739510498260673      -0.398954459576822     
  -1.28616144395983      -0.454336837604574       0.129320708810011     
  -1.94014715892235       0.259426089353288       -1.70516245414473     
 -0.229591055377622       0.302819112525788       0.691027440931175     
 -0.205420534045349       0.700515063841257       0.118097389137869     
   1.38609321460387       8.096223357189350E-002  0.111499842493608     
 -0.821518333911613      -0.280170115198231      -0.509662493988185     
 -0.129109956036111      -1.158837224351116E-002 -0.348866240560276     
  0.420626180573406      -0.565965200370729       0.371762852425579     
  0.346747683868404       0.667982680996206        1.75460554847801     
 -0.166412552493569      -0.170286445963489      -3.889554802099101E-003
  0.433000012652200      -0.135954384041234       3.973640099947524E-002
  0.597866176683885      -0.536896582845059        1.03584755985185     
  -1.40311665034002      -0.419858423101211       0.870827743341162     
  0.175953896365317      -0.665445028213907       4.924783935776930E-002
  3.649947201103773E-002 -0.125715598784437       0.283646393456171     
 -0.344796906736503      -0.761158206117901      -3.252236042649799E-002
   1.29480995918363        1.13705015164166       0.764509546055282     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -73.0618536301911       -65.7235877186908       -54.0264493463672     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.15507126677779        1.04675917308671        20.4965797054972     
**************************************************
     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
--------------------------------------------------
  6.624210065431339E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.21518145282517      -9.364557947390743E-002 -0.392852206551734     
  2.974301988957597E-002   8.01387735200027       3.985220465381686E-002
 -2.416181659329148E-002 -2.495114635527818E-002   8.09944854168023     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.36156166256363        7.36672270283935        2.65148537617096     
   3.41317446597223        7.32710861942692        2.72400153291817     
   7.50675514451295        3.28066198313722        2.50236090692514     
   7.10858875202910        7.02219929274330        7.14952356310990     
   3.55061466835922        3.15477384320696        3.00022279285533     
   3.07025607328817        7.13893373450189        7.03806229446818     
   7.16058964060280        3.12073379405064        6.45574714585683     
   3.05067643592147        2.82108947412681        6.64430755983778     
   1.17164456645659        1.08598713233942        4.92991714175150     
   5.26286379513104        1.06749582045990        4.86602130429808     
   1.10803473652319        5.19511226474754        5.14570619405473     
   5.61455078910971        5.31548185983955        4.57506845889715     
   1.04695874799581        1.16994479431403       0.737030727749194     
   5.20327902757353        1.33315915066054       0.678276774877059     
   1.07591399500346        5.07721450851951       0.783748212773142     
   5.08807355644988        5.13717311912758       0.517539797279764     
   1.06337301923731        1.40168074564246        3.02267687282853     
   1.84302004673518        7.12341542740603        4.64382923724557     
   7.35078174173843       0.860073701650693        5.19002424039188     
   5.27941028354515       0.740537592764208        2.63166704609238     
   4.90868845581870        7.25325320289540        5.02981833463231     
   3.36868510249108        1.73359452716915        4.68901385419112     
   1.59575367706515        4.84552913932999        2.55415320636109     
  0.762788893198946        3.27870909177644        5.19388008164707     
   7.59033668939716        5.62810596474249        4.39068002034430     
   5.01960975099672        5.36101184018038        2.70749539035977     
   5.81963865346987        2.96447785299089        4.27567972941363     
   2.86241456414607        4.64036447098386        5.10709516957922     
   1.68024774492633       0.894969714649332        6.95853537747293     
   1.23371950997718        7.23359357058529        1.18576078463757     
   7.17538224893521        1.17669594741232       0.443526835929197     
   4.99432459816860        1.36804454009963        6.68119189477862     
   5.02525511104595        7.31691783472806       0.476648434305935     
   3.20426366532062        1.41904966722119       0.976277562873907     
  0.626743457729573        5.62937030166319        7.00506058374661     
   1.02929705264558        3.29058932686138       0.162237827371906     
   7.15692102056748        5.61177272138379       0.983979645400070     
   5.67859104037671        4.96965512234246        6.56308111202548     
   5.57876747828593        3.19085542065974       0.964049427048720     
   3.10694775104753        4.87230168502886       0.149181751225630     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.827827480811     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.611519131551299      -0.455220915217497      -9.071022593547357E-002
  -1.03456689477997      -0.719378885234118       0.447758514912140     
  0.384230867000847       0.181023971431809       0.178353379714626     
 -0.229424958318142       0.553998939882029       -1.37933085123689     
 -0.658744727418534        1.62677617621782       -1.65246957787205     
  0.382844039871012       -1.46441724820274      -0.973477149396701     
  0.576978366394149      -0.648263761768322       0.182046526412578     
 -0.465972457610756        2.69086085164805        2.25827401267821     
 -0.111711919638275      -0.259044467493013      -0.101088984792610     
   1.16239681200606       5.151594785926100E-002  -1.03717841025671     
   1.74218998924885       0.142517424548593      -0.860841303286945     
  -1.10507081437085      -4.622788711201434E-002  0.650136526272634     
   1.06690429788151        1.00477561633663        1.05188512415014     
 -0.296285258471332      -0.791348213721746      -6.612128292939791E-002
   1.53461905009641       0.976607350245145      -0.380071807284947     
  0.255961758423706      -0.173996890553210       0.635262928259328     
  -1.22188840422828       0.105110044962945      -0.288930155723799     
 -0.608636943180646       0.661324288104167       0.380818034908938     
  -1.14823591928237      -0.516650234873003      -0.463192301119651     
  0.830695588486214       0.306767241975860        1.46680383050374     
 -3.146675367067293E-002  0.428411507340700      -4.219745146950055E-002
  0.379471519310594       -1.73508242817624      -0.699981718862699     
 -0.710926532198301      -0.935192028343133      -0.116043312448742     
 -0.885574182171064      -0.627373587171994      -6.142084365152298E-002
  -1.65160221162513       0.111142996393806       -1.36117758740147     
 -0.493605300184874       0.303749490299947       0.638247956222081     
 -0.261114375862387       0.197941125194650       0.185247656300240     
   1.29670976664623       0.131477546576239      -3.173864438998822E-003
  -1.22914768490973       6.343887241525127E-002  -1.32702145975660     
  1.242114821449446E-002 -2.937798287031553E-004 -0.341220798621003     
  0.672591861163345      -0.628576206785402       0.192308229225114     
  0.391207614825057       0.462688251842972       0.438784990070141     
 -0.394584534170102      -0.397656473715959      -0.454072571451328     
  0.682546151822266       1.023819003870668E-002  0.307736862824627     
  0.390679349238309      -9.274778272135480E-002   1.10815043785081     
  -1.24335267492099      -0.855241937376553       0.865439172052618     
  0.290953915193307      -0.843018369796539      -1.502566709104121E-002
  0.146473797043725       0.140518358644981       0.123604313045768     
 -0.397468450874419      -0.119979722806812       9.406120816338162E-002
   1.36631017933932        1.18005337477779       0.515707825478298     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -77.5419444790773       -63.4837632313759       -51.5688805011072     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.14628408941762      -0.658527167308126        21.7490475890595     
**************************************************
     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
--------------------------------------------------
  6.624210065431339E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00529530809664      -0.235758172535847       4.633176851442010E-002
  2.981063816747564E-002   7.91836569087630      -0.102665726378060     
 -2.386222879868234E-002 -2.464177148239226E-002   7.99902165933469     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.10806959861386        7.21445281113087        5.27522341129366     
   2.46167362822238        7.34945889800341        5.41971940114769     
   6.06802187278350        3.17202461087209        5.01598202492431     
   6.18456445612858        7.18555871433776        1.08143594763945     
   1.95316292006918        3.37973674969364        5.21889740542295     
   2.23793840938429        7.05441322233465        1.33532269491477     
   6.24383470185048        3.24699933973728        1.38961338824939     
   2.10885529192033        3.17307589594917        1.41168188631973     
  0.136401399481231        1.48829011539580        7.28585965410883     
   4.31438980826377        1.38869148385247        7.31860765103846     
  5.039910140064821E-002   5.28227587477359        7.28637804191740     
   4.10670050730092        5.09818336663106        7.16558932341219     
  0.123540208182965        1.34377791790557        3.24209899387786     
   4.17285947256956        1.26027389757786        3.26265344207537     
  9.956648132177019E-002   5.48425113574819        3.31363799708406     
   4.16466451030731        5.30963076931335        3.25321750609536     
   7.47075354731395        1.37270553355590        5.21199573306912     
  0.219986826981630        7.23600727646846        7.08087852369755     
   6.20325729303141        1.14568633261268        7.85138450490419     
   4.60843482010107       0.984713429664113        5.26172195293567     
   4.05304201749942        7.32252867198576        7.32245705612596     
   1.89032595434264        1.45676490496649        6.74380559435464     
  0.530295951428852        5.27483575091073        5.18935228676629     
  7.753623137665071E-002   3.37380700272710        7.38724171054476     
   6.12823169715443        5.01695730292843        6.77574243477867     
   3.88760716931638        5.30577853340765        5.32617645966549     
   4.23519349714959        3.43991247810684        7.10389325456644     
   2.23862933164859        5.09124264697195        7.61047941887692     
  0.665190965903960        1.17043303074671        1.45142002513788     
  0.332563983344766        7.39328496527081        3.23088211598150     
   6.17363604465929        1.05597083524071        2.69347970493812     
   3.80453169428290        1.61911069728534        1.31168310914518     
   4.11856181186413        7.20922489338356        3.09488950256828     
   2.12118936794600        1.63282773177956        3.69450716876686     
   7.70025689296994        5.31680218800406        1.47478158978135     
  1.509166145440214E-002   3.39972477602329        3.11030122942137     
   6.15651232378527        5.57077190059368        3.72762171728309     
   4.57091658613882        5.10584979552095        1.23009014274204     
   4.46146237946945        3.33969570547817        3.37252256305545     
   2.21835360425748        5.08983007616741        2.97209224850155     
==================================================
     Total energy (eV)
--------------------------------------------------
  -326.585609197587     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.63613407970234       -1.00057367191949       0.354501100146386     
  -1.43526434089710      -0.153232328275946      -0.223686301216821     
  0.259047986124836        1.25084773581295        1.44323498280876     
 -6.899805662826586E-002 -0.819297229885946       0.772294917268821     
  0.329956441468017       0.633738393195562       0.384129947844961     
 -0.415731533893838       0.176995729864331      -0.282361967693606     
 -0.762063244074635      -9.272320932981902E-003 -0.691259167458653     
  0.210217214000139       0.628220332283349      -0.292537309799010     
  -1.04648469104732       -1.55104325239799      -1.902067304650640E-002
  -1.07757749692517       0.485521974322187       0.171673669793991     
  0.476924806807362       0.719947283864425      -0.847620534389805     
   1.15233575060055        3.13332056062786        1.49480441322462     
 -0.166136117034877       0.103560988586989       0.528193115694080     
  9.188549129182645E-004  0.681605482272507      -0.338882102227044     
  0.346877307578801      -0.399218320367918       0.107982800414692     
  0.945236852676881      -0.894086279038346      -2.165914956793560E-002
  0.915074344941921      -0.569779045449599      -0.475091374090782     
 -0.140103545400537       0.771369530762405       0.337208213131217     
   1.03549758684873       0.538496959584742      -0.577821756107751     
  -1.16125356119149        1.25189765893175      -4.635062992369576E-002
 -0.218572961097589       -1.34079784405007       0.160719263060781     
   1.34037139325730       0.147770324418464       1.013173293400192E-002
  5.430101120472559E-002 -0.133889634938848      -6.147350036456500E-002
  7.805758604862968E-002 -7.070069033149552E-002  0.630914154614174     
  2.991855159317998E-002   1.07462637123812       0.562364837969720     
 -0.916703709260711       0.629412345796038      -1.963354440069380E-002
 -0.213028120312440       -4.69515070288373      -0.472746990267093     
 -0.720908052175404       0.608179237968517       0.356774865670233     
  0.163841462107700       0.315805561837880      -0.938396949959548     
  0.715851595918061       0.574693720596489       0.729177016583824     
  0.144592909053242       0.564346065375290       0.952862856814783     
 -3.681646788855330E-002 -0.655386489828594      -5.623859672435395E-002
  -1.14518144932882       0.190797680281577      -0.291256122206165     
  0.259866914944523      -0.487704319855640      -8.050379335659000E-002
  0.527306732764644      -0.332091399366804       -1.12585105102877     
 -0.367905649529729      -0.566159405713707      -4.745078723260351E-002
 -0.516839425697956       -1.09646068556911      -0.459603393040314     
  5.203285265539850E-002  0.395520680303796      -0.937440507284717     
 -0.211752055473320      -0.368273417143154      -0.130760196800283     
 -4.107437587008163E-002  0.252248222193161      -0.550113035862620     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -19.9262200904140       -3.77570799220425       -17.7887297711548     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   7.45000322102976        10.4216416658340        4.64190556809686     
**************************************************
     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
--------------------------------------------------
  6.624210065431339E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.98050354984196       6.441246155886106E-002 -9.577263378743466E-002
  2.881927453728946E-002   7.80060421927628       8.327680716386024E-002
 -2.438374767645053E-002 -2.518032758728344E-002   8.17384358546393     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.83938030463191        7.59713098717953        5.72864303252660     
   1.85903811797238        7.53071557601715        5.84382830245611     
   5.85195527647983        3.73945497899201        5.46715567250620     
   5.91149258001143        7.68640901709562        1.60017022383460     
   2.04589393095844        3.72932638652963        5.53065796395219     
   1.96148939389124        7.66571177252195        1.56111599744468     
   6.25490278049967        3.87780544852724        1.29009850335071     
   2.07641389268416        3.88603722518087        1.54056464430175     
   7.75878201963302        1.67692878308163        7.30133231297567     
   3.88241716194584        1.76017015095170        7.66454161733150     
  1.657187220538596E-002   5.42824858254288        7.71810409679372     
   3.88994329219161        5.71085139202816        7.77935924104946     
   7.83454706428837        1.75778021341448        3.53248771939986     
   3.95609832579719        1.71244925097191        3.78770231855835     
   7.94727734155027        5.58527631438551        3.74375179979343     
   3.93144242840773        5.70064734013665        3.75625250979355     
  0.118690798906130        1.93948401170072        5.55685188481188     
   7.44422276136297        7.47515633746472        7.38180333554569     
   6.03245512372856        2.24620713175518        7.34904782508816     
   3.71007791440840        1.09434773775602        5.62068975918837     
   4.16538902610473        7.69327779829572        8.15539488100338     
   1.63880350303722        1.25824139312471        7.63998798943517     
   7.82228147086131        5.19193286572632        5.66082695409421     
  0.261938394710479        3.70093070625055       0.136854758172679     
   5.70681479968058        5.36113572162170        7.70936353653446     
   3.68470315411071        6.09895862238958        5.83254047378482     
   3.53324297298007        3.73241692359118        7.38659784598812     
   2.05976142992938        6.05116380122182        7.79833594116874     
   7.41958708709115        1.41059838850192        1.89840602324335     
   7.81070319971251        7.51673604158608        4.05446798320739     
   5.79442217791538        1.65395680669232        4.02066382299529     
   4.06561276141364        2.34030701578732        1.61702988691321     
   3.97498607910380        7.50466665960454        3.38401785572415     
   2.09564959722371        1.92926050311983        3.41068810884222     
  4.981639998690677E-002   6.01959823489749        1.69327937363590     
   7.85378937728918        3.73929494266350        3.31406818525600     
   5.79114590261562        5.60715765642269        3.47384914811569     
   3.87184482696896        5.40213981928919        1.66521390224793     
   4.00069011073874        3.52312657866053        4.25211186565281     
   2.08128723155057        5.59547733862976        3.75739591814893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.494777797845     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.401327958626768      -0.483077551578834      -0.813538954041883     
 -0.802148027692533       0.302642684494828      -0.744969088411409     
   1.18469546619261      -0.144695712716334       0.531106062096448     
 -0.434943295609136       -1.63279228941068       0.919662511722868     
 -0.841825726641946      -0.749211917221930       2.277538785054083E-003
  8.623512641427958E-002 -0.293319692999059       0.535369889780051     
  -1.84628114359453      -0.535939522050071        1.49588763777307     
   1.29754506799055      -0.705876965562844        1.31537079552193     
   1.89740272846078       0.120401156931051        1.35555965742298     
 -0.178086946746693       0.878853590497256       0.474688696480067     
 -0.644272926041379        2.67232379995017       0.240771372226906     
  0.113657250515308      -0.383729921149558       8.199024717985552E-002
  0.861827061874415       0.150764172022940        3.42069749542453     
  -1.00445232277153      -0.848723288088941       -2.09627552558822     
 -0.524265782583907        1.47968141394286       -1.51828327577629     
  0.468474425216296      -0.751305572248497       -1.14282641310152     
  0.333407752967054       0.627294241936849      -0.439107981341719     
  0.217361737778664       0.544462004379555       0.223818886236028     
  -1.35590764062450      -0.455836662675269       0.167538069306015     
  0.235274670972011        1.36726403109965       0.714645609975714     
  0.223554448457011      -1.070089134081321E-002  0.291831588473378     
  0.551466966223088       0.133876406114173       0.966301220709686     
  0.646395030815869       0.107078769164098       0.352803296830534     
 -5.948296023687372E-002  -1.28499765479809      -0.731687680843310     
   1.13905168462674      -7.290997039078671E-002 -0.267015788865857     
   1.54299316320145       -1.02191392022610      -0.671259458446573     
 -0.458533857423956      -0.637632700299001      -0.294588653154243     
  -1.52875000751403      -0.231710162774883       0.524256282274491     
  0.580481112650922       0.514675741496133       -3.67356215651929     
  0.498386940891927       0.118332412093523       0.428539298372087     
  0.491010060195594       9.023859092019275E-003  0.272326891651897     
  0.472089140787925      -0.946183837786587      -0.513822048085382     
 -0.234195119985908        2.22801246025633      -0.745610492262024     
 -0.947533513856847      -0.462396611882878      -8.496393193341246E-002
 -1.923712181260502E-002 -0.412439194007364      -0.202066885021225     
  5.793292658140541E-003 -0.330693146417371      -0.551517090846274     
  0.316937867441921      -0.180502841474063       0.819390662745664     
 -0.258343094662830       6.962489203993302E-002 -0.647690641178256     
 -0.720054788708094        1.76473543862401      -0.127083233202386     
 -0.886692658747497      -0.542142936833735       0.109857292347187     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   26.1986474527056        6.65194331609342       -17.5323348785673     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.05398986284405       -9.22699879924368        16.1930333525869     
**************************************************
     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
--------------------------------------------------
  6.624210065431339E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.97573855309564       5.513570014090441E-002 -0.103518698490809     
  2.881786932190788E-002   7.79831915251138       8.088439720358979E-002
 -2.438858761842982E-002 -2.518532564279702E-002   8.17546601566665     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   5.84644727621806        7.60624703341767        5.73568629641089     
   1.83969415195477        7.51459400359080        5.84883190042590     
   5.83644297920560        3.73528827051206        5.46256123665518     
   5.90690168974616        7.67705449061940        1.59261736150270     
   2.04632707394143        3.73642613773194        5.52909494156320     
   1.98069293154740        7.65772112612875        1.55912157090502     
   6.23555920979275        3.87128855247468        1.29423578551595     
   2.06044345666004        3.90086266378047        1.53965920517350     
   7.75684608074742        1.69774203973117        7.29274632818627     
   3.89141741229642        1.77650440658924        7.63977482836231     
  3.057361159996901E-002   5.43718030972764        7.68671782615865     
   3.90770508126849        5.69841043935767        7.78286629667465     
   7.84000754142568        1.73294243842486        3.52961039796864     
   3.96434015485191        1.70419310422659        3.77055438199832     
   7.93874935451230        5.56805571334373        3.76786160578019     
   3.92467773344219        5.69317877981127        3.73167207856362     
  0.121089288842420        1.98183524030679        5.57905311825423     
   7.45376217198187        7.45946771790224        7.37664243622441     
   6.00729894358615        2.24944626653236        7.34187234060875     
   3.75698298686051        1.12039714180128        5.59054095524544     
   4.16626478480742        7.69122439967554        8.10832509741795     
   1.70284237624428        1.27013112529365        7.60484480874894     
   7.86216794482637        5.14455002076698        5.67861128471822     
  0.297402196707673        3.69715429515459       0.177968119579219     
   5.71691862493187        5.31999619241735        7.72466408124297     
   3.68936346852293        6.09999525795385        5.83170607320314     
   3.46527491274319        3.70909256335792        7.36289202699163     
   2.04587302296696        6.02966296365604        7.81158600923732     
   7.45491671524929        1.42955435736499        1.91293216744917     
   7.79553959616732        7.53174335271087        4.02165236579731     
   5.77048894472470        1.59064642627569        4.05861289581011     
   4.10722294172618        2.35896092379997        1.60982763057278     
   3.94712030542425        7.49406711254943        3.37618647200002     
   2.08534253616023        1.92354038579743        3.34952762255462     
  9.652406149394931E-002   6.02851866637106        1.71483844130214     
   7.86541774157655        3.82415300831316        3.30234267080386     
   5.79483792881042        5.63052227277600        3.52757209060991     
   3.87802958871398        5.39113671926820        1.61830199994834     
   3.97689232438659        3.52969032870470        4.27212200209990     
   2.06515798396078        5.57919613701389        3.77128729690448     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.361728394113     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.690301971188949      -0.730696988385389      -0.789605016518590     
 -0.196923593664431       0.476617842270451      -0.622581259928159     
   1.20352582136634      -9.487515211988543E-002  0.618523657212710     
 -0.143459428525208       -1.34586266463371       0.854806754591667     
  -1.02099340868000      -0.863923643260422       9.704119920452513E-002
 -9.914180052165393E-002 -0.195438371278771       0.445786297997590     
  -1.51069788719026      -0.526083727637322        1.37392001366998     
   1.33821878685179      -0.785147076518620        1.41079405926061     
   2.22742711532728       4.982860703549407E-002   1.54254189386239     
 -0.399121557328114       0.593304027725736       0.501777193194099     
 -0.569156316334277        2.07043191723395        1.06980726517634     
 -0.544582785852578      -0.314338213642860      -0.182589896991973     
   1.08074799043655       0.570829961549006        4.15856912122301     
  -1.50362242133402      -0.616576263672493       -2.02904068493865     
 -0.392699388702106        2.48296635400523       -1.75321260449058     
  0.351249264815061      -0.811569072566871      -0.699687489520175     
  0.219447968935286       0.476826282853578      -0.872553354365244     
  0.264964763306965       0.640008821003371       0.229531855196454     
  -1.06630260060770      -0.485028727506355       0.248993101446566     
 -0.358200623070550        1.03659375076432       0.830292917669396     
  0.535045961045315       0.183855729272023       0.574998940520730     
  1.447748329529417E-002  0.116680201792473       0.976744236439680     
  0.385437393569693       0.301869861293809       6.817953166735440E-002
 -0.705272224699129       -1.00968424791795       -1.10568696925021     
   1.14586278662086       1.401792328044548E-002 -0.438262547425290     
   1.42493938299071      -0.967354987839068      -0.471994978302650     
  6.432391207642088E-002 -0.510067801185035      -4.485138821114647E-002
  -1.06754918028826      -0.118474284644684       0.333499430844990     
 -5.009887632612215E-002  0.160277976612678       -4.47401911094697     
  0.607729932757026      -0.163947696054293       0.725858796125564     
   1.04594377595820       0.518236531678148      -0.168878399967048     
  0.589787689806826       -1.01389617265327      -0.368020244243183     
 -0.198603329177705        2.30659860255089      -0.976546505623691     
 -0.777490776785549      -0.498362808863921       5.626265516530950E-002
 -0.269403242906161      -0.237594117937262      -0.305130206729148     
 -0.194196100998255       -1.84748430070381      -0.606286752515394     
  0.301703950050161      -0.239691183504420       0.633615355533182     
  2.133139307978884E-003  0.236472736715513      -0.368642468978709     
 -0.334823356666151        1.47017461390329      -0.537347736507824     
 -0.694626067522167      -0.365083590898115       3.420572334855815E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.6990083716692        9.23021787239773       -5.32559788404565     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   4.52666975521876       -7.58500837711333        18.0432941980090     
**************************************************
     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
--------------------------------------------------
  6.719640238694162E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88160576265656      -0.105500244101020      -0.250395629093580     
  2.984495732099141E-002   7.98900013293548      -2.564487735042955E-002
 -2.390066255140227E-002 -2.468146081024644E-002   8.01190530266194     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.74329599576518        5.79847030623606        7.11077461850037     
   3.60019654687168        5.80188409560154        7.39538119860606     
   7.60175024312819        1.62377336128790        7.29654448469137     
   7.32627610807660        5.59653285371078        3.28010166340883     
   3.54658271600143        1.80400880909062        7.02895610551694     
   3.59197818087780        5.89971433832133        3.37317425030619     
   7.49394275580727        1.71820542099620        3.28656624924344     
   3.72276192049356        1.91240279855134        3.38787658961399     
   1.57790618147360        7.78688054533754        1.43399624116235     
   5.67426083836097        7.83746847098267        1.17131888894625     
   1.70681298823055        3.87629100075182        1.34462507495054     
   5.61517616247044        3.85761937441182        1.31753281808662     
   1.65367726975927        7.82973464891186        5.30148010735420     
   5.60363792878947        7.74480690639532        5.40090853980033     
   1.62992277386833        3.76503768410107        5.22273804274550     
   5.41703112129168        3.91363834414429        5.43378589492424     
   2.19798588492379        7.56720724531330        7.19895410410876     
   2.01932395197799        5.98478465294265        1.46747589069753     
   7.54010704764766        7.42344232060960       0.746935504128217     
   4.94036466531321        7.81624670504647        7.05113223267937     
   5.24405685315747        5.96912257902932        1.44596985301981     
   3.76064007305369       0.148943159078584        1.81637730474874     
   1.19666875223254        4.15234110906931        7.75046886816148     
   1.47589123846954        1.79605010572909        1.04399080326264     
   7.54136877456340        3.74648913117337        1.75239155714892     
   6.04369439781315        3.89284179698794        7.52749639083175     
   6.20971634124977        1.70258976282998        1.27219599968018     
   3.80415241156763        3.48792142424340       0.963648304610357     
   1.40045069944853       9.532043442058834E-002   3.27483281135715     
   1.23010818458852        5.77444205878030        5.13614941622860     
   7.52220084153068        7.75832578523996        5.66909324441244     
   6.42975361418819        7.70001350719616        3.63778868768939     
   5.32434973790089        5.79526200484182        5.50986476154160     
   3.65678486530960        7.72287393173200        4.88931650231819     
   2.15175039690440        3.82081154243154        3.26078284484516     
   1.66808623799146        1.91424845544394        5.79047672478193     
   7.38038041476102        3.55783134671237        4.83429978853118     
   5.29000520279462        3.81118569359443        3.57279036109180     
   5.65610550143646        1.64374715548625        5.32774307454922     
   3.56494290996566        3.57657856745991        5.63674801338110     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.422206266798     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.07978182652572      -0.430797855841775      -0.359963756054548     
  0.534478165143159       3.655702233925296E-003  0.601740980057429     
 -0.469115348616982        1.30198621300423      -0.300203362560273     
  0.680140229699819      -8.121065216840355E-002  3.657944204032674E-002
  0.655914486577780       -1.36420502401131        3.06794967871565     
 -0.111368789640772       0.334033862781963      -0.897382669331963     
  0.261471843318045       0.315275652223119       2.371906731243299E-002
 -0.321273854514582      -0.622297574883001      -0.970041657047764     
   1.69437792007722        1.72918653471067       -1.33703578973998     
 -0.943575870110262      -3.285563901613625E-002  0.917836882972062     
  0.526749530487202       -1.03742150919366        3.58548182025587     
  0.634247558624586      -0.846762944604370       0.130350742310266     
 -0.299847639817113      -0.430149393153190      -0.127173910973001     
  0.340682006572871       0.116513008672751       -2.19785952842163     
  -1.64792052802965       0.804090854227566       0.675847247642882     
   2.67181395961196       -1.81540495347830       0.575081376337154     
  -1.20543043749377       6.285418560385099E-002  0.502174475995821     
 -5.763752346937270E-002  -1.18793967310562       0.275764624255593     
 -0.717286233622776       9.188394884119754E-002 -0.187985411208853     
  0.732007207185161       8.784658177471377E-003   2.71436170036213     
  0.100065709236652      -0.498462699856692       9.340187502107716E-002
   1.09175046157697       0.296377373088211      -1.842908054376371E-002
  0.301514131553486      -0.270008665479885       -3.59398703405130     
  0.231827345861729      -0.327792122890520       0.428183623405887     
  0.212894386854726        1.32881905018767       0.253161671720689     
 -0.357867065418338       0.119430214353870       -2.31328134365687     
  -1.35292642122246      -0.946980589785594       0.224637200315667     
 -0.951663686841175       0.296940634668655      -2.873994288714337E-002
 -0.226077679820607       0.290486838258956        2.21853077503970     
   1.31192623215924      -0.336995878384936       0.208014898338787     
  0.739422102001814      -2.171551641520779E-002   1.63589978249686     
  -2.02311324978314      -0.403899780979334       -1.62921123591908     
  0.690302388612464        1.04516402612000      -0.383660812804690     
 -1.422059489332403E-002  0.733226690015192      -0.644592683546968     
  0.178088267480978      -0.633852878391881      -0.312426421806863     
  -1.06568044902165      -0.583828549594653       -1.34240369249718     
   1.70684931781542       0.744351131629439       0.691917195097009     
 -0.905328264613659       0.526086119768427       -2.27395247068286     
 -0.964132343777408       0.109253691895171       5.775165662380644E-003
 -0.594137777229405        1.58579423691638       4.255096192820660E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   24.9417401030558        4.78581522408738        39.9942168659181     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.60503441835265        7.59335095883485        35.1085835442381     
**************************************************
     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
--------------------------------------------------
  6.719640238694162E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.87483046450419      -0.115201388746907      -0.239186136062194     
  2.985140003321045E-002   7.99158920236251      -2.456645050713155E-002
 -2.389417318757368E-002 -2.467475944878234E-002   8.00972995842739     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.76230466554002        5.80435779705262        7.14279942368626     
   3.61325682905256        5.78092065592776        7.40066639646804     
   7.59987051587402        1.60771995174416        7.29551863344365     
   7.32846693857285        5.57208560042536        3.28223143821681     
   3.54454701568458        1.77268691574482        7.02813725873475     
   3.59964146276017        5.88674843780278        3.36050031386531     
   7.50269389494950        1.70548654474328        3.29470245038033     
   3.73038228747022        1.91530247565076        3.41180065731889     
   1.56400643219649        7.76641099702663        1.44924464250423     
   5.66850268229105        7.82943306545378        1.17431646677564     
   1.72859874580734        3.85279459495755        1.35260895553954     
   5.59213588120312        3.87265549428884        1.32071886605681     
   1.64136546912532        7.83821857444785        5.27706629888122     
   5.59815708342028        7.72723939948652        5.41438381620026     
   1.64321663483194        3.76488410524667        5.25282314681368     
   5.43212600737723        3.87349396228441        5.45041894330555     
   2.15597072525618        7.56183629716927        7.17554814287490     
   1.99209483729378        5.93188521116283        1.48879790002231     
   7.51296027916723        7.43945444836119       0.758283867085885     
   4.89522501615475        7.83342917537393        7.07849827041233     
   5.24768435553060        5.92527431161141        1.44176943526843     
   3.75428069623854       0.130861292020891        1.83413854634427     
   1.20377028345971        4.17254715330029        7.74582002196175     
   1.50768148641064        1.77006729519067        1.09232702547200     
   7.58451864407316        3.73210785166548        1.79434958559860     
   6.05681883290835        3.92727610275672        7.55117967400377     
   6.21208116145693        1.72668782377892        1.27831343950837     
   3.73328439931865        3.48705662836662       0.913820992694826     
   1.42984909159277       7.975495646097268E-002   3.28455125572492     
   1.24503208538946        5.76560003866203        5.13121245805801     
   7.52667810049307        7.74060054969862        5.65308444080069     
   6.38305870789967        7.66072280810162        3.68655755325014     
   5.32527232213283        5.81035925069858        5.50055068077030     
   3.68484455338265        7.71590854180572        4.88580705072416     
   2.20050110493281        3.79913719272745        3.23495693450102     
   1.67710639736212        1.92047371586919        5.75150514957232     
   7.41309526105079        3.55173209923306        4.83720169209199     
   5.22236835928867        3.83604341924888        3.62812885290834     
   5.63292841009867        1.66683703280629        5.39410461332064     
   3.57225718938570        3.54942598641509        5.62151592116329     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.531832663080     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.08474522087503      -0.500677255325102      -0.614524879814692     
  0.328647815760256       0.132067974921490       0.435301702015074     
 -0.264501652410321        1.31133669914179      -6.231822168446224E-002
  0.729391561954840      -5.100922674527161E-002  0.286409219728791     
  0.450643415241137       -1.12703860173748        3.06820160835012     
 -0.127571950846860       0.463422670319650      -0.598342865069282     
  0.230415148005750       0.205388185369754      -6.556073513926559E-002
 -0.443955306088402      -0.815403581392582       -1.01525309949775     
   1.85450432631750        1.60212307355954       -1.40578413694777     
  -1.24487011448278       0.118167344245216       0.972559181219791     
  0.327912744892277       -1.02353429346527        2.97933089568051     
  0.575332060023432       -1.10513098399737       0.177182670933359     
  4.696097823927944E-002 -0.693374815829538       2.997489365627394E-002
  0.100623094044555       0.286880582828192       -1.73109363069061     
  -1.59733685056413        1.00406307469895       0.288932312946339     
   2.56022534901562       -1.02082991095448       0.938939009519562     
  -1.04292066007287      -5.895943340148522E-002  0.487499448499530     
 -0.106985709205657      -0.590783188793854       0.169407380301556     
 -0.548753485353575       0.110449707348572      -0.113825317292848     
   1.11601192482968      -0.382352110281778        2.38509125192660     
  0.113224286611867      -4.438736857149190E-002  0.116380163888008     
   1.27837165037952       0.139378370403123      -0.166144463252193     
  0.409908261181472      -0.636248138556612       -3.21548865754482     
 -0.199386446219916      -0.178386987576883       8.700594456549289E-002
 -5.300669865042081E-002   1.23945351036187       0.158398902040967     
 -0.358413210544806      -8.068988975926087E-004  -2.51149527147215     
  -1.42681003730507       -1.22727743918281       0.276444416605718     
 -0.317094881776537       0.483451996633201       8.141710131492781E-002
 -0.487244159024919       0.336476739761068        2.48291726656036     
   1.30106503701240      -0.367085751025886       0.143406147563302     
  0.712382846560345       0.211438401896748        1.84372996574915     
  -1.76395982020683      -2.347225094211464E-002  -2.11983592394732     
  0.688835064566669       0.366432554798213      -0.103971274578723     
 -0.389264706077284       0.838319324659757      -0.560752184212391     
  2.202658246245768E-002 -0.631132014874467       0.177288493209463     
  -1.17786382863046      -0.787550649951389       -1.21326980391441     
   1.46857175453494       0.570151635984924       0.542177419794298     
 -0.338831596421275       0.407035740416476       -2.81037341371061     
 -0.652409991559169      -0.160695911163298      -0.128430265458469     
 -0.740645658966750        1.63777504837775       0.296056325683949     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   19.7256818650675      -0.928477948045557        38.6840522567045     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.11459785733749        8.38375737786738        33.6643499555935     
**************************************************
     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
--------------------------------------------------
  6.719640238694162E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.22366552855673       0.210577567222394       1.153283199413931E-002
  2.890741372115773E-002   8.09801563430225       0.426545825045415     
 -2.352785033024135E-002 -2.429646938029159E-002   7.88693235627005     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.01403880392210        4.86370961677978        7.59820887693355     
   3.95046956340506        4.47137820114031        7.79753194443207     
   8.02800012785087       0.765067296078517        7.74589626027089     
  0.295292843295745        4.80835328227323        3.80664386129057     
   3.77947274452976       0.379529606046962        7.32835358644779     
   4.32450303023877        4.90330741365543        4.08848662758521     
  0.336101734900617       0.841153536139422        3.70044373190044     
   4.44587949980205       0.785163227463850        3.53353414963314     
   2.27539631950826        6.53535105968562        1.98877922712211     
   6.16873447156635        6.84162143264027        2.07738258460664     
   2.01437209776274        2.72037193545298        1.80599640913261     
   6.31931275387403        2.78104499772635        1.95422960560246     
   1.95817308505462        6.79447712515306        6.02606806892478     
   6.27723625811455        6.99550907094916        5.98521821664015     
   2.12379443519168        2.79413227232304        5.67379873995253     
   6.31005903822832        2.74900904040405        5.82236106585350     
   2.57909632859785        6.32292950997981        7.76070675605759     
   2.64536293926570        4.84266993825810        2.30278908894662     
  0.330926236841523        5.93984183194466        1.66522490365570     
   5.77049205343667        7.22092215320840        7.86933856327894     
   5.91987261691412        4.66204233932332        1.48950623585194     
   3.91717287459899        7.14558230238589        2.69715376804589     
   1.69826504772580        2.88008530259394        7.80101511643209     
   1.62859810019352       0.142922021165030        1.18576373132716     
  0.326530298744636        2.89507623175490        2.30710833422398     
   6.85205491772560        2.58845092957249        7.72186793249959     
   6.64071453786066       0.713902346926799        2.17983309535185     
   3.82224765608910        2.27274460072520        1.15719936294310     
   1.60018395676620        7.15512857009734        4.10619691467078     
   2.42284125888697        4.94756559301008        5.59215253881054     
   8.20602228369238        6.59284190796246        6.24094863145092     
   6.61017252160719        6.51242871286330        4.06625586874199     
   6.12907040241731        4.95865288475405        6.14550733776669     
   4.13684680289273        7.00216529423030        5.41028174939333     
   2.30718028490048        2.29700641112455        3.94553675054185     
   1.70831216276596       0.405152298858801        6.15439364548055     
  0.401963013796520        3.18975018557670        5.50652349130242     
   6.00080106928627        2.98028015477541        3.81756311066133     
   6.28894823335627       0.819151362604065        5.65234674215441     
   3.92591754615116        2.40823314148284        5.89453805152757     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.989318565837     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.672496540112357       -1.86989122911398        2.23759321269786     
  0.514360340065103      -0.971526701047272       0.263496664456188     
   1.13743789713209       -1.62201807056163      -4.046645284333383E-003
  2.713956095058368E-003   1.01457594746057      -2.273448080776712E-002
 -0.111203821860892        1.57380087817450        1.16943300622939     
  0.148591587811137       0.836611109632332      -0.149650703453175     
 -0.762836075016739       6.958607290280385E-003  0.461780408914555     
 -0.654645417371370       0.758878841833859       0.808164759371899     
  -2.60794806113716        2.45300925146006      -0.490285098776180     
  0.336769555365190      -0.601779916194447      -0.300373664172428     
   3.06588371924968      -0.496577569754133       -1.27471370295628     
  0.302134222477288       0.620949691554518       -1.56901910493054     
  0.715814709791928       -1.83796203520340       -1.72566938804384     
 -0.914916270829974       -1.50590439696194      -0.477469013184988     
  0.632825005266958      -0.115007285383535        2.19434849098996     
 -0.377585871922050       0.596294916175354      -0.388152221772949     
  0.215854956796972      -5.798964429643084E-002  0.748816562326751     
  0.989702534014002       -2.89195114063558       0.565857802624321     
 -0.383299997969891       0.475843112747801       8.120992921991453E-002
  0.888228827057383      -0.749032955127426        1.08200163572681     
 -0.263662481284368       0.112634437939045       0.582314305779382     
   1.55752238530494      -0.789068083649236       -1.50615827755954     
 -0.290514634313425       0.849019632761165      -0.350564212106830     
  0.162115864006224        1.65879960496667       0.483613357415761     
  -2.50520636394386      -0.146879808865024       8.941611953430953E-002
  -1.36269000987372        1.13539976324401       0.571059791191202     
 -0.343673722855881        1.01935476733074      -0.620226119739252     
  0.809050879074030       7.462781083545794E-002   1.26288025123962     
  0.252499202585390       -1.20206022686494       0.668641470221658     
  9.646645713846305E-002 -0.740998941078291      -0.415417995816614     
  0.575717763435189        1.74227068638079      -0.423206769255260     
 -0.826847503611947       0.290430875685755      -0.445502868833197     
  -1.33441564043634      -0.731921664873320      -1.951379255111480E-002
  0.496521199258763       0.669098058339235        1.27951759753355     
  0.718149662682694      -0.579760707820692       -2.95721791347874     
 -0.628836060505635        1.30573365310703      -0.748309735636912     
  -2.82191575723895      -0.578881627461403      -0.365774745745312     
 -0.238998064073819       0.127045113222805       0.334433077431136     
  0.747552010768476      -0.354195479854515       -1.29796393705626     
   1.41129316061944       0.522900781301343       0.677804875988680     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.2572380607184        3.36853695941224       -14.6055434241499     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.7984642955368       -36.2662960083611        12.8352893645733     
**************************************************
     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
--------------------------------------------------
  6.719640238694162E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.20316672271523       0.222445738260412       2.096623240013309E-002
  2.896609693236221E-002   8.10724649319096       0.418372955275893     
 -2.351881837325944E-002 -2.428714236302351E-002   7.88390469191702     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.99353934286137        4.88635690659337        7.59070392075712     
   3.94857666197446        4.47070137791969        7.79433270052350     
   7.99980828396773       0.779560985586460        7.76709463745908     
  0.283992617946412        4.79410997360769        3.80229672109920     
   3.76455223266228       0.392292908560229        7.33913670337590     
   4.32211848178779        4.90849780124002        4.08279399914965     
  0.334521068250677       0.823314513662154        3.70606435909492     
   4.40964017643115       0.776099920608550        3.54541901418640     
   2.26375107998807        6.53411606437434        2.00023030916179     
   6.15645595334628        6.85690270561484        2.10946160221102     
   2.00466710289503        2.72120904414593        1.79913053254262     
   6.32107057121669        2.82034526920008        1.95172394901875     
   1.97344276060989        6.82339346282534        6.03739437782971     
   6.25605471338043        6.99212491770530        5.99066121962531     
   2.13369210171379        2.81582876998104        5.68178079327196     
   6.29779162111286        2.76844954639033        5.82065939323971     
   2.59509424306622        6.29094847284526        7.77610540003049     
   2.61868645886732        4.82531743713178        2.33082550958519     
  0.348954405966838        5.91266759059223        1.63495258593804     
   5.79222998186139        7.22948873564986        7.87658772220388     
   5.85396325797996        4.67087537401969        1.49516001969236     
   3.92646336828567        7.13653564157705        2.67239820254501     
   1.68263708535242        2.86579394751564        7.83386685745274     
   1.58093101913794       9.146870691331428E-002   1.16484498987217     
  0.300458323368232        2.90582745572172        2.26103944482065     
   6.87213854059489        2.59640396245771        7.70294199476636     
   6.57268748153393       0.683400721653502        2.19106889185646     
   3.79057784158495        2.34712784286672        1.16480385663328     
   1.63774502170968        7.12467112630357        4.13396466450872     
   2.37937540288540        4.92581948275291        5.59509246715789     
  1.218102783578986E-002   6.38685248836619        6.26408677427184     
   6.67162561580538        6.49219078605468        4.08258305361877     
   6.04865303496962        4.92237833747879        6.14982982555524     
   4.08933238980308        6.97331455100391        5.40823830272876     
   2.33826947648728        2.29968314337252        3.98625993910621     
   1.69183616466930       0.428756028712682        6.11705182213688     
  0.439067666683042        3.22089146776001        5.42654805174290     
   6.02207223414822        2.97688743841736        3.82138459994008     
   6.28374769114609       0.812386027573329        5.60482666613506     
   3.92465110851464        2.39093669054501        5.89293090159495     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.776938158437     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.647231584991475       -2.01543576148863        2.36764550898356     
  0.597298671363382      -0.938707741379205       0.256915912042547     
  0.944900811312446       -1.98510853545593      -0.279620550683760     
  0.371204517793231        1.14849213490789      -0.350491063836138     
  2.461725446811642E-002   1.33324085441063        1.18421055757915     
 -5.567053683587452E-002  0.654706535453364      -0.163989806260435     
 -0.703696737397581      -6.977419092704802E-002  0.368249817157342     
 -0.463617726359440       0.852017313129801       0.853135361748649     
  -2.43607506581531        1.51842001544005      -0.556155518691154     
  0.333095666429730      -0.695723237045719      -0.529317502928723     
   2.79072667420214      -0.118844999022563      -0.950609822511350     
  0.203794089501329       0.311451423051709       -1.33479263567659     
  0.667723131858927       -2.75755578013641       -1.90983729964248     
 -0.660443287483055       -1.27575960876032      -0.386518521768064     
  0.658309618869788      -5.759459898009933E-002   2.31305736882526     
 -0.486978579698116       0.328626811452347      -0.480151011188958     
  2.859482457627935E-002  0.625119368364618       0.559734805225507     
  0.972201711702280       -2.39917233650543       0.558991724548371     
 -0.441775840606928       0.563809929177438       0.200138706627900     
  0.590632222166936      -0.518891278379002       0.928381136882018     
 -3.036947157792697E-002  0.289981995056488       0.658836019814887     
   1.50014777660256      -0.596019148092133       -1.37361236806756     
 -0.438783207905811       0.805062269459826      -0.989927051099523     
  0.551434899796261        1.94720789857171       0.763602491720886     
  -2.33511630550954      -0.520349936596942       0.382058885319319     
  -1.63289110557208        1.40676586741122       0.511226586669100     
 -7.355157253477901E-002   1.16989837070311      -0.543358898468661     
   1.09988878149814      -0.502604026052111        1.17760047633471     
 -0.121003896910651      -0.542257284838877       0.351080234554234     
  0.428877952569418      -0.603758461589283      -0.267464192240935     
  0.530069167758751        1.91640752779610      -0.647504162583669     
  -1.32634769910182       0.513192617930845      -0.407010413671564     
 -0.958262720301500      -0.673249433697160      -1.813509902613825E-003
  0.501516634257462       0.902723924791442        1.28464874378519     
  0.493154346574412      -0.842830048696871       -3.60159754337254     
 -0.416404147886746        1.35136266593150      -0.397495296314174     
  -3.22599506410401       -1.00801806682441       0.276820278228348     
 -0.337050409448966       0.227251111293271       0.376509511180475     
  0.694189520451027      -0.103752034921222       -1.11976298252169     
   1.51996482588096       0.405943463710635       0.896330576927571     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -5.40872991044547        5.57485780198439       -9.16275593611964     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -17.1954003149828       -37.0264752900381        13.3699681663534     
**************************************************
     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
--------------------------------------------------
  6.719640238694162E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.18522218553064       0.232685181261750       3.175287554121831E-002
  2.903592264832216E-002   8.11751363197882       0.407749909529968     
 -2.350587627400154E-002 -2.427377746509515E-002   7.87956628190769     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.97714086655389        4.90556133899230        7.58505836822015     
   3.95062148396364        4.46941001103671        7.78946486438892     
   7.97554889299712       0.790138338622416        7.78574276220070     
  0.273842257446457        4.78149012489123        3.79578527865275     
   3.74856687419188       0.407373265078566        7.35160010990477     
   4.32190830366458        4.91491800014916        4.07509494427618     
  0.331671626226405       0.805579169893606        3.71300045652592     
   4.37414359696870       0.767046487438976        3.56019446756410     
   2.24290538972004        6.54003470959999        2.00958111353791     
   6.14461597799844        6.87017936836653        2.13707385827988     
   2.00569909739576        2.71901144595306        1.78859250838643     
   6.32625877568632        2.86055973196760        1.94340331019879     
   1.99186546066570        6.84080023260300        6.03574067309189     
   6.23382937078518        6.98199520981424        5.99344386361229     
   2.14682010248780        2.83536194092479        5.69597338325660     
   6.28724860661070        2.78821583962785        5.81432708037572     
   2.61442599095987        6.26729348902524        7.79207678868191     
   2.60529098039819        4.77657340484999        2.36294066045193     
  0.357554045571778        5.89224365073201        1.60727204138561     
   5.82001428459180        7.23505182681792        7.89619596164820     
   5.78760997293792        4.69075353608536        1.51145440967401     
   3.95766872197551        7.11321510320250        2.62510022594763     
   1.65942505789340        2.85931727893354        7.84694847310852     
   1.54591572026445       6.197837517204678E-002   1.15118106333197     
  0.241955874515166        2.91349935423538        2.22254149077836     
   6.86963538988938        2.62273703617721        7.69308614025331     
   6.50552725482731       0.671523574342345        2.19697563217864     
   3.76991575109815        2.41098963807257        1.18924704913985     
   1.67303752650695        7.09001713747873        4.16439186837424     
   2.34614091281704        4.89777272555487        5.59140392126145     
  4.494611242392985E-002   6.41748770701808        6.28648824647978     
   6.71777631998324        6.48247306056138        4.08952712204355     
   5.95628620939569        4.86890712433388        6.15158154144608     
   4.04935842556266        6.95629448808783        5.42182538873278     
   2.38163507231493        2.29277788395203        3.97819006321741     
   1.67042915384645       0.470392498458951        6.07248512352728     
  0.427011007620596        3.22923729525826        5.35143736678497     
   6.04346330046943        2.98021095459496        3.83178023218883     
   6.28772279433379       0.803343991103693        5.54087237349646     
   3.95048854636551        2.38447936836701        5.90564802119491     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.248521213784     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.607430625126473       -1.92411835627410        2.26067319335361     
  0.649003631472453      -0.850388142912559       0.286442860715097     
  0.622666930529435       -2.01195270982796      -0.604281706737637     
  0.770854283213260        1.13797638396372      -0.741446978363186     
  0.140248075970187        1.02135586202910        1.15511863357666     
 -0.226958962811412       0.412255325795455      -0.290478255428719     
 -0.710956016700706      -2.501536045996856E-002  0.397018077282341     
 -0.269607078801324       0.864724295930099       0.795283794713122     
  -1.85375349688318       3.319312436566677E-002 -0.454414588337122     
  0.297817259437313      -0.743326439110684      -0.750285994424305     
   1.71693099195837       0.300279932694244      -0.301617816384465     
  6.913051653994801E-002  0.103284263294678      -0.983062309815320     
  0.554588590483249       -2.94678937067537       -1.70532130197861     
 -0.421603113382823      -0.895093092860690      -0.272867198113615     
  0.107648623923089      -0.214122245162953        1.49210293806616     
 -0.518567755809230       4.345598232487830E-002 -0.522242298861738     
 -0.220020576790991        1.20135962632560       0.270716479876479     
  0.653599763247928       -1.13757603638757       0.342048616330237     
 -0.416288903519856       0.669147182934549       0.300549065340716     
  0.354583951926320      -0.280204300151744       0.698111361479705     
  0.230347794834959       0.428196766116205       0.719057991769023     
   1.18095411419439      -0.318533928280538       -1.06701448264543     
 -0.403097091127825       0.705973111074626       -1.49296588500866     
  0.878733999958047        2.03395717973944        1.00335610512252     
  -1.27014249956184      -0.838773221895163       0.372744414606846     
  -1.71620123796813        1.31506511611559       0.367711879784005     
  0.158467375133514        1.10388366367787      -0.498828946946956     
   1.29961302837721       -1.01899869037619       0.959452356090168     
 -0.386543862805901      -1.334680086224570E-002 -8.794356321959275E-002
  0.598447072762825      -0.457195326308499      -7.108286890607017E-002
  0.473096750893395        1.70567787925523      -0.625188359400605     
  -1.79222306074888       0.739168757837100      -0.358196392393342     
 -0.477052233099535      -0.483963332177558       6.465028843262264E-003
  0.474995083217736        1.06448562104369        1.20716074161827     
  0.192581820849696      -0.768425837145781       -3.05685499497113     
 -0.106909594307532       0.937594745438240      -0.154373631048069     
  -2.37657550992828       -1.67845160366902       0.987882367491651     
 -0.477265175105707       0.304750082694996       0.277075937091832     
  0.625607040425131       0.158679990585660      -0.802814176394010     
  0.992318354226151       0.362383313974417       0.934925012551758     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.4776181678213       -1.31017203050678       -11.3858264760786     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1731532474769       -38.1167725858373        12.0912614231697     
**************************************************
     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
--------------------------------------------------
  6.819477831455867E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94499552028336       0.104385023424130      -0.179642205168570     
  3.153544104836837E-002   8.32440115242045      -0.173947858651132     
 -2.367118952991007E-002 -2.444449125381872E-002   7.93498207435104     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.66624975521191        4.33347218485270        7.56864667731914     
   3.55185488069026        4.26592292346255        7.43497505730679     
  4.372428816245656E-002  0.285552566226123        7.62707869853223     
  0.178646209166190        4.56939527335277        3.76267112434673     
   4.04398132799055       0.307366114239717        7.53081680751076     
   4.00425058827239        4.72313030404859        3.62276617042847     
  8.399947321434284E-002  0.284307577476354        3.43071045279544     
   4.19252943472200       0.636891849796581        3.62807074291857     
   2.16485007187878        6.60524763628860        1.65136506194179     
   6.00766512435180        6.64147215642323        1.79853988763359     
   2.11180541146160        2.59447962327838        1.54571893011362     
   5.95232668937640        2.50148573245248        1.43714369248139     
   1.86173523117870        6.65288228135590        5.60960614543828     
   6.03799911572780        6.75330856503160        5.54601773904003     
   1.94064820280520        2.46841922465410        5.58120096830266     
   6.09807773966374        2.54652185480078        5.52590199430225     
   2.61813990805962        6.42735046383901        7.27952210000139     
   2.45072578706042        4.52125172392014        1.96456498070682     
   7.84862993413053        6.45609629981699        1.60312031093682     
   6.09144095465530        7.56942726963092        7.32178027884382     
   5.66528728287761        4.65328130134800        1.21320498165074     
   3.90291503520092        7.01177955107090        2.27963992927843     
   1.46283650336733        2.47862794776471        7.54754711548233     
   1.71276488015443       0.173850679583235        1.60987666135488     
  8.137658113203335E-002   2.69332470369963        1.68531310317349     
   6.18610988916442        2.36387422466207        7.45762152996761     
   5.98386111057741       0.476960955061604        2.04586540061908     
   3.89504463218395        2.39321636032606        1.16033607293467     
   1.38395229816838        6.62478625856417        3.73550198323517     
   2.24038505189622        4.37099664615221        5.39935788420065     
   7.94704002317756        6.31229236729921        6.07088126997616     
   6.40783451662585        6.27344993736145        3.63576937418920     
   5.74193632524711        4.48717647037427        5.99967505300890     
   4.17597011879707        7.15713657085966        5.34074277530320     
   2.31400740625757        1.87857275511204        3.85378640526841     
   1.71857136053078       0.224081095868574        5.98290190920224     
  0.132229726026171        2.83790088364845        5.23544399423460     
   5.58765253760096        2.89033219199234        3.61379624861936     
   6.28261537381927       0.623536956133246        5.14942600514676     
   3.75282296551422        2.02806322684297        5.89009480655749     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.654406254187     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.948800890411080       0.962765346648537      -0.128882198406898     
   2.56023093676213       6.978659157482173E-002  0.131482862979226     
  0.111446426816601       0.416116999286814       0.168323486913282     
 -0.629593380769970       0.156368054141755      -0.916957315206725     
 -0.722632034260402      -2.081789667496783E-002 -0.497594919264774     
   1.81812821607642       0.127535029142079       0.457952396129546     
  0.338090297395330       0.507526391100388        1.23051737943651     
  0.442522007403476       0.221126069809807        1.57868527399088     
  -1.19328702529837       0.185739333893251      -1.884441455794565E-002
 -0.437787665726487      -0.264640612574154       -1.35885937697013     
  -2.09897452983290       -1.39468370717723       0.934004485823745     
 -0.266512000183463       0.839879780154675        1.42443702612685     
  0.447016723570113       4.489879854688955E-002 -0.483757877120281     
  0.550471064676377      -7.066146169412944E-004  0.166954794196028     
  0.212281500903415       -2.31376598757642       0.238687256368097     
  -1.03851040596543       8.854067868294227E-002 -0.858840084601679     
 -0.283403311670203      -0.293089207350668        1.95448288972158     
 -0.933944638208252       0.811649995487264      -0.780840794763251     
  0.114058506364080      -0.126793418098997       -1.55541414517526     
  -1.30381295187611       -1.13604634691729       0.287774837770685     
 -0.119074619058081       0.704128202127465      -5.547042996663710E-002
   1.56723129829051       -1.53266193320303      -0.943043161573048     
  0.982517423503912        1.02199425387423      -0.773112010158446     
  0.241466617035669       7.115429222192612E-002 -0.512403599918269     
 -0.152688402664630      -7.401338157621844E-003   1.48605392276139     
  0.501998661875926       -1.00756394221055      -0.361583001559337     
  0.598772907893190      -0.236327790020936      -0.499359191037229     
  0.992467286711126      -0.715123683617694      -1.080969803092616E-002
   1.07219784612833       4.526960940846445E-002   1.30120320683986     
  0.436976403305443       0.751136586855821      -0.509919985616468     
  0.546603339108169       0.158218820227681      -0.736512821828703     
  -1.18888528272175      -2.408382310850118E-002   1.41891692559066     
 -0.595684600973974      -0.119569027486468      -0.310039705119040     
 -0.114138414286764      -0.546785077293615      -0.819123242432323     
  -1.43149609515477        1.25819712375754       -1.37522401590577     
 -0.536972738863920       0.370053646788285      -0.232840043075989     
 -0.245870586196740      -0.583772240646305       0.573310429663743     
 -0.141377105073144       0.233957670684957      -0.215023117727640     
  0.534665625039514       0.494027304664876      -0.239109479329632     
  0.337055133835409       0.760031927347611       0.835282875290161     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.9229892109157       -55.6159298599912       0.713434942515792     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   6.06416462265905        1.68037248207862        6.90613216405016     
**************************************************
     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
--------------------------------------------------
  6.819477831455867E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94603521381770       0.114550172679498      -0.180096981447705     
  3.143424219564353E-002   8.30945079237607      -0.158639749140411     
 -2.362480422742343E-002 -2.439659061411165E-002   7.91943293841556     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.64930392829530        4.33500047631111        7.57150760248420     
   3.55069450338768        4.26031465411125        7.43175225687494     
  4.321861420754118E-002  0.270666300527011        7.62380665001485     
  0.165871281991709        4.54241829895390        3.75792633027955     
   4.03887085576434       0.307177792955486        7.51374312670420     
   3.99780730348979        4.70192872183880        3.65722347871136     
  8.621272662487373E-002  0.289392233933066        3.41015081625218     
   4.21074499924652       0.635414526087723        3.61517416022565     
   2.13816647957829        6.58662088061896        1.67275247717017     
   6.04817212683850        6.63260292813066        1.80561600070443     
   2.08809468449201        2.59411228448462        1.52784840209359     
   5.95387339841990        2.48179211460120        1.47243818306410     
   1.85023577826161        6.62123538488363        5.58042586819791     
   6.03730525437035        6.76821047527955        5.54896410490711     
   1.95418246006176        2.46186151266078        5.57760237545199     
   6.10200028772990        2.54548175179009        5.51336202043996     
   2.57980970526587        6.42458676797407        7.32263637868743     
   2.44387453164590        4.51452898510084        1.97849946438768     
   7.80486586100453        6.43020963339947        1.61163812465283     
   6.13303862437862        7.56530408577981        7.29749578918666     
   5.61836713044797        4.62031031521795        1.13276562247872     
   3.93873789175784        7.03179065296544        2.30941798195366     
   1.51983338849528        2.50613768519281        7.55551110224799     
   1.77700003187811       0.209582697847097        1.63428040073202     
  0.104806735840391        2.67831527562471        1.68264301881537     
   6.15571738621185        2.34444387043207        7.42976690824004     
   5.98677757202125       0.515141899097395        2.08693407156038     
   3.89209949284475        2.42853846395209        1.15745266462842     
   1.41430503499442        6.64015565865776        3.69944264196929     
   2.26571284194009        4.38389960429242        5.37021526925605     
  2.954627682699055E-002   6.17787684628985        6.19839900817916     
   6.33488983681817        6.31178577807279        3.60587705772861     
   5.70569422363630        4.47643824587756        5.96191936101808     
   4.11534761676274        7.16945992124383        5.34537603369791     
   2.27560425026265        1.89779469912402        3.86792729767595     
   1.73573433320713       0.207640937011024        5.95780481403750     
  0.125067977625331        2.81639800921092        5.21931230807206     
   5.62183611415213        2.91357567446231        3.64070088075600     
   6.28327774359702       0.601056336021737        5.15220199117247     
   3.81532115822023        2.08196731416863        5.89923842218355     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.666571347894     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.13140847946547       0.824119470371379      -0.292003351573370     
   2.67996697257603       0.178595130964922       0.277016726807319     
  0.606578419585887       0.672620154905589      -0.108605084632321     
 -0.582816756329264       0.389879449596661      -0.730934599716705     
 -0.799204290689580       0.104872419677558      -0.462084710667332     
   1.78234307442897       0.366838949124242       0.180237825175675     
  0.570562120731049       0.711457287061136        1.54454298110823     
 -0.178662765793681       0.314804103244180        1.76290057968216     
 -0.204970699867309       0.382928767645338      -3.945802503696043E-002
  -2.17729003211364      -0.171127517625815       -1.40875330937815     
  -1.36831469525620       -1.44516178906015        1.12286133857949     
 -0.451005765325647        1.15087219256226       0.835528653654165     
   1.09771564605809       0.307215943803352       0.184584565358461     
  0.178047806448209      -8.754163264586462E-002 -0.332504943059836     
  0.343138191107791       -2.10359748024236       0.323082371657166     
  -1.17911097156572       1.920687940385301E-002 -0.580097340259571     
 -0.499361680603823      -0.230766806700779        1.40078256042597     
  -1.08896141663465       0.802867073517236      -0.669231188691453     
   1.31490957866267      -0.208353268372777       -1.69374328082486     
  -1.59970538547361       -1.24235025907820       0.762511212099280     
  0.335072713575165       0.698448859425018       0.173969973766514     
   1.07340950320769       -1.89007268913798       -1.29217822978166     
  0.565366183394420       0.856585181062323       -1.05668285646211     
 -0.204041554917565      -4.111694804200258E-002 -0.660214870180638     
 -0.362301415711472       5.996404608942237E-002   1.48165024431277     
  0.890578216601673      -0.966747683208662      -1.548224482183220E-002
  0.794545061623087      -0.152067633563316      -0.972001842185246     
  0.630494146263538      -0.991944700553185       0.233945314216719     
  0.673315671496856      -0.293251747213770        1.35232917188267     
  6.986805059075879E-002  0.770654411897534      -0.506040882179598     
  0.163790815054801       8.969930977885721E-002 -0.670344131497334     
 -0.516856661591876      -0.488827870536337        1.83392726516377     
 -0.275417201024027       0.107818529642247      -0.257346718210429     
  0.372346114130248      -0.706786020991979      -0.551228048444289     
 -0.915776633945363        1.00159616484653       -1.55711447561543     
 -0.736603262286455       0.526761106776734      -2.561573464209266E-002
 -6.412335935349882E-002 -0.514241630830592       0.782092987084518     
 -0.108738179220291       0.175903032116716      -0.572006870071259     
  0.601541744699415       0.552896170370786      -0.356432557478391     
 -0.293870641956380       0.478884519076560       0.547584218507210     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.5178465438851       -54.6779243208084        6.79726149959977     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   3.58885698268273        3.52513069219258        3.27791721561449     
**************************************************
     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
--------------------------------------------------
  6.819477831455867E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.94658791679085       0.125912765384843      -0.178248337258359     
  3.131868554864541E-002   8.29192826114134      -0.141725359392548     
 -2.358269123314230E-002 -2.435310185242374E-002   7.90531595226726     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   7.63053213091231        4.33733977234229        7.57657333338449     
   3.55307115163249        4.25436986459663        7.43186727917173     
  4.440002472135617E-002  0.255447911032166        7.62156888110379     
  0.152176710717355        4.51467010934039        3.75503504524530     
   4.03364930960716       0.307533183679014        7.49716467440742     
   3.99464101799959        4.68147647168597        3.69409451172714     
  9.188985873216834E-002  0.294976172920178        3.39168501703500     
   4.22759020113763       0.633784580858833        3.60699258750988     
   2.10751454790763        6.56671344550082        1.69490084593722     
   6.07873504243769        6.61827574707744        1.81007150989606     
   2.05493869339896        2.58690036124188        1.51839144042365     
   5.95308402378533        2.46788461955942        1.51516260936097     
   1.84291110629431        6.59019387378083        5.55634774573033     
   6.03781173516560        6.78024824211216        5.55442220290349     
   1.96726174318440        2.44307575949615        5.57865938249987     
   6.09615062023393        2.54754712283471        5.50079854643201     
   2.52827120710507        6.41957000897435        7.39309731797912     
   2.42283731670858        4.52281123302302        1.98463565183162     
   7.78866261688869        6.40030704871625        1.59499037137378     
   6.15359997340054        7.54227330026562        7.29065478633977     
   5.57860483104216        4.59595784174608        1.06109379087441     
   3.99520183645818        7.02728185232225        2.32191544232525     
   1.58443103603487        2.54612595344130        7.54801566603319     
   1.83579955182015       0.241533279220050        1.64565589052389     
  0.128552909951420        2.66017782424918        1.70207699271156     
   6.14115326122194        2.31339571455911        7.40028920940178     
   6.00138037784639       0.545728312108335        2.11508125709680     
   3.89870027199679        2.45126871474478        1.15903698583306     
   1.44968331769571        6.65028289552353        3.68338082582470     
   2.28863918448645        4.41509733713900        5.33537690046216     
  5.447660222292731E-002   6.15091388527764        6.14046995079236     
   6.25392939692606        6.33792026389273        3.60412361705623     
   5.66339996572133        4.46620297827554        5.92665066248302     
   4.06686755813912        7.17003605634716        5.34375441244996     
   2.22415694951670        1.93206553201211        3.85797322972399     
   1.74417285258924       0.193508721041485        5.93443901499918     
  0.115165304729646        2.78197956261708        5.22083999947797     
   5.65003561831527        2.94077788806327        3.66229476600992     
   6.28947347251316       0.589381623982586        5.15638273004384     
   3.87742270510239        2.14099921182362        5.92564267840537     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.790333567049     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.21597270539224       0.715547480041113      -0.448443187802544     
   2.62159143211798       0.344961596688323       0.379869770583200     
  0.793498671199715       0.767438599954903      -0.356721494870755     
 -0.438672516125837       0.432005894604052      -0.472727027853073     
 -0.822122258968875       0.178807586298406      -0.310197219494700     
   1.66919927648143       0.613939342900584      -0.154149170617658     
  0.780665064989535       0.884652413071891        1.82148115993016     
 -0.733188175366776       0.237603880108490        1.71321413596453     
  0.535533670954495       0.441391648785670      -0.216193876853536     
  -3.72546517841124       9.413951650724124E-003  -1.40647222254489     
 -0.273895021688880       -1.40232760804687        1.31266265052515     
 -0.616867126756458        1.41040672211961       0.216290565691255     
   1.65552182384615       0.498935082051984       0.847042733093979     
 -4.540992600212682E-002 -0.220840153893388      -0.751942289760230     
  0.289417794670073       -1.66776834439349       0.332664406558698     
  -1.17453397165971      -5.052764845389164E-002 -0.186349210050673     
 -0.580565462254591      -0.143233462185076       0.843152262157367     
  -1.14200432808118       0.703186364419701      -0.554081853106062     
   2.25573424886755      -0.331380036558118       -1.55737636097925     
  -1.62348527786321       -1.24449371229699        1.09554434120312     
  0.822909541257612       0.709907114737383       0.436056559020950     
  0.652032576730582       -1.87024766030737       -1.47511809053117     
  7.864709733710523E-002  0.633802564042741       -1.03527191783479     
 -0.531638664250150      -0.182812549848650      -0.691942844594007     
 -0.723809647929845       0.119833813741963        1.26694572852190     
   1.25707061632232      -0.842283712228991       0.317582550870686     
  0.895533356801558      -0.188730187864851       -1.19339588530118     
  0.130336630368337       -1.17094194303812       0.492216809737279     
  0.323051043291682      -0.442570326972017        1.10122918957492     
 -0.271192694367513       0.811627865496116      -0.357020552435150     
 -0.200920061122219       7.597040313393501E-003 -0.528316110699032     
  0.214874485189676      -0.813296456356369        1.90132243509010     
  5.202497537502861E-002  0.248180074639895      -0.160085963765387     
  0.532659839181366      -0.774776872713685      -0.265238426720026     
 -0.296959600690797       0.678723976171724       -1.62051913586322     
 -0.851505701690794       0.515399051751705       9.466556905084990E-002
 -6.060507390431758E-002 -0.338554205268839       0.863645816665389     
 -6.420191210872267E-002  4.177344524026963E-002 -0.884385206637409     
  0.576222235650646       0.582782420791097      -0.485659532410343     
 -0.756511649199828       9.953829259474262E-002  6.062968628015900E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.5172582337763       -55.1305915742199        10.5285311342910     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
 -3.577026355573772E-002   4.63060780826550        2.15577970108543     
**************************************************
     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
--------------------------------------------------
  6.819477831455867E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.07132260479155      -1.200395669617847E-002  0.196527310310641     
  2.862246292717929E-002   7.81805448083274       0.171387386387966     
 -2.429869350117622E-002 -2.509249482461446E-002   8.14533199181109     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   8.04180552303040        3.71296131899049        8.12498407401124     
   3.99988083407984        3.98983922682672        8.26492206672334     
   7.73731678365441        7.68984629144154        8.48815716459169     
  0.134780196982041        4.29043210933995        3.93475376889669     
   3.58356435666739       5.286290855221017E-002   8.19219568821505     
   4.12515435808066        3.96560524135102        3.92774508983898     
   8.02068463821157       0.456660007524198        4.55363359130224     
   3.88980821694488       0.212731076588702        3.93759301680910     
   1.97750721092526        6.03368100100971        2.11963099756990     
   6.25525639183651        5.96290295718812        2.26595963772743     
   1.98386964547647        2.14890743835322        1.97638842465882     
   6.15277279216517        1.98758849797470        2.08540999213210     
   2.09321848461895        5.97320867139328        6.23383049418448     
   5.93375857725989        5.90510695128873        6.21853142912608     
   2.04185308451982        2.14439483944630        6.02959855671926     
   5.99338140840162        2.10414268564660        6.19979622801452     
   2.28880878330266        5.64638925633169        8.27507867108831     
   1.95664116888569        3.98472232934496        2.68610211358991     
  0.115905262913004        5.68993292841622        1.79372316101928     
   5.77749290807675        6.12047186848589       0.367899975822146     
   5.97270175648502        3.86241578861159        2.13710270610283     
   3.84070156968607        6.29001635001742        2.74698383866968     
   1.88754341030265        2.36690719904216        8.16433183391988     
   1.55298512141395       0.253545321949240        1.46724593802832     
  0.101508352514702        2.55573111883708        2.46836854719095     
   6.42885208371238        1.94056796247892        8.15402181208023     
   6.61034303606016       0.252536480602601        2.43316980458435     
   3.91135380916200        1.78962230721512        1.88842212726870     
   1.80832023549960        6.77810519864132        3.85429076289557     
   2.34427031774624        4.09209669249723        5.68581460346339     
   7.97042831503885        5.87680532276646        6.98862008359655     
   6.28292917074222        5.36269850542052        4.19690953328775     
   5.84318033067248        4.02684539663753        6.62919443707364     
   4.01645155951899        6.22976374927176        6.32585959045139     
   2.07493732002081        1.85379183348092        4.07582633583295     
   1.69450540304078       0.108957847870879        6.23751651012509     
   8.02079573200958        2.31147109858408        5.84293616949899     
   5.61732107133417        2.41001759543387        4.35442998174899     
   6.06057710424875       0.109232176116559        5.94739569021705     
   3.98759744016726        1.88619071975650        6.60288145918033     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.042135368072     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.524643556377629        1.77236145220472       0.780221402316074     
  0.699663581506440      -0.250056820917289      -0.871410665352469     
  0.925525959542760      -0.443526907989001      -0.461321731557010     
  0.268473645915135       -1.29097568264731        1.23727091141423     
  0.284436734703417       0.200473386416385       -1.04725435359798     
 -0.573138346638840       0.949096819472084       0.607893973950742     
  0.799886061709128      -0.701849521337750       -1.96433771155079     
 -0.195974513582686       0.394029108018173        1.48320055750962     
 -0.631693485054905       0.671602448175766       0.386564862937100     
  -1.44062582225175      -0.719491685984834       0.133525129612938     
  -1.91435776573100      -0.570123349979140        1.34537571925166     
  0.314144968285044        1.78657538932956       0.693723145491252     
 -0.927753212096099       0.326093036768436      -1.741903298618759E-002
  0.569160973422688       0.766744867323513        1.27561312109063     
  0.403560141061632      -0.264640656209165       0.115997155106629     
  -1.28161152845748       9.910841311691055E-003  0.386252467178614     
  0.617357208356525      -7.746028211099065E-002   1.46532042589283     
   3.30812712710240        1.26455818550131       -1.83020716561677     
  0.240029599970832       0.102971032292199      -0.359981593593140     
 -0.335345542707406       0.720865637220720       0.886671230663328     
  -1.38032877569064       0.606459078791127       -1.44445655087584     
   1.07799026153041       -1.01357723791560       -2.05785069568743     
 -0.102900667779644       0.859793380388726      -1.489862751962350E-002
   1.10814805294061      -0.117764776479183      -0.352372230634948     
  -1.08212355412201       -1.84075735960520       -1.55540937761810     
 -0.156460359887155      -0.517204753132573       0.422448761993146     
 -0.798905023212033       -1.56240446050131       3.623086265202643E-002
  0.783092802063807       0.236660500226657       1.345377131308803E-002
  -1.28322106145455       -1.23823421144699        1.20588554320692     
 -0.546469116003250      -8.641247774608644E-002  0.585965595556191     
  0.297092097534710      -0.729574644482175       -1.71884510076126     
  -1.25380184768696        2.28113076015623       0.279890387152585     
 -0.315227540530099      -1.696414291207126E-002  0.106567249343418     
  9.413795421567010E-002 -0.138695700338626      -0.878997107171899     
   1.29434108940722      -0.868351726708483      -0.536785352784984     
  0.311349372000677       0.629682433796122       0.632660976802638     
 -0.340571843556622       0.890458633480236        1.22484125355397     
  0.641128015593239       -1.77639714807958      -0.153367168586305     
  0.594836206954044      -0.328598462216020      -0.268817278514819     
  0.430373901906800       0.127017880669406       0.212285405312859     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -11.6789509643826        3.97470157606488       -26.2058249268238     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.3610425455734       -10.0468845306693       -29.4622852520311     
**************************************************
     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
--------------------------------------------------
  6.819477831455867E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06346964629071       5.701551147069443E-002 -0.114972342151587     
  3.113130676368950E-002   8.21492903254974      -0.175220750190766     
 -2.389435113976077E-002 -2.467494321457207E-002   8.00978961092025     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  6.597449843952483E-002   4.09753220820061       3.194802339507152E-002
   4.09021991075725        4.09390116263974       0.115424735047477     
   7.91212704244155       0.102473552364788        7.65476573804034     
  7.215533725497605E-002   3.65210719124717        4.04741648777006     
   4.04134698144352        7.92209730102840      -0.161569615790352     
   4.07307494610850        4.16726954551549        4.03859844143189     
  0.162913674581980        8.00204442578038        3.64450890787542     
   4.08545157441739        8.10083468102471        3.71373881381043     
   2.05471840599090        5.94333166333868        1.82403394889897     
   6.20737164489155        6.20029474732230        1.98019919802607     
   1.91390151734821        2.09408735314671        2.00729238676564     
   6.19438580062548        2.08963408757085        1.96806592849431     
   2.10857373197872        6.22991957611606        5.82120479568350     
   6.22921574759033        6.10946385116878        5.90216749046834     
   2.27364447769219        2.02358037971475        6.05848671687018     
   6.11142760653647        1.83776875817919        5.98796819876749     
   2.34128822722842        5.81319439765069       1.791384568389662E-002
   1.94874648090976        3.98728908758562        2.58799579754957     
  0.140206012506278        6.28692910375715        1.58882921088372     
   6.11866560000813        6.81501905400504        7.68789320303060     
   6.58728903859860        4.03358620331017        1.44825406640610     
   4.35977599629256        5.74162365509944        2.05676951128522     
   2.35329413186100        2.15211378320107       0.198160967050153     
   2.54893276222913        8.17867724863905        1.99584081234385     
  3.591288563086208E-002   1.67992514432916        1.85395556518729     
   5.88120096914562        1.55132885008295        7.82773663195123     
   5.92239153703450        8.04374645140905        2.24352515885833     
   4.09964052865625        2.61708295525538        2.17146110165416     
   1.97774751303941        6.35530922703181        3.79827607176787     
   2.58961088663597        3.93639241231358        5.87213476589568     
  0.343894619992277        5.88343896881468        6.05684031659531     
   6.41928006216780        5.54557868359761        4.15182644714096     
   5.42576468211973        4.47870802863316        6.41962874712582     
   3.98624179439406        6.38812584060074        5.57081697139795     
   1.71328128829158        1.71607635299884        4.08570620126930     
   1.88434407751358        8.07767493842433        6.42429174549855     
   7.97065661251787        2.14149277578827        6.18523225169048     
   6.42928151694389        2.23839671257643        4.06541349089619     
   6.63271378797140        8.04616922120731        5.35087772934322     
   4.06759509703069        1.63509241086139        5.77099925111606     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.447430838649     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.490788594732911       0.344213380567769       -1.13904587538707     
  5.097894057146875E-002  -1.14049836307807       0.152539648791122     
  0.374526426311114      -0.536330014006438       0.729174800089527     
  0.255931389614182        1.21003322084827        1.13212007629668     
 -0.199563713853862        1.11746071649334      -0.212042443437236     
  0.769207208062158      -7.738954957567527E-002  0.435789881275655     
  9.090200707606069E-002  0.295402594376824       0.453923172590168     
 -0.382747586453792       0.247902939483140       0.960386290299102     
  0.198451819106496        1.44687611075006        2.35626797287528     
  0.698063936221469       -1.60275577479946      -0.923989088104167     
   2.90245597429588       -1.42701982321720        1.30916742347430     
  -1.80862243925883      -0.365841236758308      -0.248930844998345     
  0.613087055406608      -0.947084020199387       0.110105347873287     
 -0.454054651064831       0.885656861852611      -0.380240003196832     
  -1.01523170817788      -0.385564876931362       0.439134008645960     
  -1.19816185931810       0.299666522676866       -1.03286535360112     
  0.440950823041220      -0.420893323569058      -0.143998567430312     
 -0.873878562633867       2.205217708004093E-002  -1.56492697286498     
 -0.707886746819780       0.293069843149123       0.473781397638299     
 -0.707928442950556      -0.731057838783751       0.285431133678754     
 -0.447514236318366       0.968572302501670       0.612481992825388     
 -0.501871047574070       0.429993528753681      -0.114825139870961     
 -0.664810090282310       0.764905023992486      -0.199998623762379     
 -0.210016900345291       0.281967211674749       -1.55406812573435     
  0.143875580020322       4.640700278868497E-002 -1.144380738842274E-002
 -0.334818967561379       1.317392821357119E-002  0.925671727614971     
  0.264300297897943       0.302636300035286      -1.356974472392438E-002
   1.11884346626830      -0.846167408997858       0.273559663318336     
 -5.953017875025345E-002 -3.493676979059000E-002 -0.126169786819209     
  -1.08722859361206      -0.344430780675800      -1.867917290080568E-003
  -1.70470793925076       -1.02228172820132       0.773790687399662     
 -0.145953438083166      -0.434082590178640       -1.76089409633808     
   1.81525789989782       -1.08852297902293      -0.155095994181425     
  0.252511182610867        1.23260460552426       6.210871234166906E-002
 -0.306964302575173      -6.434561749738461E-002 -0.903342098953582     
  0.820911645367917       0.971949591337484      -0.706475439681098     
  0.876581261286576        1.43909229193600       0.703903873099570     
 -0.809432603444224      -8.625664061702289E-003 -0.514836807725368     
 -0.140902275479205      -0.593432837148592      -8.625949332182249E-002
   1.56102430728097      -0.535499835412875      -0.401208680291889     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -34.8554876684851       -60.0678735521093       -44.0458015423825     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.77436040313687        12.6620760902473        12.3479768987224     
**************************************************
     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
--------------------------------------------------
  6.881137206809040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06327065670918       5.634419166216794E-002 -0.104853214092774     
  3.117875760083621E-002   8.22720380730674      -0.175796979741080     
 -2.390548932737411E-002 -2.468644526982523E-002   8.01352331931663     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  8.699444005001240E-002   4.09351339010904       2.002679462888099E-002
   4.10522181196951        4.09342559472739       0.142878417402267     
   7.90321259769499       8.575110724718993E-002   7.67343023357505     
  7.980169706069523E-002   3.65672460421730        4.04922843003779     
   4.05770712243169        7.92015718193217      -0.162757450382740     
   4.08082458143829        4.16469163262589        4.03207144525985     
  0.166981336779074        8.01862049298937        3.64701802210033     
   4.06789467498079        8.10506687466637        3.73044270978732     
   2.03770710998032        5.94893802546995        1.82908156029513     
   6.20604830960584        6.19216729772837        1.98479685458039     
   1.91432886291453        2.07312731919931        2.02908291860997     
   6.18540984892673        2.07927270904906        1.98868714203921     
   2.15154040683278        6.21563155619427        5.81659941002357     
   6.24196728180780        6.07599723960827        5.92557275985088     
   2.28123173210388        2.03732217046895        6.07557117359416     
   6.09536791386489        1.85719427125484        6.02465983163974     
   2.29991373297203        5.81735651263083      -1.256431160826557E-002
   1.90382758749666        4.07474571679997        2.57071549062306     
  0.153281843939888        6.28828516965614        1.56341622027345     
   6.06157667061423        6.79660736690233        7.69378792731434     
   6.59149523218391        4.05048819167559        1.52674984890745     
   4.38065758153314        5.80076113964162        2.02962427931588     
   2.39805061412065        2.12208596782440       0.217833806358121     
   2.57639374509462        8.22511266012004        1.90703947683610     
  3.983565370453493E-002   1.69932897209714        1.87189585353900     
   5.91705834755510        1.53344335891355        7.80466699444279     
   5.93891338008801        8.09995684576420        2.20318196451788     
   4.11632959118428        2.61204234385946        2.22130652113947     
   1.94477577548001        6.39539639980894        3.75909167551798     
   2.60200443229304        3.94684401366695        5.87795623094913     
  0.299624585246650        5.87719161068446        6.08297882255459     
   6.38814101105880        5.56214523854474        4.12256050331941     
   5.42173032203429        4.53628896374422        6.41387933283140     
   3.91731354568248        6.43817869644857        5.52219105417801     
   1.68691396614928        1.72772238792834        4.04429074466635     
   1.86766140850271        8.09500440708616        6.43832299473493     
   7.97184813272937        2.16811732601868        6.19581898099389     
   6.43936360975548        2.23283948183365        4.06081232813550     
   6.62494602199087        8.08997851203825        5.35638503644405     
   4.12266503655481        1.60281307202281        5.74892273482623     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.652715706754     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.367282692802279       0.391251864356660      -0.766993174871682     
 -0.123555082120569      -0.993109764349586       0.141625096352092     
  0.400995374224556      -0.639901136511310       0.570715602924262     
 -9.799360083509413E-002   1.16093051610422        1.04381432748227     
 -0.538481129460029        1.31613647941872      -3.121849307048554E-002
  0.888830792455477      -6.640929678930516E-002  0.352068555386219     
 -0.397295489207027       0.425780983475887       0.538663750612400     
  2.927914715711891E-003  0.446183261347856       0.389013887489097     
  0.258816655169261        1.59468292360168        1.70796885069536     
  0.988836759884442       -1.01048090293872      -0.806026610068270     
   2.89758020435266       -1.26932654657507       0.926259689411057     
  -1.50114412307852      -0.311682874869116      -4.211108474399795E-002
  -1.73198423185378      -0.793064510393203       0.500568492853506     
  0.171663944420495        1.90194312787626       -1.10430284551206     
 -0.695009873301028      -0.715806735593354       0.403615258953716     
 -0.637297039455293       0.103142233978451       -2.14583035383128     
  0.779820086040884      -0.679834209993361       0.306511830297557     
 -0.349212789971804      -0.720861557075693       -1.56714706478224     
  -1.14438405097125       0.428475934953083       0.455361707028264     
 -0.275558225641997      -0.701759419629957       0.283051708943856     
 -0.311967127376517       0.875161066936373       4.349271775546985E-002
 -0.802082797561609       0.107501368941888      -3.443636034780263E-002
 -0.643012480424933        1.07479845392922      -0.319528869801647     
 -0.215388023081952       0.117203551996211      -0.920241203415735     
 -9.403162600793857E-002  1.888654448874028E-002 -0.222458047232538     
 -0.624896834193857       0.163803845611096        1.77080248910175     
  0.141146657402569      -0.240805582042686       0.129018164494860     
  0.978257705576910      -0.583175392276264       8.302527492943457E-002
  0.103980653446079       2.795129858256294E-002  0.156378973458181     
 -0.958582838293283      -0.312211838528221      -3.525397361646447E-002
 -0.788112249620239      -0.994950875108130       0.601701556918285     
 -0.177805856791137      -0.330816051244362       -1.27101224011254     
   1.05652481566379       -1.95349842163706       0.183637497819313     
   1.38796529340293       0.918884883006527       4.992440425231771E-002
  2.709409654655758E-002 -5.175845118438619E-002 -0.585502177578135     
  0.908507787975904       0.748538261072092       -1.01268235683942     
  0.864431847672350        1.47389614114479       0.807477058929046     
 -0.770538969458137       0.162461765701425      -0.300351549083957     
 -3.865325963830823E-002 -0.898891142209255      -2.734119951300450E-003
  0.679509230099943      -0.210641802689624      -0.257052183499354     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -35.8500869648073       -66.0939129179565       -50.1874551813637     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.54612417363373        11.7556768559945        13.7378887003237     
**************************************************
     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
--------------------------------------------------
  6.881137206809040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06257779597676       5.739805806409323E-002 -9.588143892916597E-002
  3.122279060838823E-002   8.23881581181469      -0.176054127601904     
 -2.391144800992350E-002 -2.469259861345649E-002   8.01552077023310     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.109768090790994        4.08988020281108       6.846673934908233E-003
   4.11920612845151        4.09117421717815       0.170482355234040     
   7.89560257846703       6.992148777303225E-002   7.68999193859577     
  8.644840313059028E-002   3.66321502003053        4.05084444926977     
   4.07144094789834        7.92006961751181      -0.163834989409543     
   4.08854148730989        4.15958113720421        4.02381287154736     
  0.171466476604799        8.03615192372533        3.64942978838982     
   4.04997424674815        8.11008727172308        3.74784707415221     
   2.02144042594788        5.96156641103382        1.83777154011009     
   6.21080850105305        6.17981350591787        1.98597180114738     
   1.92637735370471        2.04698795056272        2.05396165905973     
   6.16998710571491        2.06663057395627        2.00915014184103     
   2.18420747136154        6.19886161432204        5.81467332109298     
   6.25368627929761        6.05339050625170        5.94194434885377     
   2.28466708028272        2.04617085967488        6.09115531749219     
   6.07815589427129        1.87859105418498        6.04892590928504     
   2.26971988609221        5.81070879222272      -4.471228555722432E-002
   1.85183748556649        4.16068066579931        2.53434675050034     
  0.144714528408069        6.29666023247989        1.54686405137826     
   5.99878548133932        6.76351822966825        7.69834356042914     
   6.59185191786425        4.07637422492573        1.60905268538669     
   4.38511294848015        5.86143342302914        2.00169144043377     
   2.43194899621328        2.10305693332109       0.225140620994587     
   2.57847221549685       3.538651133439519E-002   1.97480173046756     
  4.564242854190245E-002   1.71351631846096        1.87895597456460     
   5.94664242622613        1.51837599143626        7.80056586651335     
   5.95528537648979        8.15922152203466        2.15855785461452     
   4.14387951498390        2.59678268929680        2.26728401492990     
   1.91047898781496        6.44175261130432        3.72098562481665     
   2.60335431961318        3.96201730565131        5.88471864738810     
  0.247952280493733        5.85599173239465        6.11696812116995     
   6.35039891574124        5.57743436341062        4.08240903993555     
   5.43868377982837        4.57092547736592        6.41133199028292     
   3.86862808659922        6.50085462531384        5.47219350751759     
   1.66592067909551        1.73745606461757        3.99411070934653     
   1.86391871046677        8.11694933217752        6.44018360329143     
   7.98235708477783        2.21777544985418        6.21766796863299     
   6.43905537493217        2.22910264885461        4.05552510254508     
   6.61519840995612        8.12042232516107        5.35681542607589     
   4.19152037645747        1.56684888852298        5.72338676551929     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.593772212524     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.310052855191531       0.365792456034990      -0.407973862797888     
 -0.262857414430719      -0.809690285292248       8.893980730852567E-002
  0.422660880949426      -0.643201686844611       0.475382876842567     
 -0.471634033398354        1.05576987909072       0.893832548907461     
 -0.828284460565391        1.54689315673309       9.258623796040227E-002
   1.00937575608889      -1.496464776338551E-002  0.344856631802920     
 -0.958608161068372       0.570610139285381       0.493504097654045     
  0.429344922599898       0.691466172823941      -0.244668576919192     
  0.299834817878038        1.80379569831738       0.928055801629356     
   1.07159340010934      -0.542542487926772      -0.724029360644371     
   2.66860221364228       -1.14194305629868       0.113652494184732     
  -1.06859644619998      -0.255008962030659       5.312337539517563E-002
  -3.47104820608702      -0.746974296652848       0.995562659337503     
  0.665994412644035        2.75852789219460       -1.74630872294989     
 -0.498978588835013       -1.00643159129101       0.456988320510736     
  5.680076042831465E-002 -2.388334102969503E-002  -2.74400646798590     
  0.945540440038181      -0.793140232658045       0.783778916134293     
  0.117687395297927       -1.42229583851809       -1.35389586269450     
  -1.30110259096730       0.569164606622050       0.407330952940526     
  0.278590344933121      -0.657659750391604       0.200758033421116     
 -0.247231421316984       0.673103001694057      -0.428322268262518     
 -0.957974062668267      -0.208891919931268       5.386637865071156E-002
 -0.551251947676158        1.40366060024367      -0.377416918300993     
 -0.308833403466971      -0.136005109543845      -0.134571248604437     
 -0.246033799320085       1.061092315973138E-002 -0.344275495628093     
 -0.814057586182032       0.266827773224985        2.18473983121351     
  4.314180442518874E-002 -0.641836763102477       0.299266273317262     
  0.678541099753342      -0.337338741764052      -7.774885951448952E-002
  0.265865686871721       3.300332632254838E-002  0.359371768507111     
 -0.720438259982040      -0.105590358198991      -0.221672239105207     
 -0.385344161409401      -0.950213873378789       0.413742657261238     
 -0.128115843702476      -0.214549320100016      -0.620682840297317     
  0.300814064070971       -2.74200509310396       0.384174376047678     
   2.56355716362289       0.532980538804254       4.166175834408978E-002
  0.367866364584192      -5.149425139098485E-002 -7.781933006534941E-002
  0.772032039045501       0.461290062634495       -1.20483666134910     
  0.656809833825967        1.35002977828058       0.736459955849954     
 -0.595662842663203       0.361457286165716      -6.949619396187881E-002
  0.153602517035857       -1.08916960009911       0.114352370459901     
 -0.275157622113161       8.687135508240108E-002 -0.126334376865603     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -36.5931721115137       -66.1851317943907       -54.1662332593918     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.35222511722963        10.2056378317498        13.5006571733257     
**************************************************
     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
--------------------------------------------------
  6.881137206809040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.06045386469263       6.093029212602021E-002 -8.583667589458668E-002
  3.126872180615956E-002   8.25075005362366      -0.176545980311649     
 -2.391794834135565E-002 -2.469931130081100E-002   8.01769979099114     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.133140443880462        4.08841333234091      -6.094148089483379E-003
   4.13170045896183        4.08953551459712       0.198566424330303     
   7.88676805785983       5.581556381855798E-002   7.70768948053195     
  9.171168958848905E-002   3.67054832945896        4.05192938063789     
   4.08175010001860        7.92278414074693      -0.164172866039373     
   4.09732165759483        4.15638000214457        4.01569013738650     
  0.174937687942191        8.05424201548721        3.65136626204232     
   4.03167102283594        8.11670406213117        3.76437235771613     
   2.00623413801896        5.98206067383903        1.84798106381068     
   6.22455899092135        6.16543409975717        1.98313072437451     
   1.94994413201170        2.01589476346203        2.08100623442184     
   6.14955438046935        2.05406030211706        2.03196069768526     
   2.20241680225948        6.17816101140885        5.81654029680436     
   6.26393411231064        6.04520492844654        5.95121141474528     
   2.28622361339701        2.05122332968816        6.10934062798257     
   6.06064784512835        1.90281921511753        6.06306533683628     
   2.25441828396349        5.79909596061173      -6.818376847965454E-002
   1.79405126430347        4.23208497649886        2.48025150867756     
  0.121584947528326        6.31245108726585        1.53276098828697     
   5.94594918042159        6.72414510721678        7.70309607259380     
   6.58851816288193        4.10634032266006        1.68480003154268     
   4.36863257704256        5.92013575405994        1.97521491194123     
   2.45736478088692        2.10319032550817       0.221857544861596     
   2.60960484686139       7.225200512159895E-002   1.86446197502201     
  4.953160920143287E-002   1.72390291678819        1.87736766943900     
   5.97015218469035        1.50774796205195        7.82840121417010     
   5.97103915850920        8.21641407708584        2.11351008477981     
   4.17544516605967        2.57532987069627        2.31635593066234     
   1.87854262349009        6.49278134421461        3.68830929252044     
   2.59645615658632        3.98658223536320        5.89096337917687     
  0.194773962259822        5.82257683898393        6.16167076990454     
   6.30448585667406        5.59601105177485        4.03791749634953     
   5.46442311445862        4.57340989443209        6.41635097058207     
   3.85738457091315        6.57106499392233        5.42431349715217     
   1.64945174382764        1.75028678383570        3.94784745397782     
   1.86747585602265        8.14426924205353        6.42510337143761     
   7.99639575745045        2.28539022724433        6.25205555448569     
   6.42901313824138        2.23359829321226        4.06031306844553     
   6.60180008421822        8.13589554391520        5.36139310472338     
   4.26109789779591        1.53560352677791        5.70314241824318     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.508395158948     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.300230417186753       0.232416668805812      -7.144458125564042E-002
 -0.364040461970110      -0.619501097725310       1.703131416613930E-003
  0.448874767660919      -0.525006208593124       0.456139469509997     
 -0.751682042766887       0.935110544381452       0.727407822579489     
 -0.952119959521314        1.71691079796095       2.053401438751484E-002
   1.09712274649077       0.124305176665742       0.438563751987169     
  -1.48606926446636       0.741996095091942       0.404882919503254     
  0.812660014027652       0.916347177628619      -0.813229784564799     
  0.350339157366532        2.00063760816954       0.131662342415460     
  0.744162756975976      -0.195530232210184      -0.691538188461853     
   2.23079831269389      -0.921617944375602       -1.03181404598964     
 -0.548000136595757      -0.230360766611020       1.833091975905838E-002
  -3.67975600002964      -0.621158987247724        1.32647988890255     
  0.629437187947288        3.00809713630952       -2.04752812619633     
 -0.406051465820491       -1.12002852123030       0.536500318337931     
  0.836882787076969      -0.111972468264156       -2.42621762075376     
  0.941890727365496      -0.758899222822032        1.16411273615505     
  0.435393093313190       -1.99306297762671      -0.974838466224544     
  -1.18190734951350       0.674683426241630       0.372387254761494     
  0.779601228847944      -0.640965614710521       0.105237953822500     
 -0.268024704906545       0.436968525476020      -0.742955734122998     
 -0.814034053928417      -0.478304466786361       0.141322253190264     
 -0.428843638227769        1.66660745332907      -0.287555167672978     
 -0.529982968551662      -0.397957683988902       0.705001809115882     
 -0.277322114216611       8.504521757115902E-003 -0.341812402241072     
 -0.919804934209844       0.434700300564445        1.80842373647895     
 -1.367784363531387E-002 -0.935468335027570       0.491658605586940     
  0.319280121891253      -0.155631247818639      -0.239749981917763     
  0.397646942919543      -5.385837484424082E-002  0.459514979048048     
 -0.479150196787980       8.105094673711324E-002 -0.481113587740023     
 -0.232871589263578      -0.819119098842859       0.142297762005897     
  6.163670683258707E-002 -0.122741393021317       6.934278092551270E-002
 -3.238026040319481E-002  -2.94188385106433       0.312333560359029     
   2.65379044234119      -4.822416854565788E-002  0.277811688932566     
  0.612712904851501      -0.128969064199018       0.540982154504756     
  0.504452626517858       0.159529633372822       -1.25530286142100     
  0.350783686033054        1.08721099078456       0.510674737681155     
 -0.361878920533407       0.515040077008954       9.251088780329993E-002
  0.414962280734932       -1.21394859466734       0.211778279391722     
  -1.21702559798905       0.289398831238456      -3.852243315938362E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.5555827786240       -63.9625712174410       -55.2543753794448     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.70378692938109        9.25327867315121        12.7239637337242     
**************************************************
     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
--------------------------------------------------
  6.881137206809040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.05771913347183       6.304214520974946E-002 -7.585107674558265E-002
  3.130899468803308E-002   8.26033590257690      -0.178078430273456     
 -2.391217701448317E-002 -2.469335143347452E-002   8.01576514485715     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
  0.155443574503146        4.08604680601404      -1.799069557271067E-002
   4.14272090732086        4.08643862579650       0.226794709884502     
   7.87884301918089       3.996065140430646E-002   7.72156547191304     
  9.597399686980755E-002   3.67953664272984        4.05133049077438     
   4.09074844882347        7.92513612690442      -0.164249016803404     
   4.10785367910287        4.15157416833563        4.00567362157738     
  0.176098789243379        8.07195631303168        3.65028041823793     
   4.01455801914762        8.12263180881935        3.77546129273773     
   1.99270654560193        6.01146898063984        1.85371629222823     
   6.24374092630201        6.14806007454496        1.97639418733897     
   1.98371967877472        1.98107409126539        2.10076280257067     
   6.12809470863807        2.04040971095268        2.05341083505364     
   2.20550233853920        6.15004336553289        5.82028827920152     
   6.27230324129484        6.04563159142770        5.94701948719956     
   2.28455957907482        2.05046844171040        6.12499225222640     
   6.04854337953371        1.92529953923827        6.06428212287213     
   2.25873573417800        5.77528511821330      -7.329734903781325E-002
   1.74073085609706        4.27534393585735        2.41329841310167     
  8.202925683828056E-002   6.33881544836975        1.51900825485886     
   5.90546969215052        6.67538091061228        7.70279168669666     
   6.58114671208451        4.12928367606902        1.74732179448118     
   4.33706775769066        5.97503691460929        1.95093180782768     
   2.47726073625880        2.12805352569867       0.211021675928858     
   2.63751786363074       0.101737726128979        1.76613343083794     
  5.045836042228072E-002   1.73156863967081        1.87287068453699     
   5.98558087847029        1.49427355480389        7.87588423415556     
   5.99114222928748        8.27035742819857        2.07101480975875     
   4.20925070279764        2.55048227655334        2.36084972730936     
   1.85014454417535        6.54485396935251        3.66718834139727     
   2.58293481509529        4.01701172978879        5.88646226300709     
  0.145226183907644        5.77094332354931        6.20609747926104     
   6.25280268026421        5.60953182325802        3.99889729315498     
   5.48458290035875        4.53823355626700        6.42002585443299     
   3.88098649909902        6.63524475436049        5.37359719896185     
   1.63924928031083        1.76154435249915        3.91043628468808     
   1.87558301986988        8.17558792985507        6.39327329468398     
   8.00848710829277        2.35871533131247        6.28412543690096     
   6.41242509624246        2.24481862323090        4.07282338802300     
   6.59594985470768        8.13388488015257        5.36584763454269     
   4.31677800000028        1.50866990928178        5.68283829097391     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.529674473517     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.331443745989007       7.428714758953661E-002  0.291324782919638     
 -0.422732230896263      -0.386494015135422      -0.135753592561791     
  0.430389678225562      -0.354580759720722       0.509895920335829     
 -0.845296550554086       0.836500560847916       0.514689204561509     
 -0.848134622453888        1.73571746697036      -0.229154660571824     
   1.16235381081775       0.329515164192080       0.602142881372921     
  -1.87742455633942       0.926997394243330       0.303483670355383     
   1.06860598106992        1.09562541083104       -1.27960696229847     
  0.454949386943081        1.91637011473898      -0.422823905768486     
  0.135774304148897       8.266512492680211E-002 -0.694656146518997     
   1.67098852551261      -0.520132471128090       -2.14804857475090     
  5.400091109028424E-002 -0.258605278839245      -0.106655223501234     
  -2.66588016418209      -0.278539630560248        1.29417390883892     
 -7.237566416192641E-002   2.41924298782938       -1.89315168035813     
 -0.335916778706256       -1.06492370083648       0.561333259959419     
   1.47112466863284      -0.133513789773336       -1.57436087495298     
  0.784254057759840      -0.549573571724016        1.23337482553887     
  0.569201590053263       -2.23873483664393      -0.531807991137452     
 -0.888359010962253       0.713110097209616       0.338470432152204     
   1.11203872423430      -0.587866963922801       4.456769538557810E-002
 -0.331118508421656       0.149389111996838      -0.892626836284425     
 -0.379716688478890      -0.681852347428474       0.229834164787046     
 -0.311945658457799        1.74827887272668      -0.157939201426535     
 -0.864116845329244      -0.583247736117288        1.42166874131150     
 -0.211461190268607      -1.096268440180263E-002 -0.272858402157162     
 -0.951745136162487       0.659700019609285       0.965988000804856     
 -9.006342202042104E-002  -1.06427544804269       0.676519221065436     
 -6.145533665136571E-002 -6.164418055461363E-002 -0.390659835070583     
  0.490796863076944      -0.240186819311795       0.495571785882770     
 -0.343475821083454       5.641210940913587E-002 -0.704618564506665     
 -6.338120428905168E-002 -0.543428161279210      -0.195615280461282     
  0.363373105741509      -5.024164342227063E-002  0.573678837710268     
  0.128504536226967       -2.36497236042839      -1.881120464130886E-002
   1.74852452023769      -0.899393823676861       0.886728981712331     
  0.740727099222280      -0.228637413153387        1.18250739713665     
  0.195553075276141      -6.807624332230927E-002  -1.15904138401714     
  0.109937436721197       0.703574219834835       0.205399634530348     
 -0.134436050895899       0.575950578856995       0.103944309387604     
  0.646827399628553       -1.26650273784738       0.325107306777118     
  -1.98594142978394       0.417815284277010       6.079918321757753E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -44.8487969076262       -62.9504962790540       -53.7157286602561     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -9.49498647480173        10.5176139344490        12.1351221777841     
**************************************************
     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
--------------------------------------------------
  6.881137206809040E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17769970772131       4.581223426939578E-002  0.295009651743176     
  2.987383331072849E-002   7.84606367968208      -0.214592272560399     
 -2.345008747382264E-002 -2.421616613081868E-002   7.86086493506321     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95844201792487        4.27311392001904        7.42143693792940     
   2.94753216702617        4.33029556451980        7.75751972047787     
   7.32810025730570       0.242700572451416        7.82426923126564     
   7.42716231881307        4.10441788088834        3.76527731455859     
   3.25698379156721       0.325690560524079        7.69280526523146     
   3.23599504352502        4.03419087460869        3.40347014993283     
   7.08888272930440       0.359427326629019        3.79507237358082     
   3.29217070541764        7.80306867489953        3.51318361975657     
   1.06061819629299        6.14061789211743        1.49765833075481     
   5.32784088542197        6.17794417441240        1.62745986956798     
   1.07832072621776        2.16705346320847        1.81375688410297     
   5.15205567594130        2.25387664137937        1.79389706307028     
   1.16615761373056        5.96556331181438        5.42466485425992     
   5.12513191389091        5.96234228950997        5.58919544866422     
   1.12549910304174        2.00718031950637        5.70020738014314     
   5.01428691065033        2.17523134750008        5.71137807420698     
  0.735524480150736        5.57434876175835        7.46229319641125     
   1.18441343735524        4.05730496102167        2.19868111459904     
   7.22720322901400        5.83816025529014        2.21682165681895     
   5.52199951586471        6.24293793843633        7.42886268218870     
   4.82663862918594        4.21531051692271        1.50337242128727     
   3.51763842128981        6.10496098395055        1.62991894316791     
   1.47010470381234        2.67199559271205       2.927670112991360E-002
  0.928861049629071       0.167403809370266        1.40937873190473     
   7.23498907504574        2.24900865632431        1.75108425802054     
   4.76584220932584        2.27992188335649        7.60023298599981     
   5.48665271299989       8.117415739267911E-002   2.04330102190700     
   3.15116172314031        1.60310514010178        2.10642485748449     
   1.31177468678847        6.61635709715864        3.44505796288544     
  0.995283485542710        4.05959938393767        5.10135131020924     
   7.43132389113812        6.15708941418282        5.50429327849458     
   5.04266192791658        5.95047204606222        3.60712552119635     
   4.94458013948508        4.18327943721353        5.88580591355537     
   2.94632081240098        5.89530549320741        5.75839768444144     
  0.720114721378128        1.89449764465115        3.61907734573564     
   1.23823532637224        7.82210875677798        5.82248549951524     
   7.29839759054855        2.42163678635088        5.93562730263109     
   5.44652500226292        2.31761224698298        3.71282493546968     
   5.00621325166568       0.334824655085782        5.50345434520452     
   3.13342614203188        2.04557126182414        5.41489385909093     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.270054628912     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.861454612632349      -0.927953125914374       0.662387815933306     
  0.722735184944979      -0.660585668932320       -1.78754292702483     
  0.477474332265836      -0.135697490784548      -0.345262687404085     
 -0.858428721076142      -0.198247745214920       0.798869677663752     
 -0.788317475675208       0.499331066256478      -0.309227589556726     
  3.491559852709151E-002  0.165687373366150        2.07678182217745     
  0.852609518018828      -0.680266546396393       0.695810643577751     
 -0.419232960274161       0.692224033798184       0.730512692135705     
 -0.704812786341735      -0.644779267234756        1.17757524137380     
  0.942529520017950       -3.22723782951928        1.20391103158415     
  4.408631704873001E-002  -1.07963514632683      -0.755954298716092     
  0.674935723562609      -0.526065131470753      -0.539562310328942     
  -1.82261746614788       1.420670236004242E-002 -0.408482695302702     
  0.201962733511140        2.20800196013559       -1.70433910777246     
  0.371095036552735        1.24788414362367      -0.884996089235375     
  0.373991780761220        1.39827035029534      -0.843487963948849     
  0.382034455654988       0.579400328774801       0.206643242516888     
   1.62914731992837        1.00765052125640      -0.773095048527123     
 -0.835673712928722       0.850024150004051       -1.52655442080256     
 -8.192923118328148E-002   1.00986273454915        1.50537481235173     
   1.02947555001198      -0.553042118257923       4.360282000968039E-003
  -2.97103981343117        1.64213596701571       -1.18282558115099     
 -3.422079664505818E-002  -1.38465318604826      -0.961805995884643     
 -0.357358923078972       0.501106457822918       -1.13709383711023     
 -3.124781300558501E-002  1.107990530841486E-002 -0.843530289390637     
  0.133423094523663       -1.58509102988508        1.09998774671896     
  0.188731356908405        1.75517253334533      -0.873789649667823     
  4.472446406617148E-002   1.34965488947975      -0.818286378549092     
  0.132943954672229      -0.957487552210617       0.313577748235025     
  0.936618871135432       0.562950789274500       0.415536341923726     
  -1.02499064924796      -0.121231740234201      -2.360277770289133E-002
 -0.447874354301868      -0.358179116608887        1.36566852771764     
  0.523175520417997       -1.83985892920630      -0.229236873319471     
   1.74357021767353       0.290454186032615       0.336569938548994     
 -0.149239899738318      -0.700991238406124      -0.535893634180759     
 -0.213558431125652        2.06621274398619        1.30867578479202     
  -1.16550145413792       -1.34216866440983        1.18170486263128     
 -0.261171682192297       0.552972171247389       0.803725418032901     
  0.823545968585817       -1.61541879825775       0.767401029156361     
 -0.966525629126801       0.129750235041892      -0.200365388963679     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -13.6826409722248        12.2295472614650      -0.560463661870090     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.6564219233193        18.8237314851873       -11.4280295440864     
**************************************************
     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
--------------------------------------------------
  6.826585057916072E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.17610192264972       4.236548574959755E-002  0.291815956590292     
  2.976213672357668E-002   7.83125621168282      -0.195572377466415     
 -2.346474484592243E-002 -2.423130233694872E-002   7.86577833346801     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.95681922488016        4.27096006321235        7.43580152390915     
   2.94620434488959        4.31991441434092        7.75043591969003     
   7.33263053887455       0.232434611551181        7.84330726312802     
   7.40579857637160        4.08724772705905        3.78224601954801     
   3.26043034018973       0.335777958247804        7.71013197549462     
   3.23458150475588        4.02376229343622        3.42038612099807     
   7.08322745206964       0.334324354786083        3.80408601939065     
   3.28261029104363        7.79898799670860        3.53051846370735     
   1.05787947027161        6.12135242365867        1.53111728561217     
   5.34399728218478        6.15183320839950        1.61716401511952     
   1.07315931958251        2.13360362754333        1.82128455467654     
   5.13858123196761        2.25396236659116        1.78665572309863     
   1.14129082749342        5.95073624042905        5.43130395637151     
   5.10771097544627        5.93776660180716        5.63245166671777     
   1.13192084894098        2.01949703276234        5.72449123590835     
   5.04156014938291        2.16917191517745        5.69688144236414     
  0.736252788950764        5.51807649091333        7.49515083596711     
   1.22695118166325        4.00569997672855        2.20618383272061     
   7.21706982900911        5.75793651862142        2.17647878703506     
   5.50106382559255        6.23344160087348        7.41328050013067     
   4.82904592102544        4.19685617846048        1.50461368004948     
   3.52319759643292        6.12861931556760        1.68537678032082     
   1.47768986057944        2.61868909131520       1.962271797461381E-002
  0.978802083722182       0.158099382494184        1.42148484597284     
   7.20006071946084        2.21844237195995        1.73611454743641     
   4.77916050120542        2.23706794818152        7.65683049252796     
   5.50035465533504        7.85052300554322        1.82375032203548     
   3.15462187629505        1.62682875244796        2.08597608293941     
   1.22821380520595        6.57792492778060        3.46030988805283     
  0.964435169527467        4.07373590359792        5.09661215045718     
   7.43571677333186        6.16773959334709        5.51418089172388     
   5.00866051601568        5.93732364536058        3.59391110498071     
   4.93411636287161        4.18160801558665        5.91244808348002     
   2.99770412387618        5.89729767638945        5.74216499023481     
  0.648269566387092        1.87980113684594        3.62673215329449     
   1.23557185844518        7.80481803508106        5.84592586774922     
   7.30326511174882        2.38264690237070        5.92668415281112     
   5.37207024583978        2.31974321920774        3.74765951179456     
   5.01777143183690       0.326453448982400        5.48651850966378     
   3.11535142945805        2.10677387430828        5.45603842522870     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.398709630106     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.822495408599316       -1.17947271542732       0.713792468364768     
  0.667120515386165      -0.771286804510476       -1.50982946318758     
  0.448633908128979       6.524002548695414E-002 -0.494721610135429     
 -0.613663747438100      -0.225194277153438       0.509617510159055     
 -0.786249046187630       0.468509363912159      -0.345917199346038     
  0.202131260978586       0.270715401314581        2.04141127759730     
  0.628351510262367      -0.728929536346194       0.771835740974563     
 -0.451659558714297       0.397104646244255       0.733605638973070     
 -0.602425954741990      -0.949975987439178        1.00772502295273     
  0.227852508102226       -4.25521523142452        1.37086924954285     
  8.605889844988100E-002 -0.780975049821226      -0.799672437302871     
  0.725696188462142      -0.648795490622596      -0.259537853486516     
 -0.775637217558441       0.274888142355222      -0.277558537460699     
 -8.627202187178912E-003   2.62077402120190       -2.76451626336957     
  0.255054317445648        1.09934708345593      -0.945066344513645     
  4.741323357905559E-002   1.28104557853819      -8.192901107551756E-002
  0.513629049452391       0.784248887838515       0.178882767328430     
   1.12554898370198        1.16046907078833      -0.681430982318566     
 -0.739063560206172       0.941783766935393       -1.48189929227574     
  0.117296545274748        1.00384698556587        2.19603861919290     
  0.824461927475981      -0.255728482517670      -0.138800067713102     
  -3.02942900487257        1.30341913218474       -1.57343662165346     
 -6.126784109266538E-002  -1.20761364247592      -0.845592863846233     
 -0.554518900938299       0.486899339013098       -1.18757048274367     
  2.970254731260269E-002 -2.645308960657446E-002 -0.725742525248949     
  0.232654079299937       -1.45772707214136       0.315386219559215     
  0.559959577225136        3.17950527080198      -0.585917726198701     
  7.311500576554193E-002   1.09670740105315      -0.466488027244043     
  0.538838214566436      -0.610256082472105       0.266031481383021     
  0.956073260490782       0.256428698275495       0.519681159265134     
  -1.33960538158970      -0.224448342036191       9.655416563884621E-002
 -2.062811949155868E-002 -0.407886793968560        1.78758550578635     
  0.765702127163001       -2.20647506089325      -9.824058855435640E-002
  0.549742350584807       0.253321754739852       0.260971462604092     
  0.168154178222210      -0.644391350858611      -0.654229416326865     
 -0.162115661309534        2.01367941552730        1.27462872891436     
  -1.11116993447413       -1.13889045303220        1.36318258745824     
  7.274847391250980E-002  0.499825933991025       7.437985354210563E-002
  0.654273238297735       -1.60939213976101       0.679843256706959     
  -1.04578415347951      -9.726386546834327E-002 -0.249434453908203     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -18.4326343936270        23.0395417352555       -2.98446396848272     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.15324645979279        18.1048815548916       -8.37413793109781     
**************************************************
     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
--------------------------------------------------
  6.826585057916072E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.01092796749660       0.235017633112044       0.172955760009730     
  2.970186863562910E-002   8.11706110164405       0.183083825447023     
 -2.425332991905770E-002 -2.504564928343192E-002   8.13012535349752     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87997518284642        4.18613886045302       0.854468193187414     
   2.93969931455859        4.22498387118406       0.403961461225789     
   6.37986985697660       0.187382928875042       0.620892575790147     
   6.83569491483467        3.97130863033656        4.59627714615974     
   2.71112093191101       0.126528390777885       0.610098243632927     
   2.73451327084863        4.36996019637871        4.61437354338818     
   6.48089852334124        8.26081382608427        4.73330471951150     
   2.60789353021385       0.144412608756218        4.88551355176188     
  0.654069339726350        6.15603720782125        2.63621570089217     
   4.63852996223617        6.01094147085203        2.59951525794518     
  0.833199732172100        1.84930824640345        2.76176658512337     
   4.68214333393713        2.14701462475924        2.46437748253096     
  0.647929474307537        6.04861434937919        6.84277631875135     
   4.74381904796222        6.18533308139628        6.73053457145112     
  0.880776328630099        2.13412164421929        6.78935681942962     
   4.86087605749048        2.12586424254690        6.74292264959106     
  0.872675756873297        5.67633544855008       0.690594027364282     
  0.815606706142438        3.97016959876592        3.41094962035566     
   6.84579870001844        5.88934952294417        2.48798164452752     
   4.37101313508749        6.05358513673083       0.772872633965338     
   4.20038684201599        3.99314667407821        2.50235600478558     
   2.64086485237051        6.37871550902562        2.97098427769244     
   1.09529094224147        2.36704065485015       0.764362433587130     
  0.733704566830177        8.01284802014020        2.70264653776056     
   6.63319939004372        2.42826493775976        2.72969964392550     
   4.32337917900096        1.80265614984965       0.492704869044366     
   5.09823822518377       0.167064569488687        2.53386370126081     
   2.93022999287842        1.71985414261372        2.96818736998755     
  0.302246353174200        6.41134447950114        5.03110149714176     
  0.255965922732864        3.96463327540657        6.82940542248154     
   6.81151597118194        7.00779856557949        7.28970077529769     
   4.80621528132919        6.07978956565500        4.65500942560957     
   4.97926859929971        3.99970508691582        6.83994104989630     
   2.56770554231071        5.99222832579883        6.56446107442422     
  0.460361696356653        1.50743271605983        4.67745723185993     
   1.48671533795648       0.353435211323408        6.84232466337022     
   6.92635947708524        1.90999865481904        7.57815406253282     
   5.37435898686385        1.99906851466653        4.90037150729594     
   4.41123583054499       0.406283775933934        6.38914876415975     
   2.84570511217515        2.60619392867202        6.44439070507487     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.840895748501     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.15331873720033      -0.658614547688059       -1.30781695538325     
  -1.40821782176633       -1.10979137329223      -0.531458028734036     
   1.27828686077585      -4.855934458100003E-002   1.34712640063286     
 -0.534830458151359       0.445109915077646        1.32193117154876     
 -0.729455758203312      -0.202520429616825       0.918024216602891     
  0.291596593541482      -0.127596458064174       0.288131785331422     
   1.50645638823578       -1.39830182842198       0.191473654145041     
 -0.529722271471578      -0.504030715782497       -1.29450861623780     
   1.27748790028671       -1.18006999060239       0.408633566797069     
  0.112263421371215        1.08126790508713        2.27953496297991     
 -1.456515974417715E-002  0.760050977185482      -0.257078910398991     
  0.116582246115617       -1.06553553534899        1.50265969333232     
 -0.982259887634866       0.666915930845025      -0.121596056468504     
  0.351307480023617      -0.177738424525740      -4.755309067122330E-002
 -0.837333743406303      -7.820947347246407E-002  0.460521378357287     
 -0.766724690833193       0.863424774340005      -0.187533930714199     
  0.625900826792303       0.203660248493035      -0.226810638600412     
  0.504284654406016      -4.873565770341252E-002 -0.896282251457130     
  -1.02858824314707       0.117156935022243       0.612547449958054     
  0.618691465986103        1.14759002500377       -1.21284414053021     
  0.670701066992685       0.193129576024985       0.214918206105023     
 -0.342541541685208      -0.544184831126943       5.463397160480873E-002
  0.371266909730698      -0.142471478729288        1.25250730481816     
 -0.930768674505854        1.35655794399722       -1.07654519368808     
  0.385387078560898       0.643833527486819       -1.32568729159446     
  0.606727694329050       0.989191502139568      -3.581225454644704E-002
 -0.663915713455331      -6.585624224523511E-002  0.462004700136304     
  -1.19663188940365      -0.166869709862922       0.191450691491755     
  0.608495650041187      -0.505266248484869      -0.609852576312435     
  0.230474461588893      -0.108744919735566       -1.18150096078012     
 -0.225772966787025       -2.19886487273440       -1.41566851861211     
  0.293544307441953      -0.357413901379359      -0.227949901031941     
  0.680823689379622       0.978729900940941       0.663024959182875     
  0.779889640533612      -0.662625357863061      -3.752572834754032E-002
 -1.900570162934440E-002  0.675280887308159      -0.556972023896718     
 -0.674118297202356      -0.525483630516111       0.987984137206722     
 -0.950000317829783        1.28001226166713       -1.37738477119894     
 -0.579968248930037        2.59208403587530       0.407204840759470     
  0.132930386470251       -2.69634547790646       0.938343172386961     
 -0.179161346936512       0.590647840302561      -0.574606064442174     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -40.8372947120039       -17.7175289137210       -32.2185614638568     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.52537537448856       -6.33459471178481       -20.8057586355300     
**************************************************
     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
--------------------------------------------------
  6.826585057916072E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00854776271835       0.249530086044001       0.191416328656539     
  2.973427608264592E-002   8.11678723443193       0.171834932306346     
 -2.425317861907396E-002 -2.504549304070347E-002   8.13007463518861     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87661600114224        4.20469548496209       0.864596077863286     
   2.93992136989820        4.22842436407384       0.400121237986939     
   6.37535576505251       0.211123932506100       0.645377614300401     
   6.84093629128513        3.99101628273891        4.61081445916475     
   2.70437853531644       0.137824794471435       0.617526462607141     
   2.73816226533116        4.38786956726869        4.59829193077725     
   6.47855834295088        8.27214210445858        4.74750175204902     
   2.61771509650304       0.149264025194414        4.91352413235237     
  0.665795498737156        6.17250448142981        2.58652639667463     
   4.60702200694067        6.05988032738728        2.65337607140053     
  0.814255467468121        1.83582315384920        2.75008759642988     
   4.68001345670271        2.16053685344208        2.51739703301266     
  0.638976526450140        6.06471880287328        6.84619861255334     
   4.71299638130861        6.16309540404550        6.73143224605282     
  0.860075530916083        2.13455950703933        6.78899127845158     
   4.85843591907148        2.14769581993832        6.78064494424636     
  0.852544375390976        5.68784380982265       0.690661890746029     
  0.823148542789338        3.97134209855556        3.46930869971011     
   6.78645149315625        5.91200963548562        2.46652597220853     
   4.37480614833261        6.07806246068745       0.830050921986348     
   4.22091695135268        3.99059442984686        2.52501779196086     
   2.63727590684595        6.32770686470727        2.96125548961317     
   1.09530168251110        2.38078711675516       0.709866375772539     
  0.743960643856173        8.00960092168595        2.63363486029077     
   6.65358834543510        2.42977608187497        2.70566134047843     
   4.24918734309148        1.81357456600197       0.521109839071274     
   5.10218437971123       0.165617656982566        2.56531530463196     
   2.93952831232201        1.76296325840231        2.96297783912087     
  0.307936832908065        6.40366930863735        5.00369512638322     
  0.273996937745179        3.97406286369527        6.82905226044586     
   6.88096314658336        7.01537336610051        7.31249303547825     
   4.81830518023137        6.13438971993080        4.60299076635235     
   4.98675795170928        3.97786202309399        6.90461590343418     
   2.57550659362920        5.90282705928018        6.58485346438889     
  0.446437024803961        1.57791331225912        4.72279938950048     
   1.48694427854411       0.361086996103511        6.83139508660218     
   6.96141245512128        1.87506164077153        7.64367177751022     
   5.33547227901962        2.06246829410498        4.86405412206921     
   4.38152485318318       0.430485534636918        6.38880805737841     
   2.80571203986841        2.62035740983269        6.46118906861697     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.701805970006     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.870586749321249      -0.571900488713975       -1.11979886502704     
  -1.24337932634785       -1.16088333518546      -0.291372312056734     
  0.862099794422441      -0.656298802038161        1.63911665584419     
 -0.596613414307208       0.397781452610308        1.12884839494736     
 -0.625294243217347      -0.211830607174432       0.899771081279151     
  0.193117340775836      -0.559098040537848       0.364907128218402     
   1.17046279837994      -0.950703784546868       0.276917348374741     
 -0.491339265653465      -0.188446722357917       -1.56396784546862     
  0.633443548719205       -1.59029115758337       0.698980218412024     
  0.560196151100342       0.860606695543368        1.48336818601223     
  7.816761959004583E-002   1.03586185196152      -0.140520362204176     
  0.343626269417116       -1.09716011360998        1.24674171095271     
 -0.616379730959682       0.404779862381939      -0.427639313080323     
  0.455710348637198      -8.104360734555488E-002  4.380212004976534E-002
 -0.577843804846907       5.387572286735628E-002  0.734238294479433     
 -0.844837111084686       0.202927551877238      -0.783318760413243     
  0.724453071448245       0.176598366578839      -0.194287194175259     
  0.352588919695640       9.940620891212820E-003  -1.37376990900231     
 -0.378670205701553       0.158296462201898       0.772748246201869     
  0.402331127486395        1.06621422231533       -1.59815777064056     
  0.663051065051287       0.327008993096948       0.119565253159581     
 -0.399207645908503      -0.224476080989005       9.172186965814889E-002
  0.535338455292056      -9.668295078955415E-002  0.611541040816115     
 -0.865795661428638        1.51901100047978      -0.817051936597481     
  0.361462043434386       0.620464288869810       -1.16416175837782     
   1.07816371866189       0.996531813092572       0.208768780186419     
 -0.712559003850184       0.189036018372580       0.564182276724877     
  -1.54857344181983      -0.511298500340905       0.383639925330363     
  0.606602902252573      -0.295481914539810      -0.471840071278044     
 -3.810778722050840E-002 -0.272058663660593       -1.15183117739965     
 -0.668970353859809       -1.93907947445667       -1.36575302277775     
  0.171506970496194      -0.414251276774613       0.603640528878741     
  0.747488523827295        1.71103926167243       0.618921915821227     
  0.677196191665440      -0.152405114209353      -6.063443313942105E-002
 -6.658838756615047E-002  0.294483136489116      -1.376743267097074E-002
 -0.664403714474567      -0.748006068166123        1.05819873806996     
 -0.143391741460585        1.93081399627153       -1.83087082605146     
 -0.399258732748968        1.92718399897971       0.492514864995290     
  0.448870052548669       -2.84390974825449       0.893747656211293     
  -1.04982600382962       0.663085007221451      -0.592760753413311     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.4699810065865       -10.5656240354170       -32.3036986800324     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.39060375857802       -10.3750123964681       -24.3902681658155     
**************************************************
     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
--------------------------------------------------
  6.826585057916072E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.00725555767733       0.265642382204094       0.210874690000596     
  2.975739138462666E-002   8.11503069240271       0.161853805688641     
 -2.425430684590987E-002 -2.504665812499382E-002   8.13045283585812     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.87691551810916        4.22171136377203       0.875500695748974     
   2.93657827772027        4.22967880189387       0.396685841382988     
   6.37201124035024       0.238135783583587       0.674612200826810     
   6.84608272758012        4.01261456490035        4.62863609854561     
   2.69618195366942       0.149193183524707       0.626039637088724     
   2.74420615441702        4.40510085237057        4.58488077205463     
   6.47920124179604        8.28241066780356        4.76567613394183     
   2.62605647119474       0.154242350357013        4.94090792653605     
  0.680485265652697        6.18504875371261        2.54269568410211     
   4.57913249559104        6.11072145246369        2.71750912478286     
  0.793461699931909        1.82456875529857        2.73772423939840     
   4.68012662784818        2.16880391388744        2.57773392755199     
  0.626588503591422        6.08037007646819        6.85071441877758     
   4.68609082171104        6.14567732803556        6.73612786874891     
  0.835662599407696        2.13486065026199        6.78917115181233     
   4.85118742781434        2.16943923678257        6.81488472483808     
  0.843701793665436        5.70302202167632       0.679693489006669     
  0.836295097884230        3.97187257014832        3.50744734480921     
   6.71970033761205        5.93433198869007        2.45884782200114     
   4.38728081979786        6.11798465681520       0.865135863055448     
   4.25248366599522        3.99436176018141        2.55182704381112     
   2.63398965021588        6.27118135910534        2.95472118226010     
   1.10423080977715        2.39081715410712       0.665598049279392     
  0.740134703379493        8.01885313714890        2.55622987127210     
   6.68032029321540        2.44007795208783        2.66719715700341     
   4.18804967057955        1.84409476048790       0.550902493305196     
   5.09266205136443       0.164711576614081        2.60462002225693     
   2.92896234064686        1.79584114614065        2.96676861354890     
  0.321668088637150        6.38510525000167        4.96870149791995     
  0.287098068408348        3.97502744615130        6.81293338181745     
   6.93960475934001        6.98721960618085        7.31497539911434     
   4.83594063799036        6.18524245085429        4.55610864131593     
   5.00314439793994        3.97900151386600        6.98341716423998     
   2.58634722608848        5.81387578555136        6.60712378946099     
  0.435336825260796        1.65313475342192        4.77053163990425     
   1.48141710566217       0.370274589794892        6.83699326559442     
   7.00043605433590        1.87037379800508        7.68594820198166     
   5.29223326416487        2.15589508068898        4.83651266495098     
   4.35415655015222       0.407332853859122        6.40433061052516     
   2.74987640142230        2.64720874332677        6.47112407887596     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.932599904219     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.559296940529135      -0.367910306822919       -1.00283632659946     
  -1.00088193791300       -1.07026373085115      -9.576959337708156E-003
  0.588634107020486       -1.21898157571527        1.45363837787532     
 -0.497459686097875       0.535792009082915       0.989320312408664     
 -0.438206406854113      -0.241871897169875       0.850034209684489     
  4.995130400533693E-002 -0.977215989224895       0.475053917433409     
  0.903750237253230      -0.629740581235509       0.361766384162170     
 -0.539987688197770       7.452215578042867E-002  -1.67988650386852     
  0.131704012050301       -1.79370985776196        1.07950591348496     
  0.965680282384549       0.574337895948135      -0.312391367857648     
  0.290272822319941        1.30877695338570      -9.242049765826768E-002
  0.336629321149954      -0.815774747455271        1.00000371382700     
  0.297159522723253      -0.134869932427697      -0.816685082784893     
  0.487884253589275       2.542154370143531E-003  0.240318968743190     
 -0.191607087110537       0.348033395413584       0.930219039138878     
 -0.955734520487092      -0.427044956152197       -1.15191280673004     
  0.705333984206526       0.132558117111885      -0.156731938359850     
  0.118524283252277       2.067479381427553E-002  -1.77085478238192     
  0.254499738689170       0.213103801748628       0.819234274894234     
  0.151644846026727       0.965724085464039       -1.58988117822855     
  0.626788367751500       0.269624888717358       2.679046819721730E-002
 -0.558098432629480       0.169793700773898       0.115567521567183     
  0.556854801619423      -2.385498929377561E-002 -0.110406933521462     
 -0.814062810495472        1.34929319931964      -0.593332247797177     
  0.273377604511185       0.425526248569949      -0.825845221249090     
   1.45268986155198       0.823341411658451       0.138606143921854     
 -0.569560518864943       0.538139187593981       0.577369339749471     
  -1.68718031533103      -0.736055555817538       0.533702195853856     
  0.505277071827085       3.297329651824678E-002 -0.352048491572315     
 -0.314317606554111      -0.317967047727616       -1.04127730682442     
  -1.58822632283630       -1.08604269272791      -0.846858398315129     
  0.117895400147249      -0.402159149019609        1.94481411021475     
  0.722144650485201        1.94366480482401       0.498851529554722     
  0.516844664471465       0.362483210532938      -0.144934607240965     
 -0.231526431991430      -5.681759811703355E-002  0.629554253113588     
 -0.632321973482821      -0.976109993407317       0.938531403141008     
  0.308723590286860        1.95691139679959       -1.98772398256376     
 -0.241676137982116       0.972053944744526       0.632590066485734     
  0.890346827041314       -2.18307587502193       0.823490134176815     
  -1.53716174660210       0.422134661718406      -0.595097279662166     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -26.6590932752982       -12.1729837915257       -34.2317354736442     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -8.91430896149832       -13.4192419399337       -26.1792304907566     
**************************************************
     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
--------------------------------------------------
  6.826585057916072E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.02793193713236      -0.175801423675597      -0.156582403802950     
  2.999027673234401E-002   8.00280374560424      -5.723799719579933E-002
 -2.320893208115794E-002 -2.396713255812202E-002   7.78002557843491     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.63569811909990        3.76900118157980        1.32533066922314     
   2.79085692765920        3.44612654110631        1.24538954918376     
   6.92585228025176        7.57641198002232        1.14659180624999     
   6.67771164049075        4.00876646288863        5.25749212830962     
   3.02592391463341        7.90514231899661        1.29534535038788     
   2.49763194954264        3.72976002350942        5.15221997185624     
   6.85084265349431        7.73645641716677        5.20708315297083     
   2.84560906660121        7.50602835437790        4.95894552360571     
  0.829872318276927        5.94222691432108        3.15322671310521     
   4.80269070043890        5.67348450243284        3.16881567832536     
  0.566742445972530        1.81330894511082        3.26211009940814     
   4.91651641352546        1.77181422274166        3.20599282715600     
  0.884002510648757        6.05943887361036        7.04986353624241     
   4.72363661004406        5.53949144059745        7.15025424143111     
  0.788704119098109        1.99059773493328        6.92993915030781     
   4.87389573950349        1.68283718408185        6.91658358618322     
  0.539558351393389        6.16855569185554        1.15557250058907     
   1.14676864326178        4.02136503509066        2.93183603986816     
   6.70073637429046        5.68715709018232        3.16266812290168     
   5.08389478087674        5.95461041551747        1.19864590909166     
   4.82944289049220        3.68603264170385        2.89502052318892     
   2.84448873073194        6.19985978599002        3.02436126962481     
   1.20124594389794        1.48385839842842        1.24330623588327     
  0.714741193305342        7.83459596312043        3.42177363072345     
   6.75758169358887        1.86246751244243        2.59035457164820     
   4.68411012452848        1.83478422691181        1.15522655060374     
   5.03837992145201      -3.244876586480033E-002   3.05851199150007     
   2.97256035921526        1.73721726856695        3.64385355289207     
  0.998940123526065        5.68714559475460        5.19385818776514     
  0.754383845479407        3.56958186204390        7.36583493579155     
   6.83479657374164        5.91459566276009        6.79487290995444     
   4.73152056485924        5.83158812387740        5.07857469698110     
   5.14576955339817        3.71577991765441        7.32358024722512     
   2.82503351134945        5.46924047573345        7.29287984107529     
  0.454508228546868        2.54400812405041        5.17721178537562     
  0.760154883228311       5.054505666185918E-002   6.40084552042662     
   6.91821689894360        1.44286432605697        7.31133598236387     
   5.30543428322699        2.04857958245329        5.01558398993453     
   4.57219923532879      -7.578715948168928E-002   6.86342392025479     
   2.82074199350377        2.10829493464390        6.87340837467300     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.204782813205     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.25174598511105      -4.048817213496956E-002 -0.347809664084639     
 -0.273289451642639       0.741331304332287      -0.107799336220836     
 -0.599076836275032        1.36901025497174       0.488331709462864     
  0.395959155088450      -9.279190716495131E-002 -0.567426958457861     
  0.214479382535428      -0.268063468678136      -0.156036208953385     
  0.785249379705148       0.150155632844071      -0.613416226856008     
  -1.11128569195655       0.126103610007632       -1.22160881566561     
  1.276907449553815E-002   1.57769314401268       0.483123834188736     
 -0.199869523740664      -0.912520117462700      -0.267774332707203     
 -0.252246543774769        1.27386082078047      -0.834673196398333     
   1.79338662641943       0.532846988295923      -0.439091853308365     
 -0.517134881854358       0.941047471324125       -1.15564410273212     
 -0.279523775873955      -0.961573344147699        1.10751954846552     
  0.326110992223142        2.33733275642255      -0.941854979987084     
 -0.552325906289870       -5.64102030708064        1.19357371332437     
  9.702595919963124E-002   2.07071391123544        1.47865000079950     
  0.724636059493038       0.135111185704884      -1.662711686690869E-002
 -0.431279618840393      -0.382171331624617       8.108049902040043E-002
   1.07697836653663      -0.542445069309029       0.900418554194765     
 -0.531244877723321      -0.122943843923931       0.317943205372978     
 -0.690529701875189       1.171065362033051E-002  0.634800047412657     
  0.991281568554962      -0.178079420118446      -0.223493958777230     
  0.589111733323905      -9.138108165775075E-002 -0.388944856384405     
 -0.546473028485270       9.451451248769636E-002  0.135077790660062     
  0.226138907417415      -0.331552137098115       0.834014689026450     
  -1.45113175945720       -1.12615043718944       0.302287865186006     
 -0.362820066664519      -0.654488244935033       0.540625669907394     
 -0.118286407494126      -0.462687227313943      -0.530111737277797     
  6.473935967236095E-002 -0.697047934764277      -0.381784231970219     
 -0.550361819760757        5.46051166405220        1.54400594366426     
  0.131782983398194      -6.918430192474891E-002 -0.157368718781640     
 -0.453956607231366      -0.927442522065413       0.305543749936613     
  3.738874952474088E-002  -1.45515965637097       -1.51588773949782     
 -0.848453578504950       0.525614359105289      -0.134377755355551     
 -0.286591543683507      -0.620968701863681      -0.521104707522567     
   1.64311383497307       2.461441587965170E-002  0.823224195843823     
  0.104942245734761      -0.103302143715100      -0.759341115110278     
  0.298785471114353      -0.452505548433893       0.734329744770173     
 -0.221056022661768       -1.08935801096657      -8.540427596394562E-002
 -0.489881853194666      -0.145498389105800      -0.543356117312249     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.81744246887222        52.7346970043000        31.5039536517641     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   5.63926065141817        11.1346768336770        24.3617644257588     
**************************************************
     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
--------------------------------------------------
  6.926693394716862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.58263174152007       0.215130874819303      -2.296407554957830E-002
  3.057588968072951E-002   8.34579727426497       0.175781388863916     
 -2.432583872701138E-002 -2.512052684338276E-002   8.15443152887534     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.45983979057093        4.17646102532762        2.08952915670901     
   2.70284895077767        4.03144458255040        2.43724546065943     
   6.63716614032725        8.41570003386201        2.43900498623339     
   6.45432630984175        3.88606524011413        6.13757625581405     
   2.97208656458341        8.14820792365692        2.66405028026998     
   2.65093347941880        3.84825160257461        6.50052903800927     
   6.48399305092057        8.29965022119609        6.66002697152300     
   2.68117881044532        8.16570473873193        6.67480198732788     
  0.823894152261259        6.11350332030017        4.56660297695749     
   4.71171025916072        6.29698476740334        4.67770457545493     
  0.881949548279957        1.98140833110061        4.51991969813813     
   4.64694397849581        2.06011981016612        4.20599198955936     
  0.851698848531588        5.77002150578566       0.387469346680375     
   4.66578625118867        6.18189718333992       0.286158048474844     
  0.995293430455434        1.81384252939065       0.289164513068128     
   4.64228625491526        1.99137836714174       0.343544704965957     
  0.793031738396955        5.32293368010822        2.30483859485260     
   1.01323218507991        4.17815180470625        4.81395488060168     
   6.62480758891758        5.75603048440476        4.93384206960586     
   4.99122147862914        6.67488173846453        2.53296289513422     
   3.82536212507293        3.69220641143916        4.34608976941099     
   2.81349110251785        6.13067964069823        4.24231861268508     
  0.984784774809676        2.32481139059873        2.72412486586801     
  0.591590431896623        7.91034599827471        4.61807428213535     
   6.43255713648807        2.54845624986983        3.83850648434451     
   4.42199572105765        1.66922645387105        2.11547635635368     
   5.33622514639957       0.181374470621621        4.57153644806943     
   2.85603076238659        1.31313069874402        4.51639726516695     
   1.01814708749356        6.38122759820791        6.70662329593243     
  0.707462450845311        3.73139204052595        8.20879901211393     
   6.52502207145000        6.44993630946000       0.251982316377905     
   4.24307384347563        6.01917117714030        6.45518503946839     
   4.97624309446237        4.21322632950728       0.479739967010557     
   2.76721282522888        5.97608658440988       0.587317239755311     
  0.440672952355029        1.58146314325210        6.29117581611469     
   1.23495671284825        8.33475125853564       0.921860236917886     
   6.58165047754199        1.69677094325065       0.653622597600388     
   4.68342336442359        2.05744013006952        6.63103250815548     
   4.23574385657412        8.24505253656807       0.439238548668664     
   2.73678670445059        2.09019052876777        8.06346811075462     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.249489094749     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.84254473195728      -0.182676164596970        1.02806704753002     
 -0.911462804943101       0.462081743587927      -0.408863545310226     
  6.876715293485200E-002 -0.276083298863022       0.557946444967932     
  0.313901509053718      -7.843473880750418E-002   1.29776410063393     
 -0.510019064690121      -0.527107914529880       -1.11432297575515     
  0.529906258179747        1.39141341028502      -0.140626266562857     
  0.832124115290995      -0.303999981414560       0.302637092413032     
 -0.198389109803149      -0.468630320983761       0.730728087733990     
   1.00237649729401       -1.90785790578305       0.595125573271658     
 -9.858504005071822E-002 -3.455176364339894E-002  -2.07028101060905     
  0.158128590063405      -0.397722472487334       -2.18833922377227     
 -0.503626631204559       -2.37478458902739        1.02792821656399     
  0.552665973534531        1.53487255281096      -0.537384575016977     
  -1.03447049362907       0.520453626669670        1.17091487084315     
  -1.92667034561477       7.714128843058225E-002   1.03675406486080     
  0.176053321717357      -0.655604524404984       -1.27584725169416     
 -0.745835502789108        1.08130708708244      -0.482599778498885     
  0.492103322943311       -1.74868356887051       0.768767275801006     
  -2.31968120926653        1.06359206872792      -0.615521193105024     
 -5.615433790890136E-002 -0.812299835624168        1.24022794854047     
   1.77106486052762       0.814424595018936       0.436657031606349     
 -3.000814143480558E-002   1.33254309390101      -0.467634598654296     
   1.10659865674942      -8.222576971087218E-002  -1.09669905146863     
 -3.811694679482858E-002   1.24779086115397       -1.23066052540263     
 -0.142583195918173       0.330120484186828        1.57339007700213     
 -0.370660892290554       0.538270445524790        2.18562693661242     
  -1.17857829833415      -0.242649317554808      -0.709348500399447     
 -0.951915375090743      -0.229479229129972       0.458900668083469     
  0.199274256577617       8.500050997963306E-002  0.997112665832539     
 -0.596954260568588      -0.160245049097708      -0.549972380622419     
  0.526343301872014       0.381404720398111      -5.442214034259289E-002
  0.563529712537974       0.103228615032594       0.311569458962045     
  -1.12665761669938      -1.342156835934924E-002 -0.730799971197242     
  0.224497256635991      -0.962295289852528       0.440316966027787     
  0.172006766407901       0.339511286006729       0.463865534481113     
 -0.112358716410368      -8.246201325014389E-002  5.096149552355788E-002
  0.355670639091414       0.676372461760707      -0.824109652686327     
   1.41063073454821       0.637012506840581       -1.24935952757970     
  0.821994971355862       -1.31368665812958       -1.27884150263994     
 -0.266218941025185       0.234604662509754       0.341561609645798     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   21.5639129742087       -35.7325860361948       -9.40801217920420     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -5.36860454331733       -6.67040967663310        10.0103964605433     
**************************************************
     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
--------------------------------------------------
  6.926693394716862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.58967736494343       0.213415062424701      -1.520838734690995E-002
  3.061255057650921E-002   8.35954519304010       0.180683300004276     
 -2.436377094465500E-002 -2.515969824882985E-002   8.16714704816261     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.48730602473850        4.19531535732386        2.11549502785953     
   2.69212271036487        4.03859543888751        2.45821353311122     
   6.63671441285092        8.40979904571339        2.46053894191963     
   6.46587042808004        3.87776034375501        6.15841240842690     
   2.96823166973679        8.16094717796502        2.68474156668973     
   2.64755723195076        3.84305524733405        6.50947538342816     
   6.49680365847075        8.30078724918019        6.70088488271780     
   2.68328179834323        8.17924154407916        6.70577819019347     
  0.819937497764965        6.14588242166075        4.55808753164023     
   4.74545553143141        6.28142275628612        4.71756807052438     
  0.862925781861398        1.97832630781676        4.51759211245792     
   4.65296059726582        2.08679772006038        4.21105563953030     
  0.848704351317798        5.78240723480466       0.393856731016040     
   4.65242518388694        6.17749821174365       0.298271487746832     
  0.991778446944378        1.83613241400961       0.356311386125521     
   4.64856343063235        2.00359778512840       0.297543673826949     
  0.837988334631523        5.27981100690964        2.30473822477507     
   1.03054330265169        4.19322167892101        4.83548000559904     
   6.61838628286091        5.71012218163386        4.95541939409024     
   4.99627289664944        6.65166270734680        2.59018150370185     
   3.79833322963298        3.71076804211802        4.34134550323919     
   2.80344202849292        6.18776166866610        4.22970530914745     
  0.994827158479279        2.34467695369499        2.73289757862905     
  0.584241705492060        7.92305163521372        4.62995669668042     
   6.46953582760679        2.55811444101780        3.86335698600900     
   4.44297023564248        1.64656806194512        2.12037859853765     
   5.31061683528108       0.193558844994741        4.60065695212315     
   2.85416649317106        1.35167629353493        4.55283593368775     
   1.03805295278982        6.41050492338468        6.67843122810279     
  0.721493743589579        3.68206463910535        8.17734593063338     
   6.53230264218145        6.46309252645979       0.204026477968968     
   4.25874477494707        5.97853751649239        6.49790399163951     
   4.94961486857699        4.17014020485142       0.553717572106207     
   2.73929718201872        6.03002759190919       0.574573486317334     
  0.349937755676901        1.58638489880417        6.31326083091295     
   1.25622117524523        8.38097462995988       0.842214429277772     
   6.58169278683127        1.73046248495772       0.620667515207216     
   4.68977575158380        2.09160504709401        6.64211645377696     
   4.22657341327818        8.21360153039267       0.448112187578184     
   2.77247869720396        2.15987622703236        8.07400730621303     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.984991474375     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
   1.36950006861849      -0.442645840847898       0.985258748022770     
 -0.238010257862742       0.289691368511758      -0.672851909965638     
 -0.386519060681226       0.194628562556683       0.349031059720857     
  0.397260139720104      -0.345751311311015        1.61794878507294     
 -0.228313890526672      -0.431393204304207       -1.04346082395112     
  0.503145247405237        1.60600180250312      -0.300514643883062     
  0.787044199581741      -0.121529945726281       0.101349389110232     
 -0.284054368923063      -0.527906771059807       0.678451898518552     
   1.07412976709722       -2.57351225674744       0.980758243491782     
 -0.671568936554488       5.496481349636579E-002  -2.11962969364580     
  5.255475187006325E-002 -0.440244724823141       -1.43935687614500     
 -0.562783119220524       -2.47230575825120       0.941353812687950     
  0.652170218086307        1.31346342932882       -1.08620197348217     
 -0.946623235058749       0.344403222098002        1.14033946742398     
  -1.27188812234872       0.250270535014020       0.218632485349769     
  0.266278211357055      -0.680525889647733       0.255332418035239     
  -1.34132953367201        1.60767628711761      -0.561914656946118     
  0.374538014742214       -1.54920443468118       0.549486884957653     
  -1.96457258485174        1.54671778458242      -0.965186618903704     
  0.242134739121976      -0.578903954572361       0.965331311973079     
   2.16722395893435       0.715567980116441       0.602164632061247     
  0.200535767667595        1.27333433359655      -0.283042560888781     
   1.01594260786948      -0.320218768397657       -1.36104115556457     
 -0.212666639754933        1.56695782935189       -1.48645817395703     
 -0.466253416179717       0.269713766059295        1.43734897797840     
 -0.271032753781204       0.378358779303798        1.67291573676053     
 -0.947054248056842      -0.311553586439911      -0.714522255710271     
  -1.07610167018140      -0.343064252014428       0.373622866262335     
  4.200374111500681E-002 -3.817455628462398E-003   1.30785802569471     
 -0.832677743553337       0.769372019340511      -0.238188415714719     
  0.399471957474243       9.980749152126475E-002  0.391004711358125     
  0.531342286234187       0.134752041790243      -4.120906963100775E-002
  -1.03716827488242       0.439629357921847      -0.710291786979401     
  0.404412788326350      -0.994432682148938       0.514308251414017     
  0.699459726160629       0.389984062408023      -0.190297794725292     
 -0.186849992227209      -0.431604959154074       0.487861843564616     
  0.346428124815125       0.118187945177042      -0.271176323954690     
   1.39442436235901       0.522022800665592       -1.65730848698200     
  0.981867312274135      -0.883582850718096       -1.21874518569278     
 -0.976317786037966      -0.418296889216070       0.765659644776629     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   18.2694780813875       -32.3238973701098       -16.0671957732368     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.58665209892253       -6.96401442356935        10.0312505100986     
**************************************************
     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
--------------------------------------------------
  6.926693394716862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.14270521620535      -2.687625311968558E-002 -0.119006276829887     
  3.003834749063449E-002   7.89338103588756      -0.210621242065605     
 -2.388807343068181E-002 -2.466846042113430E-002   8.00768521622430     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.83152895605262        3.44313280032741        2.08911721587103     
   2.90857504663037        3.36823015496445        2.35873829648323     
   7.12116515626678        7.57319354470400        2.41479988433405     
   6.84760338663416        3.84548059964765        6.42314046055967     
   2.91748474706485        7.52572208434340        2.38244619360452     
   2.54761594815454        3.96327096536355        6.44317761284247     
   6.61299487851968       1.660986588464411E-002   6.33682698177100     
   2.61815598513418        7.54201712961577        6.15540313019528     
  0.724228040319846        5.52044978541971        4.31828222158173     
   4.86645492414149        5.57170922601201        4.23750663696973     
  0.788520579332496        1.57502026798928        4.38688045649852     
   4.91138954211711        1.65546894576363        4.14998220310666     
  0.538305548263947        5.89781744132999       0.298468819740767     
   4.74522248538635        5.54426509492993       0.200594287712248     
  0.844609764516900        1.76403149113333       0.549241765278060     
   4.71545473739811        1.75162728802333       6.039591095464275E-002
  0.689508560561101        5.47000809048668        2.36185802219431     
  0.222637029781563        3.54914155952247        4.87524274502860     
   6.66273101061771        5.82798539617311        3.92701205644158     
   4.26290342194748        5.36262975674614        2.15785674962554     
   5.04160923233854        3.63008642192212        4.08133657993072     
   2.72700551236678        5.33751281627676        4.77371999388983     
  0.640789731254682        1.88549377785427        2.51974710039318     
   1.06000607784053        7.44136721270908        3.80446990044586     
   7.08095203229361        1.25132264229298        4.29508445389198     
   4.72247761090820        1.59021855779335        2.26388658393050     
   4.49253391588784        7.47402740451399        4.34487227176175     
   2.62254067516004        1.69483684866818        4.33235147493185     
  0.492915736188308        6.21330434758968        6.40939472182622     
  0.705677823155415        3.94456851898614      -1.344220252268418E-002
   6.79114039910852        5.41957263952171       0.454381488052874     
   4.99026439987829        5.29872594185199        6.24069756751484     
   4.75510653544147        3.54307623682732       0.168089549824602     
   2.59524051486805        5.79810531467658       0.143354772658096     
  0.560038929140845       0.896010423339879        6.92874783334635     
  0.851323138172929        7.61362212066222       0.986267161694546     
   6.88674284915322        1.70125282562016       0.479581259932469     
   5.32315101898734        1.95734011052596        6.29990857680311     
   4.70906726735661        7.53788400867228        7.43107767315098     
   2.63605153609632        1.78589802369870       0.498094649939784     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.145788189715     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.171378289180091       0.959350389343596       0.521980429405228     
  0.134919372293856        1.11416134065547      -4.016733533019321E-003
  0.476035574069631      -0.700205082511537       -2.04778498110524     
 -0.702929561727103      -0.502078761817259      -0.166840785753911     
 -0.799943862532502      -0.858200740676499       -1.46296219589795     
  0.249085874781647       -1.19228895342214        1.12671654412017     
  0.508720461469201       -1.63723756555569       0.608130555575757     
 -7.909786767864387E-002 -0.129875262995543       0.714017385156776     
 -0.924211607071222       0.121210505498506      -0.302927426686032     
 -0.876763381809015       -1.21897361368908       0.403142817260077     
 -0.542510554576649       0.528951566294719       0.972090718673010     
 -5.898384894573394E-002  0.496350249578697        2.27188835992452     
   1.96525821949958       -1.40227534236868        1.52149345688260     
 -0.236147174411602       0.616084938171203      -0.322237900811269     
  -3.20543537093126       -1.41870376546448      -7.163790055044311E-002
  0.305303192319731       -1.95419329637899       0.587505996514115     
  0.120417215757707       -1.61650854949000      -0.192993786860768     
   1.73975698524921       0.500851871998691      -0.599934748938653     
  0.224715019369942       0.146949263577957       0.346849300081374     
  0.322061794583376        1.18865225828119       0.491436831086401     
  5.386089440385976E-003  0.120873298068036      -0.698627798462328     
  0.459412414245038       0.601458413356942       -1.17346295812652     
  0.360292999406079        1.59254902348290       -1.47824106684779     
  7.504745424719655E-002  0.862541404033967        1.59331101350329     
  -1.46483858849102      -9.920741331493201E-002  1.364260248806766E-002
 -0.167561597880470      -0.459690978872680      -0.504147995920073     
  0.244269531224106       0.257730753214045      -0.450893694724970     
   1.19318865792847       0.682277999950076       0.406603264189507     
 -0.237942369252503       -1.06539404093645      -0.582789996711653     
  4.099030583084809E-002 -0.439962357323000      -4.746937407685863E-002
  0.329565503491666       0.858851415613224       0.222329053546804     
 -0.244547447753950       0.437853516851304       7.521509044489422E-002
 -0.547244393260538       0.971231838347763        1.07374720904320     
 -0.163806733862109       0.109928359939894       -1.03403098572846     
   1.32905790489610        1.49660142710696       -1.80236223511355     
 -0.694040035575506      -0.689991722999817      -0.248280080842712     
  0.515074969481568       0.332314359278045       0.417502266327522     
  -1.01186992844533      -0.328894205315812       -1.36298961547888     
 -0.516161740243096        1.61378221952698        1.37209716141240     
   1.71484283558938       0.124870407025491      -0.181606932468268     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -15.4897648980319      -0.210384735302308        3.29066824871545     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -10.8990200981914        7.62296394149144        11.6662422015242     
**************************************************
     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
--------------------------------------------------
  6.926693394716862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13659601287377      -2.227898121528489E-002 -0.124753060039046     
  3.019094950963513E-002   7.91369271130384      -0.236504482653624     
 -2.385335527331850E-002 -2.463260807446280E-002   7.99604710417031     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.80981980936893        3.45788710748061        2.06943100810701     
   2.90586316921064        3.39723657676671        2.34985414908405     
   7.11996943440924        7.60264102824577        2.38069594011503     
   6.84935044448987        3.86963752676612        6.39165026083293     
   2.90216221168886        7.54028939845329        2.37367457755146     
   2.53912827046173        3.95230193086368        6.43787923386746     
   6.60845503577650       1.597606439170876E-002   6.33815319799965     
   2.60863125737299        7.57354162546143        6.10860094450776     
  0.741341026138374        5.51503234754044        4.29879763835800     
   4.84744482469030        5.63444693488303        4.20327705348623     
  0.799352391789542        1.58062721593245        4.36935772908605     
   4.89816684605087        1.63093375039741        4.13322571013643     
  0.524197453002725        5.89584849575275       0.264037747500457     
   4.73222584591502        5.53257492297185       0.195847363388441     
  0.820671170558041        1.80651862334377       0.538395531237543     
   4.71798205638547        1.77089662216789       3.487578396624135E-002
  0.672490770786916        5.43646383827719        2.32169588090054     
  0.182569062081858        3.58632378593675        4.87182907256239     
   6.67512274218980        5.86082359738929        3.96804737702866     
   4.27850806960216        5.36154769251990        2.10862529908547     
   5.09116678099575        3.65426613301370        4.06245697462580     
   2.72799479529011        5.37551066323891        4.79369106988317     
  0.625924343765360        1.94777529446715        2.48319451782337     
   1.09960279851481        7.49929749023768        3.78642611938015     
   7.07496775413363        1.17231908105581        4.31359257910660     
   4.67388720652124        1.64695820466615        2.18881872149296     
   4.50293279901509        7.50887651965147        4.34438596616892     
   2.63089269726351        1.69570279702178        4.28281480233194     
  0.534030601054880        6.22910248608262        6.38418196603802     
  0.723703743992049        3.96521460696659      -3.437178717152206E-004
   6.74841896642514        5.47388442373078       0.488013581023843     
   4.98123514499442        5.33912322024587        6.20731652402190     
   4.73732638946786        3.54559517579455       0.167774201376123     
   2.60597443573303        5.81809811093077       2.172617142495639E-002
  0.602716849113156       0.852923914830510        6.91196964583943     
  0.850640139041137        7.67375261289375       0.920041999791308     
   6.86627187445887        1.72518250786852       0.503452758531095     
   5.28333415574865        1.94001524748377        6.27744872893022     
   4.69582145376499        7.52006183377207        7.45902974040036     
   2.64724776580436        1.75033217468370       0.550586115641316     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.986498384082     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.097931587873174E-002   1.18582268276832       0.840045447198757     
  0.105292196167036       0.680274304820660      -7.539644034509728E-002
  0.560783793055184       -1.07740246899508       -2.10850784732389     
  -1.31456649197459      -0.348221978494813      -0.216043562662925     
 -0.647844676721241      -0.483818224262456       -2.01486753267038     
  0.473732657657936      -0.823340884074311       0.865603238466077     
  0.429814603834177       -1.88718965342209       0.819306966188430     
  0.206692164689384      -0.362415763588579        1.12204126115225     
  -1.11783834827715       0.436682243561049      -0.402047362805374     
 -0.229830195598415       -1.91420663875523       0.746092463139981     
 -0.818807683872906       0.448575847814141       0.831194885136476     
 -6.370422931419653E-002  0.975076298208137        1.64908590981295     
   2.10356936472559      -0.680686484504174        1.84144399388940     
 -0.281647299034252        1.00545688518545      -0.841251323432437     
  -2.23003346568604       -1.88014719959514      -0.222202809530322     
  1.354322754649111E-002  -2.47317333156206        1.26683782866237     
  0.344827705370030       -1.04295277594117       7.956638162525810E-002
   1.97304251736074      -2.638680666942747E-002 -0.739116691261645     
  4.417204947030562E-002  0.471159463369359       9.944969788558820E-002
  0.139265409766705        1.32992086795140       0.723952090404408     
 -0.204013186904710       1.422621366533580E-002 -0.662749716365959     
  0.506765460445248       0.426901949222345       -1.46769068553487     
  0.240505393111109        1.45524345213923      -0.997633339650822     
 -0.185476600971815       0.407861649948747        1.31234769724817     
  -1.14155348592225       0.439769638183310      -6.479539193905107E-002
  0.211295158690265      -0.634008107307366       0.380451167613031     
  0.119258381775320       0.326217720350482      -0.743880115846986     
   1.20585523353688       0.835439319862422       0.447886095142316     
 -0.714892054067200       -1.24299776771604      -0.665008196957631     
 -0.211276203784544      -0.614935031773407      -0.226229017069475     
  0.630533198327266       0.639962251041022      -0.151687037937541     
 -1.651817289410762E-002  0.101859741117782       0.398276015075840     
 -0.529790119506202        1.42270389566268       0.768733370984542     
 -0.106997471900160      -7.582264781081588E-002 -0.488968055224447     
  0.847708640255692        2.11107299114477       -1.51197970127121     
 -0.795898017061322       -1.44886026362593       0.180060054445100     
  0.645366952974426       0.190606672508090      -0.110180582833376     
 -0.763197256018488      -0.140313806890132       -1.38202765023954     
 -0.227401672769499        1.86783301342260        1.10477806081597     
  0.794020421070107       0.366449837478249      -0.389202652345324     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -17.8580073504381       -5.18512411289751        4.50003225577307     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.5826332496893        10.7305793292796        12.1640133452303     
**************************************************
     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
--------------------------------------------------
  6.926693394716862E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.13105151701743      -1.535196722636504E-002 -0.126728380587519     
  3.033618656905966E-002   7.93295111816001      -0.261230037953193     
 -2.381772776583843E-002 -2.459581667056694E-002   7.98410416261291     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.78916827164058        3.47689021518656        2.05505346038282     
   2.90392842911415        3.42907466278450        2.34498030237545     
   7.11905446493204        7.63190203631129        2.34816950002578     
   6.84813397862494        3.89479409271650        6.36247439563486     
   2.88626944163821        7.55416260382399        2.36382053989512     
   2.53397967073036        3.94158636908298        6.43521340995901     
   6.60295208296958       1.452044590109877E-002   6.34308206119243     
   2.60017630740241        7.60417645452396        6.06714168279081     
  0.753412689258761        5.51325327157727        4.27707778494150     
   4.82558054303734        5.68876559902010        4.17429247886406     
  0.805142090250288        1.58939421668140        4.35255861922590     
   4.88718511055857        1.61015958899551        4.12262553029813     
  0.521820320394279        5.88958910940362       0.239910232767229     
   4.72033492321592        5.52796594611594       0.192995112630980     
  0.791527716921800        1.84280346423923       0.527495046588796     
   4.72030692774942        1.77927609876163       1.456306552127167E-002
  0.665932812109358        5.38916213383060        2.28457480331142     
  0.171076306654280        3.62583123847267        4.85584942377217     
   6.69843298965709        5.90152411380396        4.01454200895455     
   4.29724377431470        5.37742601879289        2.07684493174450     
   5.13699726486449        3.68447829584928        4.03593199748653     
   2.73404177062355        5.41737002461474        4.79218033449833     
  0.615441950576581        2.02985952874587        2.43494049893026     
   1.13219306949885        7.56180988712715        3.78850508373142     
   7.05305321450472        1.10065527606753        4.33080700128287     
   4.63122080409809        1.69719416648023        2.11538114565224     
   4.51378673298399        7.55114693781410        4.33598531448809     
   2.65831324467423        1.71005683264518        4.24258138254914     
  0.562092692240797        6.22834821400416        6.34993820864662     
  0.738792643542572        3.96880274943511       9.311421339420459E-003
   6.70721172123558        5.53622594888353       0.520925770629099     
   4.97448587554618        5.38014888788712        6.18407226823927     
   4.71147915512179        3.57365828499128       0.180025638773737     
   2.62939399149851        5.83697214347509      -0.104659633654554     
  0.656269752585475       0.836660518290097        6.86957949412284     
  0.839730601879779        7.72025227370902       0.862885178817377     
   6.85500166889685        1.75769522604775       0.525300537697958     
   5.23330947783158        1.91951986612395        6.23794433851645     
   4.68215967058726        7.53090569449987        7.50444960120749     
   2.67443176216185        1.72354294395318       0.598536224150599     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.837486427728     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114816915136851        1.45592862366280        1.11499337547327     
  7.195704042761103E-002  0.254673759037186      -0.169209378796230     
  0.493291145444467       -1.39483549005355       -2.12106433977432     
  -1.70449169307281      -0.190612356155941      -0.382082968621386     
 -0.408917142193345      -9.191023157427794E-002  -2.39955693716361     
  0.664011498832936      -0.506785790589945       0.447709411692530     
  0.471154710875840       -2.09718539099503       0.940084310098765     
  0.521150843660482      -0.531831528287734        1.34525394227078     
  -1.22833953852695       0.675000644753742      -0.405645503220147     
  0.456063954053118       -2.29557952826261       0.967403891373639     
 -0.799342379175570       0.472663338629886       0.703200796615213     
 -0.110850102457297        1.34423051909870        1.11576409929524     
   1.98136878967498      -0.143786395996194        1.85651501822942     
 -0.234890452112577        1.48242465384509       -1.31704147464966     
  -1.05583589265341       -2.26334925438898      -0.392395026066281     
 -0.238169136532236       -2.29845971908704        1.90447449665896     
  0.553308862079494      -0.479625537868851       0.420780546741697     
   1.98380103538947      -0.517274749645998      -0.721676651955242     
 -0.173531397362940       0.671613213324781      -0.103627954036488     
 -0.109790185607206        1.43817447614080       0.855182346915056     
 -0.362573555443686      -5.911651228574481E-002 -0.564675478560037     
  0.463333433009021       0.181830858368104       -1.62060498434268     
  0.228353077232664        1.14405679919884      -0.332324349607810     
 -0.399073575966678       2.154441241191110E-002  0.912896427237437     
 -0.696771485125390        1.04745401319358      -0.187041590736212     
  0.697935179417309      -0.776504095799643        1.16995199868050     
 -1.232312186502534E-002  0.186753662245519      -0.899697413490574     
  0.837756478720696       0.881515101775401       0.430269614414138     
  -1.03316669624826       -1.28930344203028      -0.669694670650591     
 -0.370191110292329      -0.588817154998332      -0.419642758214771     
  0.610690561901038       0.370986616131823      -0.408592255401021     
  0.177230002311328      -0.123881717320607       0.646933668711037     
 -0.459264680698417        1.27207515098533       0.362725778785278     
  0.172508323642833      -0.297654360949718       0.152411938913623     
  0.194137931977875        2.56266601890454       -1.15806556897693     
 -0.785328945346793       -1.90243081459273       0.520496859031556     
  0.641782803906816      -3.384026647953808E-002 -0.681813420428117     
 -0.554320280394552       6.058210032751515E-002  -1.12518865006444     
  5.387593997218319E-002   1.76671966388080       0.853872754770934     
 -0.395718776718521       0.569145331313129      -0.651793754676992     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -22.0388456195191       -10.6028748134541        4.65878157627632     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -11.3906818976851        14.7165175846030        10.7694344170431     
**************************************************
     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
--------------------------------------------------
  6.975912494229429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85330561258947      -0.147512412556584      -2.852846767927664E-002
  3.094405011810933E-002   8.21152458749201      -0.116475574414116     
 -2.322440421155581E-002 -2.398311013911568E-002   7.78521209758064     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.41694047933139        3.77359949498878        2.32914243223520     
   2.50669931819793        4.12383211917083        2.69717233289478     
   6.50065323835003        7.82835671300462        2.17874661228628     
   6.39148790215476        3.81917954262017        6.06804388149693     
   2.55797706739801        8.00559357963103        2.34400663316363     
   2.45270186892472        3.32437998476787        6.37122482826870     
   6.48762478061075        7.84574194638956        6.27383317221244     
   2.61874263079850        7.86470231926859        6.41254100162216     
  0.701252212827851        6.11064778309219        4.21847196905521     
   4.44288358230841        5.94226096973561        4.42922259853641     
  0.377748045121828        1.69004848590037        4.36093279690003     
   4.49900195738587        1.71807812273950        4.35190086552446     
  0.709636950894031        5.95471274228462       0.285906316092581     
   4.50953402744768        5.64981255020013       0.491480071614116     
  0.555393342943902        1.81907866487955       0.657815654221322     
   4.64311244604490        1.71603350198761       0.730009581082516     
  0.975163020753919        5.92304750698514        2.16339473550636     
  0.249535287979104        3.74314736946064        4.28191794704065     
   6.66301973960972        6.06319963489500        3.91827595641658     
   4.04482739783784        6.17324652297510        2.61209760477066     
   4.60490745816831        3.55276553977314        4.11023230368395     
   2.51276592290505        5.89947060378177        4.98428599683643     
   7.55928357338054        1.81046483733876        2.61518949684179     
  0.629439649467850        8.16536441793588        4.06316639236743     
   6.60662570745717        1.34473753946133        5.02877046291871     
   5.04511698522357        1.53419920919546        2.52859206314666     
   4.35388617603120        8.05836323516047        4.78820711316463     
   2.32642091066243        1.90812641028011        4.07436286416381     
  0.373532449216891        6.04993052296763        6.28543648966538     
  0.964266895891163        3.59913942062922       0.548297216959814     
   6.49534160653512        5.62096681280365       0.630471181017476     
   4.97463948504683        5.70650563192144        6.25214875323107     
   4.21335896409215        3.88593188901823       0.757792605374466     
   2.53768916433338        6.14111500825112       6.858727768181075E-002
   1.09709953488748        1.51023282554521        6.55816938516890     
  0.217307593810926        8.01055628441131       0.464681661070203     
   6.56253700900249        2.13796063800248       0.316242761982886     
   4.37453555032954        1.88794031706304        6.26111630754995     
   4.73648103745047        7.79312772875661       0.323781250629002     
   2.60513192536575        1.65218441484598        1.10853183118739     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.391911262050     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.502873915449119       0.611780059711770      -4.946113326716570E-002
 -0.251302149647625       -1.64039070347474       -1.19276094978215     
 -7.336930156761921E-002  -1.05954753602446       0.798827770883568     
  0.421225461296176      -0.261465885714818       0.612583507413328     
  6.337527407330056E-003  0.346265075871276       0.482476296991328     
  0.347551902142583        1.00911028984658       0.456113391491036     
 -0.349561416059856       -1.25434636668568       0.572863563202537     
  0.535889627506991       0.403526139534589      -0.617789183663452     
 -0.969791673539047      -0.627888671821943        1.21759886437839     
  0.689012975216657       0.650784405907425       0.641622961555890     
   2.03528157454756        2.83410722335949      -0.484830088069819     
 -0.199150992196796       -1.41153586255181        1.07098855099642     
  -1.46151595855137      -0.680961154726601        1.06559482466722     
  0.258538840078869        2.75646118886159      -0.805253011752599     
  0.253680756310755      -0.351536772288527       0.103781599365547     
 -0.781186952454819       0.452664491369690       -2.23689198479088     
  0.466020432247420       7.183554099311999E-002   1.99736103967843     
  0.322223741348218       0.352924734323414        1.09874145618618     
  -1.63113163748545      -0.413033538261924       9.422729958501278E-003
  0.155391499111300      -0.624738105529257      -0.599888808654326     
  0.397635173728763        2.00416764267526       0.145934162259387     
  0.549581143724373       -1.04464008212984       -1.80833229069132     
   1.79844105033920       -1.36298114308154      -0.132553165576333     
  0.767239509577658       -2.31808829010036      -0.393137168802130     
  -1.27317486806346        1.50196445647612      -0.372723384424630     
 -0.849357264155107      -0.535405235722596       0.722825140607798     
 -1.246533387205193E-002 -0.825575303559153       -1.29813161065857     
  0.240617781144204       0.575786334584412      -0.184057300211269     
  -1.07085256933558       1.870738247818935E-003  -1.32263826863758     
  0.144040443908662        1.08121966151010      -7.568376376451057E-002
 -0.359413418825095      -0.847356332180966       0.585311182204250     
 -0.244933711312917      -0.548187897276273      -0.815900310810316     
 -0.177871498665214      -0.429604104572283       0.335676896423581     
   1.59620727328738      -0.590710948585041       0.833704112526619     
 -0.339137810107377       0.289691746143533       -1.60244019444174     
  0.641259275058329        1.50600631011735       0.641354110292264     
  -1.02503972368065       8.640338605165684E-002 -0.684739010674644     
 -0.910614279738388        1.22711838249881        1.64688792094412     
 -0.104833878921431      -0.245740579919822       9.103507819164690E-002
 -9.381897402071716E-003 -0.710068592681362      -0.473676648634227     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   16.0846316887412        5.39085599876771        34.1889217801901     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -2.79846879581816        4.25883349783907       -4.95574792355867     
**************************************************
     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
--------------------------------------------------
  6.975912494229429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.89299986887932      -0.159497389729461      -2.496349205360286E-003
  2.953687553883440E-002   8.15242758180029       0.282952533087943     
 -2.421569601408480E-002 -2.500678593585270E-002   8.11750983336416     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66971795774434        3.74638094333676        2.93646765202522     
   2.46033882302164        3.85121671978140        2.79378331000134     
   6.03189388300293        7.70171969309262        2.82543141596224     
   6.24769034037425        3.49177545966058        6.98283977590661     
   2.21954049574840        7.90980996395308        2.92912967518008     
   2.36680220327794        4.14598185778202        7.16346967531702     
   6.68178787742976        7.81994666098472        6.68970590277548     
   2.74160463315094        7.86841041769831        6.93678185754663     
  0.590887845115880        5.88491584097229        5.29052994560341     
   4.43188320854879        5.71163034141941        4.91339155442232     
  0.467203337020812        1.85627615942866        4.81691305472922     
   4.38691949859849        1.79992252875386        4.46638838167088     
  0.277049945470028        5.89611843705011       0.825603637045512     
   4.39192906060729        5.69847079943225       0.821659073775056     
  0.369227759804424        1.76251412050674       0.810920521841554     
   4.28873749114535        1.47294028264289       0.813270808494283     
  0.467778627201502        6.02613152916809        2.82256094601275     
  0.371571329258481        3.92036820954475        5.26771613595670     
   6.23480264825671        6.26698880351746        4.88284910327008     
   3.86792346176581        6.07886642660141        2.49025062810859     
   4.76204408164074        3.75110282179903        4.22608413773466     
   2.57703059863868        5.78912492788067        4.76391762315502     
  0.366191786042746        1.32772474257586        2.84295088295008     
  0.825937887441672        7.67742154275870        5.30176238228619     
   6.48400673957697        1.18365136405815        4.48504471810262     
   4.21197371016186        1.24241030177044        2.61779197401877     
   4.05795149456686       0.174193779476501        4.90301992831619     
   2.41717273458100        2.14052549233998        4.74297228730070     
   7.69470582602513        5.79251729086067        7.05222531015482     
  0.748637097507821        4.05741871536007       0.795065173105270     
   6.17071765912351        5.35927868188376        1.40456183594307     
   4.55471583345442        5.31867570970851        6.92434159972762     
   3.84912336753984        3.96123602474440       0.979847305007092     
   2.36125254533095        6.21719224156563       0.265064057054663     
  0.175687617621143        1.56796469845985        6.79781844005244     
   7.73395600800201        7.50109906800915       0.943077161355596     
   6.31825502956211        1.99349013188503        1.08711506386607     
   4.32619370233961        2.13400854978168        7.17244740843713     
   4.86281619818506        7.51198170364852       0.615710997506225     
   2.36032668518969        1.26910306602632       0.662086363954110     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.151326127656     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.128324032791591      -0.131291369838291      -0.213837139627234     
  0.271936132283550        1.17248178942992       0.903708099387042     
   2.12609285941358      -0.375289903993732      -0.396203500393687     
  0.130194867839460       0.298519834586480       0.585118692408421     
 -0.986407403960498       -1.02062514099424       0.626569061007809     
  0.349701928295220       -1.84096511676174      -0.894497390571279     
  -1.92440819677231      -0.375244317440483        1.28747411127712     
 -0.692275155968564        1.83212110773062       0.402131327620311     
 -0.424126698430589      -0.953633889095253       -1.77441138862621     
  0.534655358806586      -0.174261171931831       0.124077246912024     
  0.397163578354902      -0.857366870169655      -0.426328659384843     
  0.336795675715423        2.00926008288840        1.07590060523484     
 -0.183652441779569        1.52833125548048        1.17398742132297     
  0.469480332242333        1.69340160774301      -0.611291100296323     
 -2.681309807112660E-002 -0.976324220429693      -0.373993117995464     
  0.777827996702631        1.48636520700056       -1.83303527963367     
  0.668418000140016       -1.29257344972684       0.209184618235038     
 -0.865071609072202       0.389192575839047      -0.556841712611431     
 -0.135401529087089      -0.494634840842417       -1.31318346842497     
 -0.100134019437923       0.113389290848968        2.11811875839761     
 -0.135931602095382      -0.593466753105896       0.119882512582908     
 -0.835405694411807      -0.799864922422458       0.941345860643346     
   1.19077095143230        1.29980994062892      -0.291855378435309     
  0.658179590270042        1.21872344883035       0.125221941355228     
  -1.05855209722042        1.64964585076938       0.722491437404126     
 -0.433378070819555      -0.150663523803867       0.210711609352363     
  0.209578763378427       -3.47163406799140       0.429728840229339     
 -0.180128621311634       0.562683800881941      -0.476676606721515     
  0.578751232576055       -1.72668935180973       0.178742995988795     
  6.473765231220983E-002  -1.58022311199503       0.392294180582232     
 -0.732966850527460      -0.681308666107642      -0.591061898786860     
 -0.223137186181236      -0.119797513493523      -0.221116866088003     
 -0.514101986541256       -1.09560365586529       0.436444786731681     
  0.535825669552411      -0.683702260919812       0.179463242634145     
  0.432557636968664        1.37468112934618       0.230762625155989     
  0.255744215928739        1.32626359920803      -5.283885630375242E-002
 -0.473008848782017       0.550823620889105      -0.509469383803238     
  0.431945632225113      -0.102042872995712       -1.23038841267111     
 -0.426779635908928        1.04835354647613      -0.889081971130578     
 -0.205691019944329      -5.380937381750605E-002  0.167139196091882     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -12.6777296670703        1.69697575828004       -14.3367959600082     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.771044575659112       -25.1024187034353       -15.2991041092478     
**************************************************
     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
--------------------------------------------------
  6.975912494229429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.88260379975781      -0.153115057327697       3.402345293743794E-004
  2.950241668808096E-002   8.13541584496931       0.273217054709859     
 -2.424959200189517E-002 -2.504178925399273E-002   8.12887234031937     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.66695396332258        3.73107930492356        2.93963546775875     
   2.46963000597857        3.83386569767512        2.79583921334488     
   6.01012738912064        7.68843465177766        2.82323309381966     
   6.23577096532496        3.49076409605722        7.01110268757607     
   2.20828442799304        7.87789317603489        2.93291317403024     
   2.37685521307515        4.15777021046943        7.18672479755680     
   6.66856063060054        7.79753117550548        6.67759347965855     
   2.72162476890984        7.87937688542230        6.93124260400683     
  0.575498958206398        5.89127260832183        5.25201452954812     
   4.45014470034541        5.69846885967757        4.89710041657252     
  0.440092327123554        1.85384193432976        4.81506519885860     
   4.35103004953648        1.80850056259361        4.47194226853527     
  0.259967085218193        5.89125527957318       0.843297899931774     
   4.38807294899898        5.70710659417684       0.826958045807760     
  0.381228019132223        1.78556700637791       0.842123934603938     
   4.28428406777534        1.46705487438263       0.815384168746877     
  0.394302401521808        6.05820688248359        2.78629147410810     
  0.391834641372048        3.86339695072233        5.27728195985344     
   6.22261162349083        6.26704535781795        4.85452873555227     
   3.87297190039194        6.06452451297937        2.47685252942114     
   4.78346961109396        3.72649551425103        4.18866488171419     
   2.51494316040820        5.77157371859756        4.81463473731854     
  0.366288833899276        1.30710488017654        2.89368442588095     
  0.804461662882858        7.65898408708743        5.26856762585364     
   6.45085636013599        1.21617352757293        4.50826593740092     
   4.20346168015300        1.26507241589414        2.64974832435590     
   4.06524287764389       0.190123941721244        4.91334824947680     
   2.38832932481957        2.15310977848827        4.75576556308541     
   7.68832293829382        5.81448918714271        7.09936097618820     
  0.721790067199759        4.06954256617560       0.885380545567057     
   6.12126625802251        5.29242368155828        1.35984118351125     
   4.54355612437960        5.34654484315308        7.00764996523670     
   3.86976500516080        3.98247299472885       0.950449680893289     
   2.36149512358720        6.15839737944222       0.215690637901591     
  0.123517024734949        1.58095249069148        6.83910715530253     
   7.75126321010473        7.52400540558125       0.948672665479664     
   6.31098865655756        1.96433621582481        1.13694428134150     
   4.30804621915257        2.09338943400280        7.14847384952344     
   4.86470507181349        7.47247801207552       0.637866394339401     
   2.37978201084832        1.26266534379149       0.667695860816022     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.870591692910     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.261512264783740      -0.198357112176908      -0.349073336516045     
  0.400804408271691        1.09302965891298       0.767282222514258     
   2.32256438613785      -0.223363832635114      -0.420648736095669     
  0.106304947998152       0.264261587558089       0.664458258015575     
 -0.999108416264225      -0.872264458362397       0.551698353125491     
  0.124185637316682       -1.93360560437424       -1.10411402562378     
  -2.09559198092928      -0.116251807013488        1.54626756938285     
 -0.608489593501331        1.52354555562159       0.463806864351523     
 -0.546685955025573       -1.73844755419101       -1.26773211692217     
 -0.590309410802041      -0.333944275272011       0.326746963254608     
  0.411433312468096      -0.791994604498728      -0.178468089872659     
  0.582757876235551        2.18012156382436        1.22964653876131     
 -0.366421080810016        1.91791656816664       0.928231848558702     
  0.351493311179093        1.18931883257779       -1.27567472740915     
 -0.173954737306682       -1.15167484460165      -0.507730346500562     
  0.940152784591460        1.47568607562383       -1.58171712575703     
  0.889568236160831       -1.27150799059232       0.627034361912978     
  -1.12411275308536        1.06446531424157      -0.563397011139887     
  0.503409631256939      -0.504256812295642       -1.05979828149073     
 -0.552040503978838       0.241738515397732        2.82498364338323     
 -0.611953870127245      -0.368387071661138       0.453913149745111     
 -5.953783061164425E-002 -0.769961657605025       0.662750523060438     
   1.23203069234525        1.32177759539322      -0.466615786229187     
  0.731249161943410        1.72848179298590       0.231923402101582     
 -0.884858950621872        1.53035503091953       0.636873162560739     
 -0.623630234588598      -0.168514838669440      -0.415478424182723     
 -4.020269738633805E-002  -3.75001874270653       0.564385964642168     
 -1.996769197335206E-003  0.395021939657035      -0.494877154702437     
  0.673520967019659       -2.01989742184456      -0.357154121810752     
  0.323616725514262       -1.98495858232314       0.204718325896604     
  1.177804675188057E-002 -0.430599379570164      -0.467852992596994     
  6.445644287956837E-002 -0.253532124371386       -1.11620816688069     
 -0.929544087083647       -1.88162708600629       0.770327487129274     
  0.333520134545450       3.751402824843243E-002  0.500304271303932     
  0.567419088942593        1.32469764269741      -1.093612536354098E-002
  0.166658189056762        1.13313907555655      -8.049589019731448E-002
 -0.628003868574304       0.608829856607209      -0.640245155385832     
  0.556413593310095      -6.992301687172575E-002 -0.875779053836308     
 -0.321476773325841        1.83140796071109      -0.970130791786416     
 -0.387216062380931      -2.965878973185991E-002  0.210634104989897     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.01309838840449        16.5707833404071       -9.94322171978324     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  1.783338098191885E-002  -22.5771867362119       -13.9325754557039     
**************************************************
     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
--------------------------------------------------
  6.975912494229429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83337189019719       4.365648176732375E-002 -2.323054106261663E-002
  2.976069661265561E-002   7.88012081596110      -0.133815659349817     
 -2.510663687870205E-002 -2.592683248204128E-002   8.41616824171620     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.20113474372340        3.67558669893332        2.73222655910663     
   2.42920875829696        3.67047514386192        3.13696906456536     
   6.25679526748436        7.68311623554353        2.40971724672771     
   6.23645698545027        3.79891256781935        7.25429283719773     
   2.21457903615126        7.59478339460019        2.97266539797071     
   2.26183824798100        3.84623878307781        7.02192829901085     
   5.89752860677094        7.34615736230035        6.75521729879692     
   2.09244172799854       5.542122418938403E-002   7.20602076204798     
  0.315462316316981        5.66016889566154        4.88132997930102     
   4.25113227825412        5.79268601296237        4.82919386073502     
  0.104329214120727        1.72428919944139        4.81748098723067     
   4.31633812688415        1.90365988781758        4.97048124696144     
  0.449759001068616        5.71955490649727       0.894175824799928     
   4.20506251749155        5.79328851033347       0.757852211571325     
  0.446975413881327        1.70750950353806       0.939955464686943     
   4.27634512790418        1.88034179666085       0.797960042462658     
  0.586636549133052        5.91761023350140        2.94554518361868     
   7.65256005219897        3.65177670133372        4.47082546422470     
   6.39458116168893        6.34215786259104        4.42400867470081     
   4.16830455406082        6.26271983799105        2.78654476286980     
   4.46975230061062        3.77612392667611        4.37441480821714     
   2.17765536601982        5.17654932982782        5.23994435525861     
   7.74810283067621        1.47439030494751        2.72635886883132     
  0.951275854627300        7.78765226500648        4.90060900067909     
   6.16250872156670        1.35528314054709        5.27191914521725     
   4.70091753385809        1.56638370992109        2.84474646321631     
   3.80787474283561        7.82655995318810        5.10955727388397     
   2.32528740385532        2.08502257100427        4.79537348666486     
   7.75368686090374        5.54469583871480        6.64099053505603     
  0.549724283859504        3.80336304190632       0.728290686507607     
   6.14601907005325        5.41414659388862       0.634983493742157     
   4.66860417343631        5.24071161515805        6.74606552522879     
   3.95120898392719        3.75727116310655        1.28052822000324     
   2.38420408390832        5.85845886619531       4.785192810510940E-002
  0.342665802933443        1.54881799924877        6.75888984918089     
  0.498583927443563        7.65764619067752       0.736109602969895     
   6.26050406998098        2.05377164761706       0.621944073363081     
   3.91374031661283        2.22698762554313        7.29548944005588     
   4.50543288720595        7.76115994588007       0.225306222702334     
   2.37169005842393        1.52881555913709        1.22833690218244     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.455613824917     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.360638571998282      -5.717240267357373E-002 -0.963393912248934     
 -0.716042870562339      -5.586102196663581E-003 -0.673050127033402     
 -0.754838998994289      -0.594672518564164       0.587848265797475     
   1.15447443561553       -2.25251174121184      -5.965964055262556E-002
  0.688406733022079        1.73785229636780       0.109163528145894     
 -0.445970737190409      -9.489643854611136E-002  0.955026606617458     
   1.48220875661980        1.32996288897261      -0.368693063569259     
  0.149606783340173      -0.285134309629077      -0.823884330969589     
 -0.639052296145780       0.859427006973858       -1.07170848672692     
  0.358986247907576      -0.137575465354307      -0.729533896374120     
   1.58943897071565       -1.15724138352793        1.22037543127969     
 -0.540032778290753       -1.59997292357520      -0.196560675004207     
  0.521722599683353      -0.419014208886244       -1.07054678060927     
 -0.251009240369943      -0.445035827326096      -0.475175342846884     
 -6.077640000017815E-002   1.19493167119165       -1.45812161382201     
 -0.120165900404464      -0.463062661824861       0.523713932055863     
  0.553722973709624      -0.999162982299747      -0.866472871538061     
  0.761219128515668       7.993571258682004E-002  0.815133647527293     
 -0.553134409059905      -0.576023558291158       0.722535501136754     
 -0.672376625331690      -0.931994855620576       0.151519585455536     
  0.234361548244980       0.301633831671096       0.247291762922266     
  7.953891421336996E-003  0.593664813968066       -1.31259359728493     
  0.559121521160082        1.22411115471411        3.16259927768618     
 -0.760210559098085      -0.924614091579703      -0.115897652221041     
  -1.23253622992047       0.451608881008254      -0.241598681111339     
 -0.679220714208945       0.342796936631116      -0.777114418261394     
  0.706290363001576      -0.778653646683702        1.05252118220615     
 -1.197272251953813E-002  0.720448591245630      -0.468719393823027     
 -0.152255082511652       0.366886985966895        1.10416839259764     
  0.228392236305702       -1.07931996740448       0.260435753417775     
  0.275921090478567       0.805356318048189        1.03304299062213     
  -1.25717457621618        1.36900076693309      -0.481106291481410     
  0.519763084275915       0.233797852784444      -0.384354022017355     
 -5.602174971047662E-002  6.609834106529835E-002  0.407800538082819     
  0.544715864607889        1.51283030209536        1.04315873549528     
 -0.886286366841185      -0.347749462788090      -0.602663890785731     
 -0.277782265786557       0.167794647462406      -0.194748869351234     
  0.359637027853730      -0.414147045961617      -1.060320260475294E-002
  5.163035694619276E-002 -1.586541714616492E-002  0.122989936739330     
 -0.324009265863849       0.221162904556092      -0.166838660806724     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -3.37076385245727       -24.7787667395580       -45.3170256084804     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.59357475016268        20.9023110203324       -3.62551211618279     
**************************************************
     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
--------------------------------------------------
  6.975912494229429E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.83983493944446       4.135271278000307E-002 -2.605903758291729E-002
  2.975554425105558E-002   7.88037343842465      -0.131765061820930     
 -2.512758513088239E-002 -2.594846508172778E-002   8.42319044925335     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19805671667086        3.69324891415716        2.74856884177517     
   2.39831372247201        3.67759228762130        3.15176735243606     
   6.26833097857260        7.66954483515163        2.40868157544398     
   6.24166490592100        3.78710752823117        7.24200346006183     
   2.23595116991833        7.62276114719716        2.98087403416903     
   2.26802463760692        3.82934777532508        7.02745381180309     
   5.89649096840662        7.36094008982778        6.78628364784846     
   2.09352824129059       2.397791084766094E-002   7.22810944760182     
  0.311761857648509        5.64824916802577        4.86686957212591     
   4.26542108080643        5.81487815116231        4.81768915115330     
  6.907041595915571E-002   1.74472166720675        4.82265954053665     
   4.32135623555288        1.88150938151982        4.96465716310835     
  0.422166420371042        5.71447959136193       0.905056725266291     
   4.18063116071667        5.79738414582293       0.736432491046481     
  0.447719202090431        1.71913060344281       0.950707005310626     
   4.27228107131151        1.85124264543023       0.814171322785896     
  0.595474970813001        5.89820426450278        2.89486478033861     
   7.63886309301192        3.70074646360132        4.44164243849835     
   6.47322683890685        6.31645784621126        4.44811595348318     
   4.17386995860914        6.17319880157297        2.83114807488091     
   4.42574158050821        3.67103988600355        4.33311257688562     
   2.15787020201236        5.25000670312758        5.18508471649163     
   7.70680035926160        1.48797344628065        2.70538528660420     
  0.907349779180215        7.82226382857406        4.92639979409595     
   6.17041415214904        1.40208559751516        5.30330410525245     
   4.70994455682443        1.62060762563962        2.86514142152753     
   3.81763453141098        7.82819217953940        5.14400593063841     
   2.25903645662245        2.07922595758705        4.79979509765123     
   7.83437500813267        5.52278305035068        6.64924577171240     
  0.556396107875056        3.81291347447775       0.811265934675176     
   6.12088626544320        5.44618993421417       0.623074390458143     
   4.67587905523149        5.17954331054986        6.74924962063737     
   4.00298448175530        3.79107778236980        1.26714202299819     
   2.39940965342947        5.83988904690138       0.115152794387040     
  0.343263704503270        1.56747487234430        6.68897058578983     
  0.515510720852786        7.62457838804417       0.781169909675280     
   6.28590903172025        2.09324593562276       0.598528296458553     
   3.87187242115946        2.18012071769580        7.29853253321012     
   4.55124314562341        7.76809334026983       0.193651210942258     
   2.34513539082259        1.52348759657938        1.20478301624142     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.092315530987     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.785842499249605      -4.211493883121454E-002  -1.58518846680673     
 -0.450663921250460       0.207772582350983       -1.03403492997739     
 -0.746622948505471      -0.534315250048286       0.616167488588242     
   1.25090595928763       -2.20750947793034       0.170960943700267     
  0.279723413770226        1.21840283423367       0.394757838614127     
 -0.314730853188342       0.210255546607999       0.499979382570898     
   1.62272890877190        1.01050347372095      -0.594658448381414     
 -5.837256415813458E-002 -2.913825910497692E-003  -1.03205302874083     
 -2.680954949377129E-002  0.915594125222776      -0.844728996130074     
  0.202676196128702      -0.655609106256638      -0.399410216783877     
   2.14847325546779       -1.15370303473600       0.991506731184614     
 -0.982654506229993       -1.53935297787914      -0.143469379366368     
  0.605952629889023      -0.560555704109530      -0.975837824667236     
  0.482805056031232       -1.02333850599746      -0.226833393862124     
 -0.303718333334920        1.17550305262347       -1.43523039262632     
  0.123675250529551       0.393269090160689       0.200985716583109     
  0.567355076291191      -0.598749252502248      -0.315951200511984     
   1.05753281103213      -0.162870010624449        1.18414212359227     
  -1.69728392050822      -0.154995139983805       0.394438330747005     
 -0.682029194075067      -0.131029593539152      -0.257902159099778     
  0.382613745257157        1.15738823884399       0.753516175222989     
  0.587730691422978      -4.874761788538001E-002 -0.685507514967253     
  0.593161562949311        1.09639851543464        3.43239439652651     
 -0.451780896090306       -1.44054887777304      -0.662840955692585     
  -1.59162291592551       0.210723601596848      -0.214926771763498     
 -0.656807900642402      -0.621549648183821       -1.02903576213543     
  0.747967371391772      -0.524585306854938       0.890792202870504     
  0.275760634468804       0.713914740977296      -0.609499716453796     
 -0.359581468851988       0.314369396821720        1.24018731444752     
  0.228660090503144       -1.16112815159544      -1.074142117807124E-002
  0.222380953137633       0.889527952233358       0.943484656085685     
  -1.47350838279141        1.69788592357492      -0.628390609182082     
  1.170308580830366E-002  0.579671421456575      -0.338389652831814     
  1.192287417164586E-002  0.229680018985732       5.261510829817555E-002
  0.612436449334475        1.64621459259301        1.81231333566548     
 -0.972658068216747       0.132643668033702      -0.829595899462502     
  1.679274913964016E-002 -0.184168262287504      -0.208699933023504     
  0.293628658495919      -0.310107767851799      -9.444492160845960E-002
 -0.388231871297493      -0.838485691427752       0.495100294832700     
 -0.373498912181128       8.185085758318433E-002  7.785658278058365E-002
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -1.91569010488858       -24.9951270391020       -44.8623901206873     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -1.07246002013113        23.3110798988809       -1.71512469296963     
**************************************************
     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
--------------------------------------------------
  7.153602996712113E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.84691959544042       4.113398905508788E-002 -3.113132163527346E-002
  2.974165566948088E-002   7.87998787942737      -0.127574849479262     
 -2.514770817313676E-002 -2.596924551313400E-002   8.42993603250011     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.19389343019111        3.71242539713469        2.76077158636675     
   2.36690286680594        3.68473164859636        3.16491738146944     
   6.27888874124222        7.65708334081297        2.40923343983241     
   6.24922348421441        3.77274272808648        7.22934056938408     
   2.25717726049914        7.65269138920963        2.99181808477896     
   2.27386297155750        3.81341796748261        7.03491846705572     
   5.89982789717149        7.38009215845579        6.81531745363779     
   2.09349493119185      -8.932987322859437E-003   7.24714601395735     
  0.309376908860782        5.64134936946322        4.85159539459224     
   4.28006542732088        5.83685319551282        4.80298898638159     
  4.449597971886711E-002   1.76087300133822        4.83422997409977     
   4.32428353233209        1.85589932501334        4.95760106631214     
  0.398331386450762        5.70703981868429       0.913086796548494     
   4.16065118880423        5.79671949915630       0.713923299062951     
  0.446526951785692        1.73496774617568       0.957185237443632     
   4.26939179542082        1.82617334449567       0.832459589043343     
  0.608270347816963        5.86819888232842        2.85216331576204     
   7.64065627203783        3.74395785845465        4.43202647330105     
   6.52157135742149        6.28575726290924        4.47810059690150     
   4.17141759951281        6.08003314695918        2.88055104533293     
   4.38343284560382        3.59028274662328        4.30165784749497     
   2.15144479197077        5.32457479341491        5.11936900735850     
   7.67577209024210        1.51134045701142        2.72610438067413     
  0.853143817267826        7.83650817410289        4.94868442591198     
   6.15253821813980        1.45564500197198        5.33112946876085     
   4.71341631199284        1.66622555991329        2.87603042126034     
   3.84324815053655        7.82635596280092        5.19102930666172     
   2.20233453429720        2.08467750731091        4.79154223581457     
  6.483344315016196E-002   5.46366846368394        6.70382757568723     
  0.569145039686723        3.81611305097524       0.890364918624259     
   6.09945295247362        5.49355268700865       0.625774650979163     
   4.65798029570300        5.14191897360626        6.73556834542741     
   4.05678180237898        3.82632661765404        1.24888668103833     
   2.41150233234018        5.82879975248429       0.178950937950539     
  0.358235598048079        1.61468375990577        6.64182085869772     
  0.516147003959164        7.58909476087803       0.817223474653904     
   6.29950376118682        2.13249558088448       0.568399282180852     
   3.82969934697809        2.13511076654481        7.29752067744766     
   4.59441984154868        7.76488448910781       0.171906567706978     
   2.31981631072172        1.52062774758022        1.18550523090686     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.687799288869     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.02877649496234      -3.913131584869842E-002  -1.92319910893516     
 -0.316501679427471       0.456722232092344       -1.38220305612621     
 -0.603798691922876      -0.429956921631658       0.593294912142685     
   1.13663255092697       -1.86247975718892       0.310572635633837     
 -0.149058055868571       0.743107795484260       0.575613554211639     
 -0.200801256228655       0.410942283499521       0.201780921809842     
   1.70372939740664       0.756066812437676      -0.766253349903078     
 -0.195176906651245       0.190235043036897       -1.10473817399923     
  0.686520712013908       0.804312166186006      -0.281712402319931     
  7.359657743459232E-002  -1.03400616284922       0.135882147416928     
   2.36058805021545       -1.08857916697886       0.594542070845368     
  -1.32890340607839       -1.33990495295011      -4.863696737183346E-002
  0.675882642396183      -0.775014281116790       -1.00204810401600     
   1.30284140895372       -1.39629572844210       0.215017099727282     
 -0.723905570206794        1.06646397985529       -1.07383364856036     
  0.173080452532585       0.983446074542334      -6.913092983612995E-002
  0.464047491985521      -0.196244288840778       0.186034605128281     
   1.15623803082139      -0.330185529523460        1.35191062363195     
  -2.78743576191949       0.295302060955832      -1.332386090715331E-003
 -0.624248665628067       0.598130767612007      -0.638194480156349     
  0.564783291948046        1.79812975628664        1.15720780271238     
  0.990588406413807      -0.466430558825267      -0.222445721322069     
  0.609728068294082       0.865092807697281        3.00251562697387     
 -0.142201143035030       -1.69864267425069      -0.939374409405560     
  -1.40856208486011       4.387646446798193E-002 -7.894547873013293E-002
 -0.627839394475514       -1.48513960322300       -1.26298009929808     
  0.629020125540231      -0.415569070610632       0.627743979609537     
  0.492142148404122       0.474535170980217      -0.667908975232092     
 -0.460797403925781       0.256480575414433        1.06806550582456     
  0.162012632726803       -1.02277606791121      -0.232450988592577     
  0.540808295869785       0.745721246988872       0.720690852227217     
  -1.37715916889713        1.73589612595372      -0.674097084740761     
 -0.368051420091856       0.647918481363061      -0.359495940548421     
 -0.460645329433858       0.354266393752639      -0.404320840216229     
  0.603995871459648        1.66334337393356        2.43483433954590     
  -1.01931759431694       0.570169360174418      -0.881456031406419     
  0.113782969920251      -0.433108193010170      -0.138652662413119     
  0.234625050851256      -0.212335682928210      -0.101384305322697     
 -0.806364226398126       -1.15205684438650       0.818786946341514     
 -1.758997193593913E-002 -8.842545314793276E-002  0.265968196172575     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.96395917122165       -24.8124251904257       -47.2543539429461     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -4.52690470534164        24.2025692715709        1.22406365020763     
**************************************************
     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
--------------------------------------------------
  7.153602996712113E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85524878332560       4.270089902361029E-002 -3.752329633299159E-002
  2.972037221491459E-002   7.87847177562510      -0.122313783580002     
 -2.516912485171961E-002 -2.599136184196005E-002   8.43711526446177     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18770275816598        3.73280816089808        2.76802682083267     
   2.33646058962569        3.69287535267595        3.17676704424728     
   6.29007180664576        7.64569365339750        2.41100203883707     
   6.26028230581580        3.75608665324560        7.21701403234568     
   2.27786632534677        7.68350709681611        3.00318173668950     
   2.27941397053411        3.79793131279472        7.04344392407565     
   5.90814497128193        7.40154609407918        6.84158405459783     
   2.12287247470933        7.83516292432043        7.14163365127834     
  0.310587917129639        5.63407479639648        4.83428658871680     
   4.29376274969601        5.85648195824086        4.78999830960323     
  3.046946467463381E-002   1.77085598663105        4.85264141159604     
   4.32516674638374        1.82441675264155        4.94870135093498     
  0.376440642868603        5.69447637070095       0.915189248884520     
   4.14553770908795        5.79048512038510       0.693353910891904     
  0.443575101796843        1.75472292979952       0.959742045030197     
   4.26969424366011        1.80765125252903       0.853441454916376     
  0.628687927437935        5.83525179832665        2.82552456256758     
   7.65876633125979        3.78488242393614        4.44547964789251     
   6.52494600628308        6.26004258269789        4.50442625260432     
   4.16471216120188        5.99486213977340        2.93131913078552     
   4.35391628905073        3.54097203075476        4.29373102300914     
   2.16104574086066        5.39294722047661        5.04977094071068     
   7.65412155388022        1.55065272448910        2.78294441972712     
  0.794210485457655        7.82785811934232        4.96432129156462     
   6.11819938515636        1.51488979276624        5.35900540388168     
   4.71151727420689        1.69254234831278        2.87283915388483     
   3.88301139103673        7.81574639161892        5.24780100641378     
   2.15597769404902        2.09954948115995        4.76898004913380     
  0.126344857052154        5.44989849195000        6.74108318332892     
  0.581891610751121        3.81084122558888       0.961540496984611     
   6.09231574270721        5.55873708133389       0.642384361386834     
   4.61674837520464        5.12784688310905        6.70335457465942     
   4.10662509648544        3.86214722353544        1.22570402181302     
   2.41216181840284        5.82268852351175       0.234633659716088     
  0.384206834057626        1.68513911718355        6.62777833409879     
  0.500092511329459        7.56553964469268       0.840193581108240     
   6.30769573382904        2.17202754766717       0.533268743219558     
   3.78813660946839        2.08850538965500        7.29342301580402     
   4.62875129336109        7.75844330859602       0.164734218751503     
   2.30323675609109        1.51750529648419        1.17233231568026     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.637233231246     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.04861506098423      -9.847694816426716E-002  -1.84640320092207     
 -0.192099278395931       0.705440208871567       -1.65967673194923     
 -0.349553513792476      -0.264149849547368       0.531895540545025     
  0.815940720776162       -1.35797199008793       0.262424166938668     
 -0.582819294996416       0.353674888414999       0.651872769429123     
 -0.108493112127609       0.441743153750483       1.726509533742292E-002
   1.70818181459395       0.594595169581282      -0.858868995143709     
 -0.270187154250202       0.358157914794313       -1.07666043325641     
  0.939898682852219       0.928743782194657       0.253795091450016     
  1.651343022629505E-002  -1.43094942025245       0.760817166525798     
   2.25435193433561      -0.942059144427495       0.196277655872662     
  -1.64221202339235      -0.873624611705764       4.908549299150396E-002
  0.743095708101667      -0.846885154863998       -1.00566061096167     
   2.01955901271081       -1.54131189770509       0.547407961038957     
  -1.06607244281813       0.887728734583085      -0.577980003575184     
  7.645583263666893E-002   1.27194807384750      -0.357183148601754     
  0.258925983830200       0.150447124051391       0.546630928467754     
   1.00572963061015      -0.481043973657892        1.22742904139588     
  -3.09608083285457       0.421457802962808      -0.221218499856240     
 -0.536632733795561        1.15968259210557       -1.03824334398578     
  0.682942692587241        2.07791465805667        1.29856472024900     
   1.06570159529581      -0.643725177450817       9.772932760651074E-002
  0.570733987859334       0.544478599954207        2.10650017533191     
  9.643567641518044E-002  -1.61620947586106      -0.910741186151495     
 -0.723268342560228      -6.435361318616337E-002  0.151619713665142     
 -0.593298384407080       -2.01503211215243       -1.39969568075972     
  0.390909976396459      -0.397188388796861       0.294819677464291     
  0.650329131358529       1.310309875391407E-002 -0.611343115597403     
 -0.504744805732536       0.201365808939674       0.771941731227059     
  6.789545163008727E-002 -0.908376684346873      -0.406857465855506     
  0.759939910609979       0.445297540080551       0.485602805821165     
 -0.964944135895799        1.57389487163871      -0.487404845899880     
 -0.587298600204134       0.715171654648121      -0.416871680901834     
 -0.888706440592056       0.447691846977380      -0.718746512988633     
  0.562624160509240        1.50035696890935        2.72426345132738     
  -1.02464388068673       0.941870354488688      -0.814365870640947     
  0.185775757134483      -0.602490077947755       3.747506977518906E-003
  0.196713609920441      -0.103423240551196       9.765295922847121E-004
  -1.11372857312352       -1.31795752283419        1.00377873180099     
  0.257283208266589      -0.240457834399262       0.421627400245567     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.23087548353673       -26.2359196740842       -52.7777411723864     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.71262226028128        24.3447924720067        3.00927531374042     
**************************************************
     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
--------------------------------------------------
  7.153602996712113E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86500380186352       4.548103031251866E-002 -4.134246881210535E-002
  2.970381584028947E-002   7.87678176675724      -0.118861497896858     
 -2.518806952827884E-002 -2.601092541226274E-002   8.44346583964992     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   6.18172166673140        3.75484908867749        2.77119359459133     
   2.30769414962018        3.70112529011775        3.18656562400785     
   6.30166101126201        7.63585235764641        2.41422022251262     
   6.27316642941141        3.73789460551185        7.20557885967812     
   2.29628245276933        7.71367452587021        3.01341020151847     
   2.28667110476581        3.78507894014281        7.05035266659042     
   5.92140662115741        7.42610364056310        6.86278086022031     
   2.12286394567461        7.80189110451149        7.15900745496308     
  0.316258810342611        5.63026699302884        4.81675971515350     
   4.30729475523330        5.87008085899835        4.78223753775037     
  2.484225898874409E-002   1.77637368482927        4.87395549743114     
   4.32005350402629        1.79032648146509        4.94037038273913     
  0.357573436046515        5.67937504529509       0.910455311851913     
   4.13798638715012        5.77930356519095       0.673759933624581     
  0.437309629305312        1.77981491317576       0.959550089926334     
   4.27120767188053        1.79590160238817       0.876002840688803     
  0.650619625724016        5.80742211832305        2.81178371621992     
   7.68399707165781        3.82238268555157        4.48644722247859     
   6.47768710188902        6.24394461064189        4.52642782638096     
   4.15459790107317        5.92529348303255        2.97437029086831     
   4.33646378808459        3.52271421305269        4.31253151337134     
   2.19236450871888        5.45038401510702        4.98258980463930     
   7.64464536934469        1.59965525851207        2.87232451065665     
  0.737060332104700        7.79309777585851        4.96747991320725     
   6.07459270191843        1.57222680018437        5.39100259285414     
   4.70327849737524        1.68984963770724        2.85102193105863     
   3.92754813521123        7.79732036267585        5.31077699995381     
   2.12299575441776        2.12133845968330        4.73589791839708     
  0.176698819313323        5.44295325668084        6.78136961982887     
  0.596601941824884        3.78986851331313        1.02619449695358     
   6.10445912471250        5.63042453354463       0.668877082894508     
   4.56131681438307        5.13779173155877        6.65966998201912     
   4.14884624300615        3.89606291482489        1.19909767187782     
   2.40076590897739        5.82380672156014       0.278992308026383     
  0.417524273981792        1.77934855146766        6.65130585776067     
  0.464982157447556        7.55395545121385       0.849060339502618     
   6.31434378138999        2.20552156930772       0.500635046495833     
   3.75207574450359        2.03975595572588        7.28917883819310     
   4.64891405799610        7.74433903467051       0.171357838681496     
   2.30031158132873        1.51247562397124        1.16274185967925     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.073672909792     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.923924978031593      -0.215125876265006       -1.42761578661067     
 -1.800103907188559E-002  0.951089154218916       -1.89368232824099     
 -9.251434694833800E-002 -9.042465713319692E-002  0.476881920710274     
  0.507979130059990      -0.864000726327640       2.036778134478699E-002
 -0.939702835475047       4.062940912747642E-002  0.610647505430298     
 -9.435966878215485E-002  0.359412541937190      -0.104994902316258     
   1.64800403626792       0.496410642681267      -0.859830478845738     
 -0.307087722605565       0.486228283058361      -0.950712355023326     
  0.573895344922790        1.39186982593428       0.618758455314222     
 -4.046676528719832E-003  -1.85705697065915        1.24055707542814     
   1.95383331147484      -0.745322302016253       0.201464038490327     
  -1.91772628921203      -0.237150548176201       0.109166170825793     
  0.830499068125354      -0.830584359750004      -0.970758468065759     
   2.36194405600478       -1.40365687019447       0.674601830878644     
  -1.12776875154958       0.601590210536183      -0.180166642896535     
 -8.306367866493040E-002   1.30082734853243      -0.725933091349604     
 -1.142409672167772E-002  0.397009655150438       0.753148933618530     
  0.690769510184522      -0.593840512572600       0.862913957610204     
  -2.36821954277638       0.179796032166078      -0.248196179399838     
 -0.409619980155434        1.55794550874317       -1.33991109327760     
  0.765284649015427        1.88264182623287        1.12811373125671     
  0.727679817526387      -0.652150365133654       0.331244614887351     
  0.434776649247058       0.193610501559659       0.963907250473332     
  0.244768394002061       -1.20350883589389      -0.630494737094676     
  0.253737364153395      -0.132749174922526       0.407307902223705     
 -0.531255253425460       -2.07259953512075       -1.22748025894856     
  8.797981253732538E-002 -0.333407048742034      -6.356261756761164E-002
  0.747602932988302      -0.640749525646918      -0.387773752161454     
 -0.523981637638046       0.160684913445729       0.504470716296530     
 -4.957416697924017E-002 -0.718810717835557      -0.525740945348536     
  0.694545116836908       5.684748643076704E-002  0.327439396226267     
 -0.412815032328249        1.34264682872806      -0.123472545019131     
 -0.646807988681536       0.634381814790840      -0.472884168751866     
 -0.913829518117354       0.483653438845298      -0.831352675858694     
  0.484245623963533        1.13218388978062        2.47332827972830     
 -0.967464699468854        1.26464642662559      -0.690391045610132     
  0.163522583138643      -0.713918569250775       0.201980520284697     
  0.181643833358433       3.935536320399042E-002  0.139284144933770     
  -1.27910371625385       -1.28556006996589        1.04967395285839     
  0.307673286112921      -0.354137491753722       0.546164040548150     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -8.79465723240193       -29.6628810309171       -58.9038939871183     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -7.48848941173709        23.0493965463980        3.68971345729116     
**************************************************
     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
--------------------------------------------------
  7.153602996712113E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10513110468144       3.611204373545557E-002  0.187294019227614     
  2.847366426549365E-002   7.84415733527479       0.254190669264678     
 -2.416554147122614E-002 -2.495499292271705E-002   8.10069718495605     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.99831809070032        4.70873990863540        4.54938392632367     
  0.783731485915812        4.50963381001967        4.23154354762060     
   5.01077442560213       0.564963634881948        4.31941254913611     
   4.88031571264234        4.85342075936693       0.638086896209658     
   1.08751488982559       0.668249940348957        4.15197341207212     
  0.914614871032996        4.65780307349403        8.27203860423408     
   5.03213421629232       0.635284383941868        8.13074779689027     
  0.685845200900520       0.688640202655220       0.230146178370341     
   7.07742859116121        6.62871612017630        6.51662780418205     
   2.92333116271419        6.44984861222865        6.50810929241567     
   7.04052441415486        2.48462601469955        6.43125288455321     
   2.88294783865240        2.57830574328763        6.34879496894025     
   6.89669549956737        6.65283955286958        2.43811927833232     
   2.80989040288857        6.48697318131371        2.41386915565250     
   6.93142917553835        2.68383500371224        2.24285367221447     
   2.89314016890205        2.49013552936467        2.16089468542229     
   6.73591639492404        6.73840398000432        4.46587495759657     
   6.77233440722971        4.57548849291031        6.10132852885567     
   4.97395620787763        6.66344348267274        6.07053602546274     
   2.67934771894512        6.17456391546286        4.52243686484173     
   3.18689288711182        4.61855333046976        6.80344422167763     
  0.828109251748278        6.13951210622160        6.66169229916750     
   7.17930364928267        2.42006167279724        4.10913719016451     
   7.33338164781829       0.646011413661535        6.72175436569273     
   5.37362490351815        1.83008721236957        6.28866702607566     
   2.66864681644961        2.91369161798368        4.21607455078799     
   2.65124302014019       0.564167259621574        6.00360419597005     
  0.886577988370531        2.81225261847132        6.46615553725278     
   6.98362599551902        6.30007450205052       0.754055756439129     
   6.90534592283360        4.64397577338996        2.82323282216671     
   4.68399030982140        6.42968947441206        2.55658764112678     
   3.09945344411906        6.82942008165338       0.444040123658986     
   2.68555671008205        4.61620080626976        1.94320507420561     
  0.939330578116054        6.62188389294509        2.44891922244937     
   6.76753337850214        2.95578289171195       0.379547788109024     
   6.98128221684684       0.680153178856735        1.83879497257274     
   4.71507272149405        2.91821255112080        2.59698005414231     
   3.22539772316013        2.27043943610206       0.299720993275878     
   2.85972154562509       0.645981449928066        2.58733619127504     
   1.05941633973368        2.57352878204722        1.91846054381880     
==================================================
     Total energy (eV)
--------------------------------------------------
  -325.089330071620     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.114618826891483      -0.237017947306129      -0.782118663350410     
 -2.265076600148477E-002 -7.187245033749416E-002 -6.961336769407596E-002
 -0.466522426861296       0.615742618806003       -1.19760789244917     
 -0.335112593173073       -1.51768832236209       0.260463996032714     
 -0.145009602327552       0.132686769311526       3.689424719902751E-002
 -0.174409193863867       -1.56532928094828        1.09701638519831     
  -1.01775743924180       0.112327377078597        1.08941207139000     
   2.31642806400250       0.107987788037179       1.708302833000265E-002
 -0.834751457395118       -1.97279854746652      -0.692962007419538     
 -0.192448135638841        1.16442879392676      -0.434053592622091     
   1.74436930412084        2.71887393500062      -0.348008721904473     
 -1.873711379607622E-002  0.105901845475909      -0.169415722273896     
  0.291040599410373       -1.31584548933727        4.45851645368147     
  0.227555718004650       0.400277083485430       0.545098123485225     
 -0.302130062803752       0.513380015631372        1.11104233127962     
   1.00663426355356        1.96556465115425        1.26475319777568     
   1.41466568301592        1.08563441771769       -1.32047755030247     
  0.146196936684995      -0.650334520706394       0.334721593077053     
 -0.254367143378214       0.471137291993907        2.26138963960968     
 -0.173419633505222      -1.068218982115254E-002 -0.632316638571752     
  0.527342620529442      -0.967403075090345       0.272814297811486     
  0.136659696068808       0.967809112399134      -0.894166555077706     
  0.397124450072021       -1.05757330891165        1.18774400240566     
  0.713678039012816       -1.03156609036052       2.150905873727681E-002
  -3.05325610762814        1.13725286883246       -1.06749338338516     
 -0.553540518832958      -0.510919118961994       0.492004892470130     
  0.160251823217124      -9.977342456571177E-002 -0.293038651269378     
  -1.04075335168020       0.101589620758147       0.162770446370836     
 -0.468760869098512      -0.314128315893844       -4.04462523265593     
  0.240463865010944       0.257781682230196      -0.438688685800853     
   1.24491731776753      -7.316052850068622E-002 -4.293385060776720E-003
  0.134880108341994       0.193354408704270      -0.488224675445799     
  0.153046786670804      -0.627021795152984      -0.404594009054591     
 -0.624583062747847       0.288910412455263      -0.294599656197772     
 -0.122717303609050       0.147902083982509      -0.129928853714024     
  -1.11123426763758       0.667393002777684       0.159344280444064     
  0.460159532434053      -0.507479217290952      -0.591024002248362     
  0.263214191687794      -0.232740662626310      -0.437401096735710     
  0.470978700668872       0.174572609699818       0.231678801566251     
  -1.02550157584462      -0.561740596596160      -0.274152511936070     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -25.6256271870438       -21.8898891516902       -18.5352582746049     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -12.2062659940711       -23.4052994099247       -17.1460758442925     
**************************************************
     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
--------------------------------------------------
  7.153602996712113E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.10314433812600       4.828235558300414E-002  0.184005151887759     
  2.845451564559522E-002   7.83751847173503       0.252309828613703     
 -2.417952031749395E-002 -2.496942843660040E-002   8.10538313005275     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.98142874879875        4.71522078927626        4.54178140708480     
  0.778986396908480        4.50662513056211        4.22424934247325     
   5.01921546428358       0.557793374646103        4.32565271905560     
   4.89717982561460        4.85462351390774       0.630441642385597     
   1.06088924194148       0.665175233401011        4.16405202457712     
  0.925179396889561        4.66812235943602       0.173899931151732     
   5.03712171054656       0.639908238914086        8.16072251075994     
  0.685822167958336       0.698770866909963       0.248460051626536     
   7.08557543013483        6.64175168599376        6.52376323487159     
   2.93044801079129        6.49734923890928        6.47927596944883     
   7.03993816737270        2.52205292041903        6.45401276333834     
   2.87982156338353        2.57634331774436        6.37495575346126     
   6.89350414621776        6.63870566859751        2.46634384084131     
   2.79756888040619        6.48270234877600        2.42344574374016     
   6.95071901383595        2.68279760199187        2.20445465032788     
   2.88979443584475        2.51360729304968        2.16010923973131     
   6.74443200842757        6.70215065980100        4.48442521293845     
   6.76170438255704        4.56088292651060        6.06244753525207     
   5.00645594109433        6.62459622121035        6.09360601225535     
   2.68313429290083        6.26962984508354        4.55302461273577     
   3.19846120046210        4.57957406949791        6.78302363263092     
  0.873600963353382        6.15489357282668        6.67840840808810     
   7.20487486147974        2.42662981430577        4.13027043681328     
   7.28557567981605       0.654314221658361        6.71841719529685     
   5.39910958978697        1.79870562462149        6.29992392398009     
   2.78271009089835        2.92351576919368        4.21267747313390     
   2.64551967895033       0.589647200852050        6.03368747199026     
  0.960776442764625        2.80820717977978        6.46096246292215     
   6.93530173700186        6.33684798973368       0.783235402439963     
   6.85986531791173        4.65308599736324        2.78871341207880     
   4.71764864827878        6.43653492528710        2.60304815350350     
   3.11543845734469        6.84320451499794       0.455991661622871     
   2.64646546310367        4.70055296242000        2.01513540415284     
  0.945453305900939        6.64774651765204        2.44244783036685     
   6.78336824717752        2.97523975834499       0.392379409946624     
   6.92370142943810       0.711796291327723        1.85418827144348     
   4.71114440540694        2.95761725687123        2.59990472168065     
   3.20061311662005        2.29929347928645       0.317652685269597     
   2.81192742094510       0.686365433001257        2.57211585924053     
   1.02885415701167        2.55225117441070        2.00776568340264     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.565426658330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.253177534374906      -0.538325896580650      -0.760699770806018     
  2.049979302757377E-003 -0.328941093309822      -3.656751276769074E-002
 -0.489287206815026       0.700111384582061       -1.05143586315945     
 -0.485673068689323       -1.29763077196547       0.321274167427001     
 -1.525893017892519E-002  0.349501089334070      -4.238188240487526E-002
  9.851859138156016E-002  -1.17458177695955       0.744854017684246     
  -1.03119775036857       4.494760300411426E-002  0.959116714543345     
   2.04565297328665      -8.772987723572560E-002 -7.664952353066169E-002
 -0.752034011439481       -2.08434471942099      -0.649570712381677     
 -1.857589065615440E-002  0.158144408574530       0.290144834710597     
   1.71557348056265        2.27126852827617      -0.762936841310085     
  0.638086765317847       0.253644916182306      -0.422108243535612     
  0.154692111824996      -0.903308544326584        4.51816146664475     
  0.941022342827950        1.42417336562365       0.542933857767011     
 -0.426099933146254       0.627017908044164        2.53754499804910     
   1.11323517374460        1.64594613530739        1.86079164939530     
   1.62943419671641        1.26455379992784       -1.43728025878385     
  0.538428530546420      -0.800458765266410       0.724728730754806     
 -0.667429109659081       0.805707483668255        2.19748992065621     
 -0.296770769787709      -0.207130312587740       -1.00402804091497     
  0.474374890221192      -0.208701937917653       0.317638820823045     
 -0.232607115960819       0.742172743815504      -0.591595016183772     
  0.315355781877250      -0.951932203176845       0.703799531992416     
   1.51931009942681      -0.796177161221809       0.485845167709501     
  -3.49904621365134        1.37585916822247       -1.02610151930010     
  -1.04676753197323      -0.315202350683285       0.796264173209939     
  0.192998152910916      -2.023282978648712E-002 -0.270957732655788     
  -2.05541659811218       0.213947607516400       0.299521417460243     
 -0.263105419910798      -0.451754297100305       -4.63147388325886     
  0.628679616143773       8.661570329433710E-002 -0.355253188761928     
  0.518879387625731      -1.079439545690301E-003 -0.180278458768665     
  0.178173143296686       8.399667175775175E-002 -0.466639574859124     
 -6.487709906024549E-003  -1.38362665285074      -0.655015066841714     
  -1.04764039481886       0.271235022715495      -0.265355016461057     
 -2.209449561287494E-002  0.293899915796238      -0.729420292716433     
 -0.783590414404038       0.261638315999606       6.472710622679174E-002
  0.460658102759169      -0.540771908240292       -1.04374429406573     
  0.226656094488052      -0.177620242774723      -0.611288030563477     
  0.698813332549609      -0.428108826680297       0.231096151964706     
 -0.714028861849548      -0.188210068418818      -0.536587567386674     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -27.4691342440770       -18.7150450036437       -18.9973662650760     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -15.1804900264675       -20.7841192815784       -17.8623663793372     
**************************************************
     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
--------------------------------------------------
  7.366669170698570E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.09958569737096       6.351749809256688E-002  0.178857160478354     
  2.843275935004441E-002   7.82947708289893       0.249547852738271     
 -2.418785437660695E-002 -2.497803475673624E-002   8.10817684726679     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.96340905134173        4.72333468261047        4.53221341243269     
  0.773235477525898        4.50096206998243        4.21417586133802     
   5.02594492816651       0.553021382641528        4.32669151873314     
   4.91108525668824        4.85307100115752       0.622346532614460     
   1.03348213222917       0.663453089376824        4.17467199380997     
  0.912263795372511        4.65083383743219       0.176073739902872     
   5.03955766419257       0.643164960743099        8.18790458232058     
  0.688285575343902       0.707664844949445       0.268570822533662     
   7.08830405560739        6.64702168959986        6.52225379301650     
   2.93744118827774        6.54336595681712        6.44610554336731     
   7.04472696580688        2.56900021502338        6.47005576235545     
   2.87742123975648        2.57648046217302        6.39693934727246     
   6.89233316661246        6.62211095519035        2.50846291252622     
   2.78927736074716        6.48759741641552        2.43336161557685     
   6.96635780006591        2.68769160024771        2.17537288121470     
   2.89155002040000        2.54838031081527        2.16565642952311     
   6.77409296142524        6.68870114221334        4.48280231258051     
   6.75675313255721        4.53683233375886        6.03196077904175     
   5.03029437771763        6.59575659340996        6.14764113975149     
   2.68237578685739        6.35745419231142        4.57238161565207     
   3.21740494906742        4.53661074510951        6.76743723497979     
  0.912775563624442        6.18176424328095        6.67572312101272     
   7.23491316982067        2.42550348209201        4.15525291888239     
   7.25440021961845       0.657277808707898        6.71692142006997     
   5.37423494276062        1.79365163967281        6.29070641777230     
   2.88000942592504        2.93028868090544        4.21836617573695     
   2.64140238788360       0.615930117703671        6.05899482235149     
   1.00429412801878        2.80366610282905        6.45592691044880     
   6.87753988637460        6.36985699983189       0.745550396782405     
   6.82429054418974        4.65981285785992        2.74673388576391     
   4.75650344892374        6.44241010642698        2.64565388002334     
   3.12929441441660        6.85353685824843       0.455395752321701     
   2.61047085417005        4.76636971376444        2.07464444259645     
  0.939440268029650        6.67849701492861        2.42517172108520     
   6.79689911319246        2.99846436305427       0.397658211928749     
   6.85278124421137       0.751803917338867        1.86858330079218     
   4.71733202792571        2.98954843413717        2.58805084033404     
   3.18114630609598        2.32343078500368       0.331793669981900     
   2.76987383015860       0.711571761835228        2.56029133230877     
  0.988172950670975        2.52681938386286        2.08447960846103     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.543619606302     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.390580427687256      -0.832544984811138      -0.653089282403820     
  1.000390568471999E-002 -0.527243005125913       9.721429228179899E-003
 -0.565843418032592       0.899528388208311      -0.840086406440090     
 -0.524022764367901       -1.04138705509853       0.275075745657971     
  8.905224426596295E-002  0.500499843930896      -0.110505716015566     
  0.286503796108229      -0.643242014337752       0.371453676733764     
 -0.992449834215111      -1.837425030960563E-003  0.651609590634160     
   1.84286584585453      -0.332731938647022      -0.101311296493618     
 -0.645067907561490       -2.06234739187002      -0.356589621302241     
  6.230515974319986E-002 -0.519389361789576        1.06242797922721     
  0.968360761572140        1.31199154834711       -1.11818112816400     
   1.24801430354214       0.273685626018955      -0.603235239154506     
  6.847000129549261E-002 -0.628662712079608        2.32785709298623     
   1.32568645566198        2.64631058195856       0.525241261123245     
 -0.569673100229982       0.677323299874920        3.56424993055515     
   1.01940517363560        1.18888955468794        2.14791387872567     
   1.61765093334547        1.20980133125137       -1.17780710734644     
  0.795121890447110      -0.641035863993651       0.862585449244453     
 -0.783080704204586       0.980178660381875        1.73253932476014     
 -0.262473025438131      -0.453864020717501       -1.20423511259710     
  0.362189597014848       0.173310876176823       0.271014634257678     
 -0.500694321066208       0.335236846984691      -0.277730049823879     
  0.179507300726774      -0.772852947398721       0.405550920602165     
   1.77461361866156      -0.282966298239855       0.643352668869417     
  -3.02962974357937        1.59302518660127      -0.766659388903426     
  -1.36895763290067      -0.136724352387548       0.912798162267031     
  0.149822497347607       0.249663902505673      -0.258354038408313     
  -2.54600304994217       0.368072356053860       0.389687780328085     
 -9.033577139518453E-002 -0.285244303779872       -3.03146015608785     
  0.947426076502835      -3.744854164178810E-002 -0.200705914381123     
 -4.499358541081164E-002  5.511128950499374E-002 -0.257188924357466     
  0.204580060282092      -6.085294401874498E-002 -0.472387193390727     
 -0.161935101814113       -2.39154992133871      -0.835414929543271     
  -1.33471257638586       0.201935946677197      -0.238680923034372     
  9.771530022996257E-002  0.400515707910895       -1.24816715848806     
 -0.442744524080945      -0.272389420430913       4.234182087076196E-002
  0.461044945723424      -0.467195253497520       -1.28112585455933     
  0.100775015474696      -0.107212692122729      -0.644239590440978     
  0.896745001929277      -0.752950667738904       0.224544173492453     
 -0.239139642387751       0.192804616001660      -0.761372417316389     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -32.8958662316821       -13.5337682456887       -28.6248931696698     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -18.1375308442993       -19.2461879748319       -18.0987272534888     
**************************************************
     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
--------------------------------------------------
  7.366669170698570E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.25827151048696      -0.286012699709632       9.377521425164251E-002
  3.037812066771406E-002   7.81967714995032      -0.417377380054865     
 -2.406834409551768E-002 -2.485462025707245E-002   8.06811498477624     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.54226428381532        3.77305316665283        2.73247757402975     
  0.520735011770248        3.57944307871214        2.79601199771668     
   4.42419911754522        7.48689597648042        2.32480803698185     
   4.30038600658522        3.71919425291994        6.87825022695312     
  0.360634938426693        7.62921705681063        2.49896211358672     
  0.210178120355113        3.68165827127886        6.79933846469954     
   4.57622740815485        7.63392607460998        6.74113516789020     
  0.512965185674609        7.48934458903611        6.46047023608299     
   6.50801290585218        5.24623013539346        4.59360483193789     
   2.60286729729193        5.64387199770845        4.58933699681991     
   6.78940528367225        1.59695443294803        4.97256908016585     
   2.57919003171029        1.58467079562030        4.80164951831051     
   6.39265328508468        5.37675112135032       0.531148216298470     
   2.44980874127519        5.82441472903965       0.449384583713488     
   6.72291643011372        1.40078555580558       0.872320645172825     
   2.42904798441936        1.98791628684331       0.901920906908467     
   7.04908693513497        5.64580510917427        2.88312108367176     
   6.33433970691785        3.49078058516583        4.32017087510242     
   4.70461662454534        5.89577325839084        4.06162457492630     
   2.17212545534655        5.94243540715449        2.52996523737758     
   2.70516423919002        3.70309129174912        4.57040456131053     
  0.609139694325667        5.42631942672668        5.15632491475992     
   6.53058741055715        1.21717043751065        2.78947672046035     
   7.34800059622128      -6.019504511995684E-002   4.98036362600454     
   4.72834735466465        1.38465276629047        5.26297009189637     
   2.62376732178117        1.56955043265897        2.91278915965584     
   2.17870488828596        7.63177710430388        4.51086618243014     
  0.250525595965760        2.34268539330565        4.56795185225871     
   6.01537677789766        5.36883972918023        6.42997045102828     
   6.82211356948389        3.53955527910515       0.707787707481169     
   4.51616350990674        5.18564500207503        1.00230972562619     
   2.81392536019675        5.74733073491351        6.60342348585366     
   2.11933733251856        3.72422837305114       0.965067375663381     
  2.207411045292429E-002   5.81763401020733       0.146469592862538     
   6.93145563662676        1.11314900584387        7.00269784632938     
   6.08331788473169        7.11204064924720       0.523372322820331     
   4.60118821841129        1.91647693487341       0.642868101885537     
   2.16083066821412        1.92006877436476        7.00985057490847     
   2.59100347186511       0.103817326464952       0.462589573499414     
  0.192895713652966        1.53060921931636        1.21180807521019     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.962912788877     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -5.758705527830482E-002  -1.84701749834612       0.480795831949623     
 -0.981898843112153        1.93665013288868      -0.504513095601440     
  0.565398374073945       0.715812848653530       0.794852976256366     
 -0.152894694676880       -1.12444125103175      -0.346326263147823     
 -0.243181186481940      -0.188217637194971       0.288461062706252     
  0.865004670844970       0.425877654215967       0.517871865919836     
  0.136834427022058       0.605627952203684       -1.40840437286045     
  5.868269050284419E-002  0.352058983873253      -0.120257922415597     
  0.964433755361108        3.12380008689160       0.468739220622612     
  -1.06644106811650       0.570308476019195      -0.194743034084834     
  -3.13082648533336      -0.200443665779100       -1.08958149920742     
  0.302193850347246        2.19522914134293        1.28274916211599     
   2.00503165770841       -1.50781189090923       0.483754797851874     
 -0.644007376599051      -0.428549421544262        1.44624587251421     
  -2.17547519379944       0.966036987319767       0.676314880040455     
  0.412322617514383       -3.73047333144996       -1.30687921277645     
  0.115393882073753       -1.00140856674636      -0.644662216674400     
 -4.433659607234317E-002  -2.14884803653253       0.547268926625752     
  -1.54589431948639       2.956156308743207E-002 -2.068266218573633E-002
  0.387955181793543      -0.248317495867655       -1.45122410760160     
  0.978271167523653      -0.361496580349017      -3.184621673085271E-002
 -0.780682412022612      -0.279817914707163      -0.129937920342898     
  -1.13960562588236       0.269478998869738       0.420931997933322     
  0.110767112154868       -2.59981644679703       6.933859570568801E-002
 -8.757530129518683E-002  4.431332198205549E-002  0.222493357374998     
  0.152105395890676       0.170422212107978       -1.46551433001704     
  3.088907057863056E-002 -0.745428126055234       0.624268089869332     
   1.64508264747070      -4.156023927363890E-002   1.11042651727606     
 -0.337414682384811      -0.505428335057361       0.365019750032781     
 -0.124733057053945       -1.11917080214893      -0.149986422669247     
  -1.07447755339144       0.533615040477285       -1.09725048716041     
  0.787231591170487      -0.787195065148509        1.33405073108544     
  9.958535042941657E-002   2.42661512962020      -0.495050360022621     
   2.06334069688995       0.869731627801155      -0.642279712706395     
  0.102724363649361        1.43077778241979       0.754210638861311     
 -0.510167357190829        3.35820331971131      -0.185587476477865     
  0.520846938904370       2.953888480937553E-002 -0.213209858846420     
 -0.252052636336641        1.30414823970514       -1.18031201985992     
  1.010287132920516E-004  -2.53898045358531        1.31490707151148     
   2.04040082821235       3.746456012438791E-002 -0.516491164843742     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -43.9470309734483        12.6276363035756       -40.1864604165813     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   20.2576177040636        25.4760142558965       -4.73162047061927     
**************************************************
     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
--------------------------------------------------
  7.366669170698570E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26184024836835      -0.308053719821085       7.866426698722567E-002
  3.028697694627699E-002   7.80768326766865      -0.401745766028638     
 -2.407382975172448E-002 -2.486028512131991E-002   8.06995386928170     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.53546727775048        3.74515147964138        2.72084047161537     
  0.515780556194936        3.59702474676306        2.77388356243495     
   4.43293855411049        7.47016370027375        2.32616914348855     
   4.29938655604427        3.69914693126268        6.88503138294278     
  0.373118717288433        7.60444888590315        2.51920302784101     
  0.203869341775511        3.66804632074064        6.78054264764880     
   4.54298204607378      -0.181110912543951        7.15962394657201     
  0.529300527210968        7.47850894915382        6.46281562522619     
   6.49757171968985        5.24308050546410        4.58948727873982     
   2.60643688895930        5.65791427047786        4.58064888143688     
   6.78159433494644        1.59934684053653        4.93602868005967     
   2.57847942026123        1.58484081183184        4.77116818707474     
   6.41012509272665        5.32323091980703       0.514180643033782     
   2.48736181273995        5.80630713575771       0.470789945671345     
   6.72464190020106        1.37361410486369       0.862012347582527     
   2.44856449252605        1.95825911552431       0.946414266612787     
   6.99025064050155        5.68140803488036        2.81894896954649     
   6.25853875842073        3.45640499304661        4.28582678582908     
   4.63866159809902        5.91561855036478        4.05588080353505     
   2.15602974061924        5.86656109744004        2.51036740521988     
   2.75441765512043        3.61642030361653        4.58242162029347     
  0.655448058094079        5.39871356142038        5.17904439385820     
   6.49484366912835        1.16367777308534        2.81319952525845     
   7.34891543574121      -6.672041275824443E-002   4.88176318524487     
   4.75752587231860        1.42613625116340        5.31869605981965     
   2.60753682532531        1.56182821673994        2.91133082700449     
   2.19489800169174        7.61477914189011        4.52634270959952     
  0.255837705912779        2.29270497699073        4.58758316688521     
   6.00399468864477        5.32725638056894        6.39750478943395     
   6.81815988915018        3.50082689128013       0.643887075214175     
   4.52663280000305        5.14911369465498        1.01973576384171     
   2.79128282930355        5.75405374378608        6.55402186803959     
   2.16211536250886        3.72833036536832       0.922358034955011     
   8.27631542265261        5.47745054861573       0.207955976886884     
   6.93758971338540        1.07633133765835        6.97420192325464     
   6.09225924661153        7.08613077291514       0.524767277014480     
   4.64708478761310        1.87651711733279       0.631880315570712     
   2.13521001513976        1.89921302377520        7.00776140741207     
   2.56143101923650       5.062061556143742E-002  0.415213096097990     
  0.171466062571594        1.48507093713173        1.23732143526781     
==================================================
     Total energy (eV)
--------------------------------------------------
  -320.952287208340     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.247389523508866       -1.77420242742569       0.604159356853588     
 -0.730981872697735        1.45687521308371      -0.195747117219949     
  0.934806642958916       0.475785975411729       0.634281391046335     
 -0.432558873031674       -1.17407550779181      -0.539955230320198     
 -0.330946330017743      -0.133750834349928       6.348754945019801E-002
   1.11785689877891       0.298084828326296       0.669139890751121     
  0.157960408129565       0.503535556118594       -1.52210171052417     
  7.607784078019969E-002  0.424578522692418       3.097661572467231E-002
  0.683720882976073        2.56559556971436      -0.364319559099356     
 -0.824426251135122      -0.166699371119281      -8.877465705634424E-002
  -3.16171397038959      -0.857007768657174      -0.924035864922015     
  0.327770701952543        2.24115746600305        1.84699089961171     
   1.69705748030326      -0.516961047180408       0.650287913355227     
 -0.715157780271807      -0.569493704463538       0.961215087387677     
  -2.40561258194450       0.737498726132385       0.555703464613532     
  9.031929322553961E-002  -3.26333028304764       -2.15859481906598     
 -1.609884484399470E-002  -1.49262961828278       8.148808111947328E-002
  0.647896655476934       -1.09164301741286       0.662957755514139     
  -1.24754642970990      -0.201095837428594       0.163912657234648     
  0.236845619349396      -0.100283403758752      -0.692098532178530     
  0.698580379547476       0.326322747598958      -9.610439612000216E-002
 -0.954725842785614      -0.243022761235712      -0.709795335339427     
  -1.05360477863260       0.615683473302890       3.431375938861201E-002
 -0.151166405892894       -2.70039897209029       0.845887126510753     
 -0.286398697555959      -0.108986381105309       0.113566383751783     
  0.207802340251766       6.007453342685391E-002  -1.87535699363573     
 -3.843393166165045E-002 -0.508547823724723       0.328918955623865     
   1.74018093518576       0.861134258096197       0.359119621939814     
 -0.216696529384423      -0.382848272540646       0.452716803658080     
 -1.306891872721278E-002  -1.37734131211635       6.922260698955354E-002
 -0.809582787260720       0.720992687708569       -1.38128345590035     
   1.12991764012196      -0.851535170752293        1.40931504271096     
 -3.522458152618678E-002   1.53937608221113      -0.181142935008398     
   1.90112014064910       0.869358892539127      -0.656619285361277     
  0.240287974791208        1.35311611280698       0.762627626313845     
 -0.491853082811350        2.83074144606774      -0.325341655046806     
  0.192059778001183      -7.919274136234455E-002 -7.210005773026251E-002
 -0.134550500914219        1.19916053036214      -0.803295256503025     
  3.498407152515063E-002  -1.82934080654462        1.77148445654260     
   2.18703697333647       0.348594488772091      -0.478533450070470     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -41.8029051235147        6.45387091291777       -42.2513891691081     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   23.5682943166566        23.4348185098165      -7.408507518481931E-002
**************************************************
     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
--------------------------------------------------
  7.366669170698570E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26463288507873      -0.327910980545335       6.584550822042684E-002
  3.019269000094571E-002   7.79575936138706      -0.384968676214059     
 -2.407730694825334E-002 -2.486387591256485E-002   8.07111948422041     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.52491810425442        3.71604295770530        2.71222678751456     
  0.508929387180116        3.61704244289764        2.75101752289543     
   4.44514327294091        7.45618953870635        2.32964030528586     
   4.29932637360061        3.67940782178544        6.89234537780271     
  0.384137044614093        7.57948382592905        2.53999927849765     
  0.198924012922787        3.65494850463107        6.76246134338119     
   4.53931259008729      -0.173356546221971        7.15759533317001     
  0.546244308385772        7.46785167161539        6.46582637202332     
   6.48907873789962        5.25432194192960        4.58749427843015     
   2.60708528940087        5.67276116325141        4.57190310154555     
   6.76043576574484        1.60039864189290        4.89680747701504     
   2.58031392086422        1.59692925204341        4.74871565069588     
   6.43413255066435        5.27147916378579       0.502291998849075     
   2.51851987912926        5.78583489171514       0.496047423203361     
   6.71467067519447        1.34941900910668       0.853052193419097     
   2.46653213479561        1.91791491079866       0.982709718226943     
   6.92837730589279        5.69772098330642        2.75146889386711     
   6.18793513932910        3.40540841441972        4.26625954860842     
   4.55250916818823        5.93690353818201        4.05846775190863     
   2.14955392958523        5.79207995742670        2.49214696957821     
   2.81099891160600        3.53028931896695        4.59377365675637     
  0.690438364028431        5.36897874135375        5.19079709591497     
   6.44269562130860        1.12405899354172        2.83941798162838     
   7.34167167684241      -0.121576326828406        4.80176732851917     
   4.78683802897260        1.46664115702998        5.37570878421933     
   2.59537954413205        1.55436092984381        2.88547005020887     
   2.21222473816367        7.59291729796958        4.54929850738804     
  0.294700298476090        2.25774511516155        4.61718435337077     
   5.98815749954414        5.27947502063585        6.37532651570767     
   6.81895829554776        3.44369918492818       0.581304125658733     
   4.53710461692534        5.12581196995070        1.01073045563119     
   2.78137625240108        5.75092864024047        6.51813752259908     
   2.20733838870326        3.74610446301143       0.883772644320937     
  2.266673574935815E-002   5.76582949205303       0.102027873450966     
   6.94975490661769        1.06380166138656        6.95800898380582     
   6.09203879861907        7.10076727200672       0.522865189642739     
   4.68967139860662        1.83488956371579       0.616289945534649     
   2.10673174952559        1.90037281305059        6.98737939249166     
   2.53057160233946      -2.166368104448241E-002  0.402876287608787     
  0.189687519951365        1.44733676039890        1.25399294854503     
==================================================
     Total energy (eV)
--------------------------------------------------
  -321.359665223907     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.466565037408116       -1.58125085023270       0.505884341950307     
 -0.400205847376339       0.949816755398667      -6.181389763768950E-002
   1.04455523363060       0.350078055780842       0.426909062962062     
 -0.745278803663833       -1.25460910521897      -0.682332053902323     
 -0.292536096957787      -4.012227366354358E-002 -0.135439426743202     
   1.38387634030233      -2.218233709051159E-002  0.752340206004418     
  0.151641089647230       0.358926623410097       -1.64255307358721     
  5.521153781746848E-002  0.636333724904462       6.734389664031847E-002
  0.382029059844044        1.85750063893742       -1.03883818459070     
 -0.735803980590440      -0.658940261854791       0.118888305483410     
  -2.30209217793907       -1.63828172883082      -0.712476867775992     
  0.142815225476515        1.82317838008419        2.05107734115714     
   1.32163051773972       0.694646112454525       0.745143752801316     
 -0.762606631641532      -0.665831018806729       0.490102761376003     
  -1.82755080027966       0.419393833531738       0.483717623763934     
 -0.385372644959503       -2.31414706154608       -2.95348382674982     
 -0.114323491977043       -1.85153564525635       0.620053543407620     
   1.27508634373448       0.287388466662207       0.778586886150575     
 -0.739976157343592      -0.537358732838647       0.360180060717936     
  3.101048784747334E-002 -6.329386543589903E-003  0.147491594862103     
  0.528660355998037        1.00084169344545      -0.186532757181292     
 -0.973212756389193      -0.164129743670668       -1.23451708243939     
 -0.803689344547178       0.919741914370572      -0.378411209013107     
 -0.498463321936328       -2.12994678278952        1.58595377207423     
 -0.445141229682466      -0.341953102317691       8.311060338393661E-004
  0.360371170204245      -0.107705795170935       -1.37255157473286     
 -0.109187819944887      -2.590471985936324E-002  2.783429898876814E-002
  0.934538276583450        1.12295017634537      -0.220858975591249     
 -2.916043991297360E-002 -0.166534570309972       0.416267764611690     
  3.807750185084030E-002  -1.20726480363928       0.329859074705286     
 -0.598758738936524       0.789059527172766       -1.37256405313677     
   1.36976448821079      -0.802168667520461        1.18471444287187     
 -0.107321512855035       0.610309722316983       0.139199139051681     
   1.63447880706294       0.765189597533636      -0.472110127118456     
  0.337866102390367        1.14654166738242       0.700768700890723     
 -0.254583857589784        1.70877250589814      -0.445065991201266     
 -0.117143960400945      -0.120866457853479       5.898014825493055E-002
  7.411753692255554E-002  0.834017948095532      -0.539413553498368     
  0.270054371831217       -1.29799045668740        1.91998479017558     
   1.38181377168824       0.667617715236180      -0.454468176517122     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -50.0440903547306       -5.65220733491397       -40.0793393017099     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   26.5320752910979        21.6239039985340        3.88917301064324     
**************************************************
     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
--------------------------------------------------
  7.366669170698570E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26988262070161      -0.368337586172763       1.685947246229627E-002
  2.960013583727388E-002   7.82456582630809      -0.149446354577318     
 -2.403551661905674E-002 -2.482072035690887E-002   8.05711066086234     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   4.45778457001281        3.46876875147440        2.68545550947395     
  0.297074670057986        3.95360209018224        2.55087635563435     
   4.69057717928527        7.50950710367695        2.45905092605616     
   4.25845038221567        3.55955244921848        6.90637907534631     
  0.469883664002961        7.48342224004787        2.85967179788675     
  0.217810818034872        3.60278966281280        6.54523457339751     
   4.48273965966731      -0.162514722315042        6.92929887926879     
  0.655019583823737        7.70408823778624        6.55235555901853     
   6.35691172919801        5.45642304239080        4.58929222793564     
   2.43703008578060        5.61883575376601        4.70958362922609     
   6.39329010830059        1.52150728184019        4.72822254996514     
   2.45069222892084        2.01576926999515        4.83389497207666     
   6.68065194728498        5.36906266169913       0.510130791538992     
   2.54112226930740        5.33521216239974       0.692932382728020     
   6.66266342990649        1.51843481159385       0.755679468195553     
   2.29635148893682        1.47594304123361       0.594958762822009     
   7.16598413239278        5.44512637077396        2.46838884541299     
   6.59281684773040        3.58722452299502        4.57912867867214     
   4.60540606650346        6.10131743324635        4.29808997867493     
   2.09535031051062        5.67112110798000        2.52963948425431     
   2.96568497195508        3.88168727869747        4.88530643304430     
  0.433955122707150        5.50047395161385        4.67392503503402     
   6.00704401452684        1.78442740574954        2.63033558331431     
   7.02985836444572      -0.184803841779967        5.06923708508898     
   4.45882856255030        1.58363913808717        5.25817343944802     
   3.17447007899225        1.74438445155373        3.25968212457475     
   1.93243765710839        7.53271726415493        4.68176647615985     
  0.220579609070114        2.25505487795594        4.26157206371319     
   6.32917391335776        5.39831748262311        6.79291340548971     
   7.05423041068373        3.49695306656326       0.865435264390900     
   4.69370074262481        4.99361274192087       0.966245289260560     
   2.77472993130224        5.74902677030590        6.77031566458525     
   2.34061322088585        3.40228246338624       0.702208554095183     
  0.435688637126637        5.81588693428129       0.118656773249613     
   7.21037038497507        1.46913001055206        6.95273418611600     
   6.30940588866244        7.30598756117706       0.615203655507436     
   4.21072217493508        1.84421164421616       0.393778810942597     
   2.10471292936991        1.87130863058388        6.68854549334039     
   2.92372405426973        7.47122866031005        1.05129229763546     
  0.559930379142824        1.38152572360329        1.35526585846201     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.575814995886     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.535725886384724       0.639857129622295       0.421394384510552     
  0.295870309664860       -1.27552932792275        1.22039334408701     
 -0.505234199898030       0.248896601335597       0.283329169473520     
  0.686529028724803       0.848948565892537      -6.137281981181885E-002
  0.226369804033566        1.10676933556148      -0.543151375294105     
 -2.199615843955890E-002   2.15284745391746      -0.385806541496624     
  0.645420254860428       -1.31827179223014      -0.309771014778804     
  -2.26691170887398       -1.56102012979484       0.290570780192168     
   2.02936387676929       0.609769209820902       0.955263773676979     
 -0.335197939938772        2.04440530067229      -0.345039303903222     
   1.78601899038162        1.97529849000440      -0.333682070416268     
 -0.383591203674635       -1.97636868088187      -0.391524686061505     
  0.823500406865216       0.429703446873767        1.39728017648036     
 -0.797550301145775        2.59288277413612      -0.200117018611467     
  0.750260119272145       4.133142930402426E-002  0.554038143976910     
  0.953631091015714       0.919308332099136        2.63728472522879     
  -1.16604120443216       0.897646328473947      -8.088704351947749E-002
  -1.53789357327500       -1.10790687720849       0.501109565053188     
  -1.09932183204251      -0.349836052949984       0.319024407532757     
  0.462242784856748       -1.52067987011044       0.725537556065419     
 -0.136856891110006      -0.986862761855177      -0.337245443566545     
  0.447988269551385      -0.498297117998381       0.874182000188756     
  0.496844431880442       -1.66646315547901      -0.281398232128130     
 -0.785450580086832       -2.06208536785006      -0.940665472074706     
   1.31093501562571      -0.610314207674021        1.58869569662823     
  -1.04500097152596      -0.665386085096961       -2.40438766289698     
   1.38092774117170       0.662350783338400       0.304937149539967     
  0.947646885905131      -0.335255214187906       0.979814057265673     
 -0.839601043876570      -0.513515821598428      -0.739527106074360     
 -0.809279224543496       -1.14371582073576       -1.87363095073258     
 -6.596865494805747E-002  0.717019361030587      -0.686390875445882     
  0.621434769637944      -3.128184175417261E-003  0.217401905415611     
 -0.765197090433292        1.39398541351814       0.297134110772986     
 -0.333003686199988       0.132810344846781      -4.479349460942232E-002
 -0.895289589992105      -7.660245481868870E-002  0.566584952672027     
 -0.561595721210598        1.05438143882786      -0.196258011865473     
   1.22152135113060       -1.07144186111877      -0.449404492646299     
 -0.777598598495001      -0.306223958868541      -0.420493928387481     
 -0.632931059403533       0.567502854086530       -2.08127678975542     
  0.118215974708712       1.348248612128833E-002  -1.00189163779336     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -38.5961030520560      -0.779791091806249        6.81399210036497     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   31.2362917799396        7.42795835240814        13.3818794454527     
**************************************************
     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
--------------------------------------------------
  7.291681241896412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.26878069692774      -8.566506943934335E-002  5.824781941364209E-002
  2.955224279710513E-002   8.06153471622856       0.163809264061130     
 -2.357136715774965E-002 -2.434140783950506E-002   7.90151993074253     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.89049830464114        4.40586724747758        2.42273367683177     
   7.73810680451223        3.80480353831953        2.12450460413593     
   3.23256779092980       0.160703164435136        1.88863133165510     
   3.49554168776003        3.85156271477482        6.45955546646652     
   7.54482312187324        7.74787009571943        2.15069621211835     
   7.73288535861317        3.87655004503111        5.81398858209893     
   3.51557416400019       5.162218084640930E-003   6.12488514443877     
   7.87083756291663      -2.263022187546638E-002   5.88400398833668     
   5.57395788200417        5.94459077809676        4.53668058114823     
   1.56413457464234        6.07655920779123        4.31192038385478     
   5.52898379473987        1.66809817998528        3.89265163853377     
   1.82972416761398        1.86761558149173        3.93588743680282     
   5.65839048975327        5.97790788823343       0.326412875871599     
   1.44815261699823        5.89767034090821       0.268458195680260     
   5.75308957448403        1.85662635703941        7.92166994132302     
   1.35563448978754        2.02132030612540       0.181403308772235     
   5.16973106464681        6.17056878284073        2.13866433754177     
   6.18312934273284        3.95444201870235        3.98298811388132     
   3.66673730997886        5.60059647575801        4.76954367849884     
   1.80751624331112        6.43787974636670        2.30252489261256     
   1.18153707936054        4.02621596628776        3.72995823083554     
   7.24040892856044        6.35285991105382        3.74805395871516     
   5.95322354812056        1.75763346612565        2.10949797419104     
   5.36808437117820        7.79743223434267        4.78810198212413     
   3.62344230900315        2.18070700477394        3.58528590415666     
   1.02920245866292        1.52559498531092        2.15679014893899     
   2.08052834000909        7.85840228118166        4.53648456384962     
   7.67556008174389        1.74962088346950        4.51470644667488     
   5.79688449307191        5.43671865014756        6.42985596189033     
   5.08460424028794        3.62550875293849       0.454970464590617     
   3.18476137164884        6.28681064539594        7.78376880718169     
   1.13733484530935        5.89735555730661        6.27459206111870     
   1.86056043811428        3.98400280717719       0.683618602549934     
   7.75565428711201        5.46613404313562       0.663666757228637     
   5.31605820533980        1.95470212018113        5.87610049908705     
   6.04441209225123        7.86973210952423        7.89877819419464     
   3.30548703850616        1.56983724979546       0.197986060332303     
   1.86364099698030        2.22032692959977        5.87643389121153     
   1.01060681087828       0.142442651236327        7.78045093202823     
   7.81409473392552        2.36632647561210        7.66434139675304     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.228278961993     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -2.09900954473050       -1.60896924452980      -6.812863857916610E-003
  0.456964961766767       -1.31470638343411       0.979202933310994     
  0.455683172216766       -1.04727049026197       0.493787127943485     
  0.724787831782921       0.275749449501148       0.174098262288783     
  0.589750061259752       0.923905574339469       -1.14084085552202     
 -9.384815815013077E-002 -0.596283029969782      -0.152404862720710     
  0.533153034879212       0.107361293825422       0.277628942663093     
 -0.830641006387425       0.111164051018659       0.644050983696321     
 -8.758958868660274E-002  1.766363285322536E-002 -0.773625483837078     
  0.653213515646666       -1.59941880309211       -1.24416437891320     
   1.04028795292612        1.30001896110416        2.76393649393053     
  -3.46391676290121        1.57656724986075        1.14401314769760     
  0.242181577490809      -0.602062373490974       -1.58683971100110     
 -0.460727750565139       0.342704145594464       0.672045465740942     
 -0.424513624601781      -0.256765619772531      -2.437520115122134E-002
  0.672985234109330       0.112076587791261      -0.345296699467222     
  0.169829876962171        1.21375477809231      -0.302704143204300     
  -1.28851396885792       0.880673477753379      -0.177089333412834     
  0.258709276853257      -0.683475378971038      -0.723049455281527     
 -0.430504229443522      -0.520103257587427      -1.171434513419430E-002
  0.171878436379291       0.911436564371312       0.917713254269844     
   1.63303020419990      -0.508176256024295        1.84356908436825     
  0.520776554262426       -1.06924327931681       -1.21672026012497     
  8.295866593071503E-002 -0.183167101821911      -0.619374576233289     
  0.560566946421007      -0.339139304400668      -0.467384421741707     
  0.959422094441546       9.223781006906062E-002  0.715414132888149     
  -1.10520927050505        1.37866186736152      -0.472157455605376     
  0.255439644600194      -0.769191401539708      -0.552166123741533     
  0.590864141527773      -1.200101270383316E-002 -1.395855427118997E-002
  0.212538825782734        1.63778901603441       8.576528446788176E-002
   1.39252721726804      -0.280337752672309       0.834475029905966     
 -0.945281344174970      -0.573065383831994       -1.61851268106096     
  7.017787072248075E-002 -0.750629097291765      -0.714529861739435     
  0.122502725986244        1.43113488621255      -0.289950139009126     
 -0.623359703731373       0.640891941432407        1.33245373884808     
 -1.028447454027237E-002  0.336974694302008       0.366565171650905     
 -9.298898051141583E-002  0.193302625409963      -0.343712032491448     
  0.249714092693642      -0.197214920130445      -0.670637761367132     
 -0.310742999316271      -0.411763190981018      -0.136184382991332     
 -0.368835597883073      -0.139404605555001       0.339139356456839     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -47.6502885334337       -36.8516087933091       -9.64313016746270     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   10.4594052275744       -28.3861854562828      -0.638866944243039     
**************************************************
     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
--------------------------------------------------
  7.291681241896412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   8.27961115174679      -7.723895241094397E-002  7.820891040526098E-002
  2.962365118168244E-002   8.06711659604955       0.146778711225344     
 -2.353623700590409E-002 -2.430513003908050E-002   7.88974371118276     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.88666789350641        4.40358466649394        2.40272972695535     
   7.76163329317691        3.81530319356194        2.13517777104099     
   3.23629416810819       0.177675431500434        1.88887413692373     
   3.49328538647872        3.85669168167419        6.44437082577891     
   7.55614452457490        7.75819683186762        2.15525811464941     
   7.73201834051785        3.89216968869861        5.79322896438997     
   3.49105630528646       9.346583143529314E-003   6.13228591699262     
   7.87867116093393      -1.318811181818895E-002   5.90234060191307     
   5.62211921728088        5.91133133086722        4.51328285282869     
   1.55231701524000        6.08281934754431        4.29598709946413     
   5.55625011772972        1.66401086109711        3.86909740257512     
   1.83281829272531        1.87334641273158        3.93175509678519     
   5.63819495989238        5.99496553179633       0.292141950979947     
   1.40838544858127        5.86729428237243       0.248647224647590     
   5.75922835111702        1.83780170536383        7.95090194189484     
   1.34243366823587        2.00026307124715       0.199312893853289     
   5.18683800227359        6.20229039786684        2.12535293865607     
   6.17589089133941        3.90653466576490        3.96781003911648     
   3.73566988099735        5.60470039594540        4.76152724274086     
   1.81147850764384        6.42537403896181        2.30281717268635     
   1.22619828411552        4.03486132591899        3.75432493937081     
   7.23447806679286        6.29851072855507        3.71927528671358     
   5.91169800568663        1.74712528275309        2.04664164056336     
   5.32054724642948        7.77629039984855        4.71506814639176     
   3.66151050014631        2.13454100414357        3.58679096047988     
   1.06023481855271        1.58030114696189        2.15434173930370     
   2.06350167574778        7.85914406787292        4.54402958239116     
   7.68397117923855        1.83490100585227        4.52610175659198     
   5.78895617128750        5.40095539636055        6.42436131625070     
   5.09331823121537        3.69672972803784       0.415483069100813     
   3.15509950259934        6.26613197780891        7.82072139964765     
   1.12528594848035        5.85623890023924        6.26094154966434     
   1.92351399985715        3.98276000972273       0.649230999982313     
   7.73004892390048        5.42502708832931       0.643957133056854     
   5.29747580270999        1.97261813773381        5.85937403389533     
   6.09192034465799        7.90800631556815        7.91836167139707     
   3.29806948167050        1.60282218919429       0.227587803282287     
   1.81309239615616        2.18256593831141        5.89421763415561     
   1.00561799237243       0.126452446101717        7.82242567172439     
   7.87393777634757        2.41005762387301        7.65284401071415     
==================================================
     Total energy (eV)
--------------------------------------------------
  -324.029444524320     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  -1.83525273124598       -1.25584791378944      -5.522352105108546E-002
  0.401568987178535       -1.26833371665567        1.04323227316170     
  0.563026595168000       -1.45041276755261       0.714218614180522     
  0.687151959167936       0.188179886803378       0.149440666887572     
  0.459980870922084       0.670981994601191       -1.12076887567118     
 -5.359949914115892E-003 -0.686674028010234       0.208740124189800     
  0.794762969523354      -1.716184114485833E-002  0.120186564006393     
 -0.660949691008276       0.566063670764650       0.594233505892366     
  -1.17014845714856       0.188312369132869      -0.536879924486253     
  0.843595998929947       -1.82198876036768       -1.29668574649356     
  0.795975506252158        1.35351189343305        2.97116366574392     
  -3.07094397180363        1.72285460840526        1.33995826829447     
  0.230193998639646      -0.872446679912098      -0.829011696969449     
 -4.148613268981212E-002  0.391639290988042       0.972651427239616     
 -0.585298110812676       0.576351576201101      -0.594982405959290     
   1.10764672145641       0.571064451599624      -0.626322243477450     
  6.487879746756344E-003  0.927687294129819      -0.518702731618113     
  -1.22979692181693        1.08866388501493      -0.399033678162270     
 -0.276078845266927      -0.796576988904495      -0.727875478630965     
 -0.624794808648287      -0.412223652995967       0.151596536967687     
  8.154456431668791E-002  0.974468868117491       0.697685890505615     
   2.31042642629450      -0.231341246901336        1.58590488810996     
  0.781047853186575       -1.01449021183424      -0.592714602615951     
  0.494349388134366       8.301287347986055E-002 -0.409852411968296     
  9.912057156463120E-004 -0.199750466600207      -0.454380001558222     
  0.591318417881415      -0.128444672043904       0.532541496482218     
  -1.24921365904443        1.29316790911463      -0.480355065905487     
  0.242406339745807       -1.66246181500954      -0.618351959253770     
  0.695016131070797       0.368953828763035      -0.421512110368300     
  0.296660142657291        1.04484723110523       0.352376162216471     
   1.53324165762015       0.105193984861352       0.366867706365736     
 -0.878298031205194      -0.227070131520416       -1.89578232254165     
 -0.295295382669709      -0.840659680638002      -0.490283889643412     
  0.352401334367583        1.62978681038612      -0.269425239898327     
 -0.486157631225665       0.262291830486856        1.44071975613064     
  5.261179317266876E-003 -2.790201390956198E-002  2.276462698482605E-002
 -5.468093750207875E-002  1.892118756861981E-002 -0.529408780823975     
  0.520244613446060      -0.214238081980749      -0.588429994480756     
 -0.530358957600514      -0.489316651774434      -0.352898966563687     
 -0.805409018704150      -0.394466649671325       0.557990374238001     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
  -49.3155627845022       -42.5578917971439       -8.50005001740799     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   8.26336300319697       -25.9922199037198      -0.115602723569303     
**************************************************
     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
--------------------------------------------------
  7.291681241896412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.85936775346739      -4.790977450597703E-002  0.166794573375696     
  2.906926328653850E-002   8.02905969434825       0.285616599067849     
 -2.478571153174771E-002 -2.559542299384150E-002   8.30858865120220     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.11541105689495        3.64570623624998        2.26584602090775     
   6.80735326653509        3.04766894463448        2.33401496282013     
   2.89647830342278        7.43818079486747        2.64160948855105     
   3.00016570380724        3.44055168587399        6.17275264556248     
   6.96621944594408        7.32109374756934        2.28384458111583     
   6.84190132681300        2.94677134842804        6.82769493722454     
   2.70966094436131        7.49648033347966        6.60151074973415     
   6.69941454444000        7.20455349514819        6.57831638132410     
   5.18035505299341        5.42866160997052        4.41953148550201     
  0.818787703543051        5.30328308647729        4.40053032861873     
   4.99758414746442        1.20087902348454        4.16411894825352     
  0.913020448011791        1.47853881774483        3.98616843310903     
   5.07556154520770        5.37014405710065        8.51124518061223     
  0.879995518613969        5.32736611826106        8.51677963846523     
   4.85033591086294        1.11553175565578       0.206962156567631     
  0.937973962325877        1.30959543880804       7.732996498705935E-002
   5.54742501101081        5.30525804298306        2.44647138357341     
   4.61251650586252        3.32190726193572        4.31534015888228     
   2.44860130478888        5.16497054469584        3.84579233258946     
  0.717976956298542        4.93932407166433        2.27335985037771     
  0.763295025895822        3.46270045819364        4.70340461811877     
   6.88886560477392        5.37063778123569        4.75871934333610     
   4.53838237621142        1.09095483929722        2.10827629730097     
   4.28717315561364        7.21786717150955        4.47468024463417     
   2.86213825669580        1.30086657698630        4.50397360909816     
   1.26421726198279        1.75374596333603        2.12761848878912     
  0.958128672291528        7.32707213660552        4.35096272163391     
   6.88140099545343        1.04350564011978        3.78677841639206     
   4.66601302965268        5.30652618770518        6.30165159660115     
   4.90652607397438        3.33151558600909        8.46566860121577     
   3.01251485721398        5.41164269748124       0.726762696591297     
   1.43877846479454        5.45197584667668        6.61497299947759     
   1.01781525311885        3.01682108809319        8.11146725057852     
   6.74391657891433        5.38209579469333        7.70847820391915     
   5.37625620586087        1.33231307690290        6.58725178188558     
   4.91381470398090        7.18935516691537        8.42349078397819     
   3.10641880529319        1.24184241047204        7.83261624036104     
  0.631030814157293        1.01679016521670        6.22238268100565     
  0.732189455483260        7.43722258229970       0.451528608367068     
   6.76502237442636        1.29159751810252       0.481573699153393     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.664242377330     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.820416745870334      -0.559189842095978      -0.430050890870038     
  0.496440603711375        1.42296512885144      -0.113982298017682     
 -0.723333723070712      -0.703152112920267       0.390409362029640     
 -0.154970689190296      -7.472593446484199E-002  0.127341060230267     
 -0.117792164957278      -0.803492277412968       0.821691357055719     
  0.944873085283339        1.47212172223577       -1.08822089805358     
  0.310589005626139      -0.291142840145837       -1.12973614027291     
  0.882592510005683        1.58891388844290       -1.18157044274398     
  -3.05285428936566      -0.924295476804473       0.189921397769394     
 -0.236943662514822       0.574876239787982      -0.145042871890322     
  -2.69269330518674       0.362092700886662       0.960980268676296     
   1.27806319796216       -1.16158332214767        2.72206814868005     
  -2.88445042226921       -2.14934088499604       0.252449513202785     
   1.35338225220840      -0.647804156239326      -8.484021811357805E-003
 -8.372219555043428E-002   1.51931988785256       -1.69369737761637     
   1.02838651709168      -0.846698949241894      -0.513276940790097     
 -0.440170564736886       0.199130591479569       5.365922479948489E-002
  0.999044668393898      -0.238853895403863      -0.738221935872165     
   3.92366013167219       0.281692480220571       0.306482753726245     
  -1.77001700610897       0.183232764302976       -1.45538854803271     
 -0.294233872655279       -1.62892303185300       5.637344244180269E-002
  0.891671538312130       0.501525810113614       0.904391582941603     
  0.443515573246035       0.215777681126172      -0.307398633201889     
   1.28195556383943       0.254413449891687       1.680543206805484E-002
 -0.513030784429831       0.576068444823695      -0.164668842066153     
 -2.202150263353662E-002 -0.468369281379153      -0.287581371356995     
  0.197642697142807      -0.421988088939122       -1.04956876487446     
 -0.267911637876809       0.662805956519850      -0.377223082461878     
 -0.842316495887429      -6.618066958345231E-002 -0.884446075912754     
  0.504198156569491       0.293777106568123       0.938036464542421     
  0.222219808410892       0.244766272876141       0.124164105484261     
 -0.173004007991162       0.189208997437265      -0.570677935668683     
 -0.508737684734615        2.28676688643952      -0.189528227562634     
   1.98821536200768       -1.65759750123420        2.26571008217978     
 -0.699632415402134       -1.11149323705820       -1.13363764305377     
  0.534069334014247        1.29055097742180       0.533400976220308     
  -1.10897394746754      -0.172992177596301       0.699310477666841     
 -0.339466951231229      -0.115683403114120       0.235095060188230     
  0.513133863681937      -0.373279654708097       0.599184559927315     
 -2.032022090901200E-003  0.292740676725036        1.26372093037205     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   10.7096060794038       -26.0909549658894       -75.7788763392965     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
   1.01527065991343       -21.1904409237671       -2.91985045210060     
**************************************************
     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
--------------------------------------------------
  7.291681241896412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.86309758894663      -2.998992293351455E-002  0.163130958976032     
  2.906338558557500E-002   8.02610219045126       0.283886053475573     
 -2.480954817023367E-002 -2.562003833901632E-002   8.31657909455680     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.12734372949363        3.64827917915720        2.26995399700147     
   6.81917511987791        3.05894548210933        2.35207812489852     
   2.88631806222873        7.43858030078495        2.63895253857222     
   3.00628618290693        3.43930093677992        6.18983821399229     
   6.95311901555219        7.33797656667379        2.26345528293338     
   6.84905745280960        2.95538204034526        6.84312446475087     
   2.72574832955174        7.49594404285556        6.56351632065337     
   6.69509696510024        7.22803391579840        6.56768819262576     
   5.20117224457758        5.42170441763425        4.43930502901037     
  0.869545243041252        5.30674236539131        4.42681796033298     
   5.02972926353379        1.19266958772572        4.15644387484988     
  0.922541254452812        1.51336756951851        3.99035060447315     
   5.04890800078076        5.37828477624106        8.52342285217206     
  0.868825386473072        5.34585120765674       0.211597245065562     
   4.87699603168075        1.14763047249085       0.233903066722665     
  0.917100510568474        1.29540751212591       8.968305697563070E-002
   5.51230040272690        5.36222149060083        2.50815950419429     
   4.70086007681437        3.33528933926861        4.28884685603469     
   2.44802162693972        5.10542460051407        3.82558179464076     
  0.664210654303772        4.98634496069744        2.30786664916732     
  0.769528630458298        3.47582002935651        4.71605400625196     
   6.89945707509950        5.40314128522524        4.79768895577167     
   4.58138341548478        1.06701815891342        2.12948236915044     
   4.30944411748127        7.18150945128099        4.49029022094022     
   2.84119060451393        1.27345118533065        4.47013155976201     
   1.26385860222285        1.70802514141288        2.16820429282712     
  0.988660737671991        7.34735312411790        4.33330314257170     
   6.90783097428277        1.04395845640200        3.68772138635925     
   4.68075972466581        5.26474082949897        6.23790626443524     
   4.91652563346889        3.38366558144269        8.49155834972457     
   3.02455099287530        5.38761086548504       0.754963138698556     
   1.48254757266784        5.42924409016712        6.65338351031510     
   1.02170262356446        2.99493302376841        8.14008766103208     
   6.77687033933099        5.34977435487423        7.75940580750267     
   5.39221665754388        1.32344948181999        6.59148604611020     
   4.95098966757278        7.21818690389436        8.40164705108412     
   3.08317582853018        1.26529807911823        7.79130898068423     
  0.594430251343197        1.01814320167928        6.19670579538666     
  0.756308147780385        7.43927053677315       0.476878482882290     
   6.85015063815920        1.25039899722197       0.478510587731159     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.713978196385     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
 -0.636472596993599      -0.840336336051711      -0.649845313355982     
  0.407411764240069        1.64136044323698      -0.171577530563994     
 -0.663327217183101      -0.679344208364817       0.388238890309168     
 -0.104882865613912      -0.226735896731891       0.176311376599411     
 -2.430394391564878E-002  -1.12537607130372       0.936326722229895     
  0.973291819579486        1.53314080599369       -1.12920708639939     
  0.153094428603623      -4.104331148106825E-002 -0.801419764898624     
  0.945665918434292       0.979025601147425      -0.632836316676863     
  -3.15808870298457       -1.05868335952860      -0.283137677198590     
  -1.87889359554827       0.920011804440515      -0.147775607815468     
  -2.42630159665634       0.347093625765603       0.987918022998989     
   1.07105762362841       -1.69642935189747        2.85169181480616     
  -2.22793218229957       -1.71986298467913       0.179950156220097     
   1.42488023546961      -0.565418611380749       0.100508903443772     
 -0.560809591211161        1.19340359822567       -2.18102594252607     
   1.64749047738974       -1.01484748081147      -0.639612259462668     
 -0.382855587071433       2.131919604375962E-002 -0.281370853609183     
  0.795832531245281      -0.186945148121650      -0.619573630907937     
   4.42317657941903       0.554292990688548       0.426730950913919     
  -1.56582518946936       5.696947768794454E-002  -1.58524681087497     
 -0.322447089584751       -1.82993045728340       9.687062296096265E-002
   1.41241641109103       0.618222249793557       0.883304382592818     
  0.280463686656238       0.299737745082095      -0.565836684063998     
   1.23502534819107       0.281388854268071       7.479230930985002E-002
 -0.287149357088609       0.863962728041820      -3.607429351302955E-002
  0.288142436899465      -4.660457782596678E-002 -0.366762510669004     
  0.355596253176979      -0.845624290937371      -0.825941374629713     
 -0.132544150156670       0.821384822010955       0.139594922003187     
 -0.895310876936148      -0.103257233678626      -2.126215433226169E-002
  0.545165702238877      -0.126593058137619       0.920233678623238     
  0.223339074886471       0.453563295189649       4.148056076131890E-002
 -0.159796305613230       0.253826151805520      -0.789456420243575     
 -0.541280456745316        2.66758308147678      -0.168347733735180     
   1.37475585771767      -0.899913266215177        1.89241918858158     
 -0.683901070754146      -0.824499958043152       -1.06035099389076     
  0.392411800653386       0.572357274684902       0.513958876624151     
 -0.646069735103285      -0.215613431342815       0.976782661644425     
 -0.315182677227880      -0.125898737420802      -0.172290810671553     
  0.716445376161852      -0.750882469010184       0.409396412582656     
  -1.06797266053467       0.837361009874080        1.10674329593874     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   9.78089596945645       -20.6267078429907       -63.1650819517054     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  0.907356216742567       -19.6362994619317       -6.10819754395573     
**************************************************
     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
--------------------------------------------------
  7.291681241896412E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.92085258232198       7.990661979413222E-002  0.145021121207066     
  2.908240291697894E-002   7.99236658881822       0.235184892242901     
 -2.494907874166254E-002 -2.576412716181758E-002   8.36335209605215     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.20594247451590        3.58062469168362        2.22902500003604     
   6.96067059173695        3.21830233276013        2.43940871455279     
   2.83236312612593        7.41626015298428        2.59543610271839     
   3.04859015110856        3.40513779377270        6.29472755814158     
   6.90590294828012        7.36954924419726        2.16220182260787     
   6.98656898539013        3.05574265489824        6.87695849383609     
   2.84775401266654        7.47893668857661        6.24752685508457     
   6.72982574637667        7.37989075616769        6.49395860908574     
   5.09446781707285        5.19932514555928        4.40695874251410     
   1.12935884531978        5.34527362256061        4.50911822600328     
   5.07620018447023        1.20067440249307        4.21391713071277     
   1.01449973618626        1.56056542407526        4.26692428648205     
   4.86689619570934        5.37717986527654       0.245683763147399     
  0.847000063292091        5.24539989807902       0.218319035468797     
   4.97806420320615        1.39081727561001       0.173392456483010     
   1.06907794691956        1.20859020255450       8.784157793793523E-002
   5.23452769960990        5.63754708883310        2.53734070675703     
   5.46672854948722        3.26927881687328        4.00000725660948     
   3.20607466666429        5.07811491902873        4.10485923770548     
  9.357925977097413E-002   5.21145036502661        1.94440689503506     
  0.773869362680785        3.34107397186675        4.72991656381556     
   7.23071801200327        5.76324095790404        5.15726000206166     
   4.78859430835052        1.03077384439653        2.08775499768134     
   4.81738039315443        7.24718839276843        4.69726833968990     
   2.95287341020007        1.48655739324179        4.41734173702630     
   1.47904748083193        1.50376951018203        2.19868521230617     
   1.33935741870550        7.10592303503195        4.10844771935697     
   7.05647205842037        1.26895716175130        3.64526968790626     
   4.55467830874076        4.92663925843814        6.43793881309281     
   5.09870670199747        3.39737688885099       0.529194353207802     
   3.14542007821581        5.45826590301016       0.873894195593746     
   1.70952895198567        5.46280685333433        6.63723644576029     
  0.890693428584340        3.33068467550586        8.32436209971448     
   6.82974900108912        5.14516491066022        8.37302535416897     
   5.24088507928856        1.33124987256661        6.21944697393826     
   5.19183748017005        7.23694714878811        8.42715061883384     
   2.69704291650040        1.27583657210723        7.74622449913865     
  0.396082286300951        1.00954242941630        6.04874109055989     
   1.19205354401558        7.24110236691981       0.638019067404516     
   7.01770263647081        1.44677165743610       0.564645186581893     
==================================================
     Total energy (eV)
--------------------------------------------------
  -323.038399183519     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  0.154308448682043      -0.980707310019587       9.862496857599982E-002
   1.04236148104081       0.577906518736123       -2.48318316227103     
   2.09216066560759       0.131794703652251       -2.18035309243550     
  -1.27928950524703      -0.676089693835092       0.190436868645389     
 -0.351778458496809      -0.108505706442265       0.522357509899375     
 -0.101087944329363        1.64519991169461      -0.454780198541446     
  0.554073104468079      -0.208060054738253        1.23564654272166     
 -0.133266713118612      -0.472144128207663       0.970607360561570     
  0.741009029365354        1.29577423465426       8.119382213095204E-002
 -0.979496368937847       -1.73279290241801       0.812998567033959     
 -0.174762434226319       0.797714203338746      -0.567353774095230     
 -0.482606093047935       -2.05460890652047       -1.90889001143510     
   2.30840215064018      -3.532454757778325E-002 -0.423038314493073     
  0.638970813942942       0.802855225362334      -0.271946514613073     
 -0.757297940492549       -1.19227027087805      -0.191994284785551     
 -0.869483112972595       0.476608086582268       0.712907169045094     
  0.349199099262983      -0.578691606635472       0.881834601285689     
  -2.17702233315341       0.187273938582813        1.42625395787585     
  -2.92049901032588      -0.814820341912753      -0.430662804084100     
   2.39763983945223      -0.342425970308980        1.07137759015595     
  0.323075489457336        1.66184711498302       1.331081385703239E-002
 -0.321052017231416       -1.53237866383424       -1.33544490936757     
 -0.668951514507494       0.252498132063958       0.829826473391353     
 -0.129373926253905       0.591402896354113       0.399615471857917     
  0.222156114454404       0.126406319661675       0.811766254990994     
  0.183814584692464       0.851624401031852       0.472335387337314     
 -0.430565553535960        1.27061812036700        1.24545796568569     
  0.293242791040880       -1.40503271351743        1.22030658912969     
   1.62249780781872       0.577454446661776      -0.512768696088109     
  -1.33866425566673      -0.544328352896187      -0.105967163523328     
  -1.62718401180778      -0.738116372390529       0.306484057921057     
 -0.720054457981437       7.909347299226231E-002  0.359056925983662     
  0.736572358656437      -0.629041144759771      -0.363374725167188     
 -9.300302449713498E-002  0.689382346227799       -1.71313854942094     
 -8.076952614889660E-002  0.947415342569556       0.654511339847286     
 -0.405943202091682       0.790785284415817       1.841280427370423E-002
   1.63271522494321       0.102005109984405      -0.284166353321416     
  0.758582226426363       3.476003349134714E-002  0.286317092664002     
  -1.00795999328847       0.447779083647667      -0.444103644335743     
  0.973142150644573      -0.267970480620938      -0.952928268320852     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   1.91886661879208       -30.8137278301943       -50.2539799148132     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -3.68207958371998       -19.1033330452087       -3.57248050183240     
**************************************************
     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
--------------------------------------------------
  7.352057168618761E-002
==================================================
     Primitive lattice vectors (ang.)
--------------------------------------------------
   7.93160918551233       9.538376018014140E-002  0.143223619000532     
  2.908778713366408E-002   7.98145970983219       0.219696731547864     
 -2.495549221959874E-002 -2.577075015836411E-002   8.36550200206464     
==================================================
     Atomic positions (ang.)
--------------------------------------------------
   3.21606574474924        3.55819766921963        2.21609018610580     
   6.99116060708693        3.25082876231154        2.43512974493367     
   2.83344071663317        7.40763206740162        2.57140971867706     
   3.05128325264497        3.39621776691730        6.30319961614212     
   6.90001335689874        7.36276396313347        2.14616368563476     
   7.01305828550451        3.07367678145638        6.86840588589927     
   2.86683380269653        7.47559997015984        6.19278092286081     
   6.73560239084702        7.39229012872189        6.48016932532066     
   5.06776817963461        5.16469917076545        4.38641595133269     
   1.15386600404419        5.32484900740906        4.50785432006667     
   5.07315190969636        1.21085229233326        4.22382790441159     
   1.01919259605581        1.53309047358526        4.29671591396967     
   4.87116754477884        5.36822933122310       0.241078474122986     
  0.871620118867274        5.22705587067537       0.207139026931280     
   4.98192760606436        1.41167318370761       0.139843723498667     
   1.10937057441564        1.20339626332532       8.598721414973542E-002
   5.21213879416220        5.65522892486051        2.51390849994249     
   5.51281333208679        3.25832788780740        3.99405178666420     
   3.23415618937079        5.07883296333624        4.17362511405950     
  0.103934144698990        5.21560520977619        1.90483886331747     
  0.797800981706151        3.38899184786592        4.72546051063014     
   7.26036379089559        5.75534797339639        5.15063063695810     
   4.76594980432882        1.05222553084388        2.08700247242716     
   4.91583150860038        7.29812866698256        4.74551491865973     
   3.01393543177594        1.54702796593990        4.44551972943954     
   1.54556977578753        1.51064107832496        2.19904275194734     
   1.37989235224414        7.07666452843455        4.12168603867639     
   7.09559706634926        1.26483295054331        3.75783374608113     
   4.59095361781290        4.88622766071825        6.49205778773982     
   5.06308582654436        3.31751361611185       0.578059172417949     
   3.09533765134069        5.44973889274439       0.876043993193648     
   1.71429312913614        5.49227756064980        6.61314849155221     
  0.875982826763647        3.34625694891285        8.33935370115842     
   6.75138578172932        5.15795037752882        8.37957798205725     
   5.17598695774208        1.37906214158508        6.15765865736058     
   5.18852233241587        7.22389035105030        8.43623350622609     
   2.68604994565676        1.26578406541833        7.75241509348222     
  0.409458936712799        1.00944729813571        6.03389546185680     
   1.24679362297495        7.21557520377896       0.628736895159090     
   7.03739531434023        1.51428548259257       0.521835159906672     
==================================================
     Total energy (eV)
--------------------------------------------------
  -322.807832199273     
==================================================
     Forces (eV ang.^-1)
--------------------------------------------------
  4.403745417491127E-002  -1.10711095593900       0.176978336156971     
   1.07844431638615       9.061512073309867E-002  -2.26186091247772     
   2.09993727086116       0.141444003958195       -2.41545304710882     
  -1.23971404515652      -0.600502080322727       0.149938187922694     
 -0.316086583705905       6.079501730798202E-002  0.354899083184455     
 -0.256999269016008        1.75079197326437      -0.490974986433463     
  0.521073611750933      -0.247936295757320        1.50652803342899     
 -8.218059255267952E-002 -0.640626198743893       0.804796706412738     
   1.32277247042473        1.55695630288685       0.417696301598095     
  -1.20231925694635       -1.71807044694853        1.02725609263094     
  7.954842163474804E-002   1.19303998947248      -0.768627911534817     
 -0.290612844049782       -1.20078473504480       -2.10988314122116     
   1.52197480289844      -0.181401110788221      -0.239498052578595     
  0.776647471691808        1.42849429915493      -0.503217542166032     
 -0.708766110463549       -1.57006483021369       0.247377650444435     
  -1.86380452463822       0.321032438072440        1.06812644365374     
  0.300154611799231      -0.660453877172320        1.04682553746737     
  -2.18536038617314      -0.292436132324800        1.23651450581580     
  -2.81656899193086      -0.734223875160964      -0.624518360591463     
   2.00267283083523      -0.344027090627146        1.44007502472506     
  0.391914675087505       0.892615697477599      -4.292571529449089E-002
 -0.493984534275955       -1.31880545296332       -1.25830547802936     
 -0.350009224517599      -2.412785558015924E-002   1.06128492059049     
 -0.425789357269751       0.534655445201515       3.880438347164000E-002
 -0.192193472765250      -0.133934780981928       0.585742127179799     
 -0.143603784205011       0.806959819785099       0.423600130046802     
 -0.353687913313834        1.53699965839440        1.10668393146106     
  5.783681790023330E-002  -1.18692215400069       0.395666978065777     
   1.44936516237852       0.562746000163048      -0.725268780088945     
  -1.22507087803936       0.424084346899197      -0.268283362130458     
 -0.784647213011094       -1.00805048162394       0.211188231301157     
 -0.665812878200845      -0.118414625290210       0.485074755647561     
  0.805672889436057      -0.892958681412999      -0.512992107781522     
  0.440618032172490       0.379188546793323       -1.55888091268030     
  0.330608450071945       0.788063980220448        1.18642940941854     
 -0.325319913869689        1.26199518731071      -0.134296357731388     
   2.43544609210398       0.228824302146984      -0.677624930869842     
  0.717609480489312      -7.017775144559400E-003  0.757495564497645     
  -1.36935307577838       0.792313398871745      -0.400002751795124     
  0.909851863948144      -0.742958551763534      -0.702754876577786     
==================================================
     Stress (kbar)
--------------------------------------------------
     XX YY ZZ
--------------------------------------------------
   3.01930751952155       -25.9750764664025       -49.6056181988765     
--------------------------------------------------
     XY YZ ZX
--------------------------------------------------
  -6.04713956264413       -15.3968296168608       -2.83156829115880     
